Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-50063.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= 50065. 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 9-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-43,75=-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; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-43,75=-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; 1/7=1,18=20,19=15,26=6/3(-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 0.73282 -1.7537 2.57393 F -3.56767 -1.04564 1.76782 F -7.01802 -1.09259 -1.39226 O -0.86865 0.23999 -1.28576 N -2.0828 2.03664 0.69362 N 1.53693 -1.03829 0.24761 N -1.77107 2.73023 -0.42232 N -3.44087 3.75639 0.6967 N 8.60554 1.02913 -1.65562 C -1.55025 -0.22959 -0.15393 C -0.89356 -1.58762 0.25466 C -1.39704 0.79721 0.99292 C -3.03409 -0.46261 -0.47036 C -0.80177 -2.53584 -0.94377 C 0.46649 -1.41364 0.8747 C -3.96832 -0.85754 0.48725 C -3.51612 -0.29412 -1.77049 C 2.63607 -0.98863 1.07426 C -5.3077 -1.0751 0.21017 C -4.85163 -0.50125 -2.10004 C -3.08173 2.66111 1.34165 C 2.38587 -1.34296 2.37743 C -5.72901 -0.88845 -1.09859 C 3.92691 -0.56811 0.51014 C -2.61552 3.74935 -0.37446 C 5.11507 -0.62149 1.25279 C 3.97709 -0.09718 -0.80965 C 6.31752 -0.21161 0.70098 C 5.17574 0.31432 -1.37069 C 6.35686 0.2616 -0.61841 C 7.59673 0.68488 -1.19127 H -1.54664 -2.02887 1.01512 H -0.3327 1.01107 1.12192 H -1.80415 0.41176 1.92796 H -0.13583 -2.11533 -1.69838 H -1.78807 -2.69257 -1.38818 H -0.40686 -3.50485 -0.62714 H -1.0245 1.20267 -1.34213 H -2.80372 0.00023 -2.53306 H -5.99618 -1.37913 0.98933 H -5.21502 -0.36756 -3.11263 H -3.50352 2.28929 2.26532 H 3.06793 -1.37887 3.21461 H -2.62614 4.51226 -1.14052 H 5.10708 -0.99563 2.27177 H 3.05647 -0.06034 -1.38183 H 7.23287 -0.25765 1.2816 H 5.20672 0.67944 -2.39199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7533 estimate D2E/DX2 ! ! R2 R(1,22) 1.7146 estimate D2E/DX2 ! ! R3 R(2,16) 1.3549 estimate D2E/DX2 ! ! R4 R(3,23) 1.3377 estimate D2E/DX2 ! ! R5 R(4,10) 1.4022 estimate D2E/DX2 ! ! R6 R(4,38) 0.9768 estimate D2E/DX2 ! ! R7 R(5,7) 1.3504 estimate D2E/DX2 ! ! R8 R(5,12) 1.4478 estimate D2E/DX2 ! ! R9 R(5,21) 1.3445 estimate D2E/DX2 ! ! R10 R(6,15) 1.2961 estimate D2E/DX2 ! ! R11 R(6,18) 1.3762 estimate D2E/DX2 ! ! R12 R(7,25) 1.3244 estimate D2E/DX2 ! ! R13 R(8,21) 1.3208 estimate D2E/DX2 ! ! R14 R(8,25) 1.3523 estimate D2E/DX2 ! ! R15 R(9,31) 1.1627 estimate D2E/DX2 ! ! R16 R(10,11) 1.5628 estimate D2E/DX2 ! ! R17 R(10,12) 1.5469 estimate D2E/DX2 ! ! R18 R(10,13) 1.535 estimate D2E/DX2 ! ! R19 R(11,14) 1.5309 estimate D2E/DX2 ! ! R20 R(11,15) 1.5048 estimate D2E/DX2 ! ! R21 R(11,32) 1.0952 estimate D2E/DX2 ! ! R22 R(12,33) 1.0932 estimate D2E/DX2 ! ! R23 R(12,34) 1.0902 estimate D2E/DX2 ! ! R24 R(13,16) 1.3949 estimate D2E/DX2 ! ! R25 R(13,17) 1.3968 estimate D2E/DX2 ! ! R26 R(14,35) 1.0907 estimate D2E/DX2 ! ! R27 R(14,36) 1.0931 estimate D2E/DX2 ! ! R28 R(14,37) 1.0932 estimate D2E/DX2 ! ! R29 R(16,19) 1.3849 estimate D2E/DX2 ! ! R30 R(17,20) 1.3911 estimate D2E/DX2 ! ! R31 R(17,39) 1.0843 estimate D2E/DX2 ! ! R32 R(18,22) 1.3735 estimate D2E/DX2 ! ! R33 R(18,24) 1.4701 estimate D2E/DX2 ! ! R34 R(19,23) 1.3875 estimate D2E/DX2 ! ! R35 R(19,40) 1.0833 estimate D2E/DX2 ! ! R36 R(20,23) 1.3866 estimate D2E/DX2 ! ! R37 R(20,41) 1.0841 estimate D2E/DX2 ! ! R38 R(21,42) 1.0814 estimate D2E/DX2 ! ! R39 R(22,43) 1.0804 estimate D2E/DX2 ! ! R40 R(24,26) 1.4022 estimate D2E/DX2 ! ! R41 R(24,27) 1.4022 estimate D2E/DX2 ! ! R42 R(25,44) 1.0812 estimate D2E/DX2 ! ! R43 R(26,28) 1.3851 estimate D2E/DX2 ! ! R44 R(26,45) 1.0855 estimate D2E/DX2 ! ! R45 R(27,29) 1.386 estimate D2E/DX2 ! ! R46 R(27,46) 1.0846 estimate D2E/DX2 ! ! R47 R(28,30) 1.4022 estimate D2E/DX2 ! ! R48 R(28,47) 1.0849 estimate D2E/DX2 ! ! R49 R(29,30) 1.4013 estimate D2E/DX2 ! ! R50 R(29,48) 1.085 estimate D2E/DX2 ! ! R51 R(30,31) 1.4299 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.3647 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.401 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.0796 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3446 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.5335 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2993 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.6019 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5043 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3246 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.1468 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.7525 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9586 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.1579 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4464 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.0228 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.7696 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3235 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8749 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2534 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.4233 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.5964 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.5461 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6437 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.285 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3565 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3603 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.2902 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4754 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2321 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.8393 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6689 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1158 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9597 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.756 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.4574 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.5542 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.9441 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.4898 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.347 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.9531 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.6999 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2666 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4269 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3043 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5272 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7576 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7139 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.4668 estimate D2E/DX2 ! ! A49 A(16,19,40) 120.9858 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5474 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5531 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6497 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7972 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5981 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.8058 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.5952 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.2531 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.7865 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.9595 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6287 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5903 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7809 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9984 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2521 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.7495 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9484 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5758 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.475 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8888 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.269 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.8398 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.776 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5287 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6952 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.9395 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4433 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6167 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0307 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3729 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5964 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.6146 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0781 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3072 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9247 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9732 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3647 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.1756 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2842 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4049 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -158.824 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.6933 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 82.1099 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.9968 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.1196 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.4129 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.8436 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.886 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 119.9515 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.792 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -2.5217 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.4217 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.8854 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -178.0046 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.3024 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3354 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.0829 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1104 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5018 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2187 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.8911 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5137 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.8077 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4619 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8728 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.0293 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.7714 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.7574 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.6371 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.8364 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.6348 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.057 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.1423 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6711 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.9407 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -52.4705 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.741 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -175.5786 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.0102 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.2603 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.0473 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -174.4586 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 65.271 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.2884 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.2922 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.758 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.6614 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.251 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.3296 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.2772 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.0724 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.9753 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.1604 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.49 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.5871 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.775 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.8754 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0275 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 111.2592 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.0795 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.3084 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.353 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.5614 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.0999 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2517 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7424 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.6939 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.3003 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6944 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2302 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2355 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2288 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8591 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1557 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1351 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.85 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0143 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9992 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4348 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.55 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1666 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.49 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7424 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0859 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.4462 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.6223 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 6.994 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.9375 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9815 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.1086 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0334 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9064 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9619 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1663 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0529 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8188 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5973 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.973 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3345 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0952 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6426 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2563 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2911 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8099 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1479 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8923 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2898 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4546 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0622 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8799 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9589 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0168 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0867 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9688 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6598 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2223 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1293 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9889 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9282 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0463 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-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 0.732818 -1.753702 2.573930 2 9 0 -3.567668 -1.045637 1.767815 3 9 0 -7.018016 -1.092594 -1.392261 4 8 0 -0.868647 0.239988 -1.285761 5 7 0 -2.082802 2.036636 0.693621 6 7 0 1.536927 -1.038291 0.247612 7 7 0 -1.771067 2.730233 -0.422321 8 7 0 -3.440867 3.756390 0.696701 9 7 0 8.605539 1.029128 -1.655616 10 6 0 -1.550246 -0.229590 -0.153925 11 6 0 -0.893559 -1.587621 0.254663 12 6 0 -1.397036 0.797212 0.992919 13 6 0 -3.034085 -0.462608 -0.470363 14 6 0 -0.801771 -2.535841 -0.943774 15 6 0 0.466490 -1.413638 0.874697 16 6 0 -3.968321 -0.857535 0.487252 17 6 0 -3.516124 -0.294122 -1.770490 18 6 0 2.636074 -0.988629 1.074258 19 6 0 -5.307701 -1.075103 0.210171 20 6 0 -4.851627 -0.501246 -2.100036 21 6 0 -3.081725 2.661106 1.341652 22 6 0 2.385872 -1.342956 2.377427 23 6 0 -5.729012 -0.888454 -1.098595 24 6 0 3.926910 -0.568107 0.510142 25 6 0 -2.615520 3.749350 -0.374456 26 6 0 5.115071 -0.621494 1.252794 27 6 0 3.977086 -0.097178 -0.809646 28 6 0 6.317525 -0.211613 0.700984 29 6 0 5.175743 0.314323 -1.370692 30 6 0 6.356863 0.261601 -0.618414 31 6 0 7.596733 0.684881 -1.191268 32 1 0 -1.546643 -2.028874 1.015117 33 1 0 -0.332699 1.011075 1.121916 34 1 0 -1.804148 0.411761 1.927955 35 1 0 -0.135827 -2.115329 -1.698375 36 1 0 -1.788074 -2.692572 -1.388181 37 1 0 -0.406859 -3.504847 -0.627142 38 1 0 -1.024503 1.202669 -1.342131 39 1 0 -2.803716 0.000234 -2.533062 40 1 0 -5.996179 -1.379127 0.989333 41 1 0 -5.215018 -0.367556 -3.112632 42 1 0 -3.503521 2.289288 2.265324 43 1 0 3.067926 -1.378869 3.214611 44 1 0 -2.626139 4.512257 -1.140519 45 1 0 5.107084 -0.995632 2.271768 46 1 0 3.056465 -0.060341 -1.381833 47 1 0 7.232870 -0.257654 1.281601 48 1 0 5.206720 0.679444 -2.391992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432308 0.000000 3 F 8.731733 4.679016 0.000000 4 O 4.629979 4.273391 6.293001 0.000000 5 N 5.082316 3.585962 6.204782 2.935995 0.000000 6 N 2.563232 5.326158 8.710866 3.126022 4.770381 7 N 5.945808 4.720346 6.563937 2.785895 1.350401 8 N 7.162733 4.921669 6.377492 4.786602 2.191325 9 N 9.360178 12.814503 15.769164 9.514186 10.989751 10 C 3.869947 2.903276 5.672280 1.402189 2.477444 11 C 2.837549 3.119973 6.361319 2.390331 3.839560 12 C 3.680086 2.950966 6.391859 2.404595 1.447766 13 C 5.012405 2.373621 4.137449 2.418189 2.916508 14 C 3.916752 4.150134 6.397328 2.797616 5.022912 15 C 1.753273 4.148194 7.826877 3.030619 4.293724 16 C 5.220924 1.354897 3.590050 3.735788 3.460346 17 C 6.249629 3.617601 3.611629 2.743970 3.682212 18 C 2.541011 6.242651 9.964737 4.400257 5.618265 19 C 6.521942 2.335559 2.343773 4.865437 4.507396 20 C 7.389224 4.111591 2.354544 4.132384 4.681000 21 C 5.963202 3.762672 6.087605 4.202716 1.344527 22 C 1.714618 5.992050 10.134414 5.149422 5.850290 23 C 7.482736 3.593386 1.337701 4.993151 5.006300 24 C 3.983350 7.614360 11.121404 5.184173 6.552480 25 C 7.084344 5.337397 6.622863 4.024632 2.087574 26 C 4.715022 8.708335 12.426989 6.556775 7.693355 27 C 4.971713 8.029084 11.055431 4.880727 6.598122 28 C 6.088918 9.977513 13.527544 7.469415 8.695986 29 C 6.290974 9.388661 12.274675 6.045444 7.740428 30 C 6.773654 10.290737 13.465514 7.256295 8.723539 31 C 8.199801 11.678815 14.723814 8.477589 9.953564 32 H 2.775168 2.370201 6.050455 3.301735 4.113295 33 H 3.299646 3.887451 7.445802 2.584323 2.073179 34 H 3.397456 2.293394 6.361709 3.351513 2.059477 35 H 4.374690 4.993621 6.964497 2.500959 5.172153 36 H 4.789018 3.979907 5.469208 3.075019 5.175536 37 H 3.822595 4.666288 7.078967 3.830250 5.938117 38 H 5.211894 4.603730 6.418173 0.976844 2.441267 39 H 6.454822 4.491660 4.500669 2.314678 3.883057 40 H 6.923197 2.571948 2.607344 5.838593 5.202826 41 H 8.344767 5.195413 2.595411 4.753684 5.484385 42 H 5.864092 3.372440 6.096452 4.873643 2.133665 43 H 2.450245 6.799660 11.091954 6.194405 6.674658 44 H 8.021344 6.343112 7.125048 4.621921 3.128575 45 H 4.449739 8.689522 12.666987 7.063436 7.961134 46 H 4.890283 7.400691 10.127232 3.937757 5.925950 47 H 6.794038 10.840154 14.523581 8.513141 9.612036 48 H 7.113113 9.862544 12.392891 6.190877 8.031196 6 7 8 9 10 6 N 0.000000 7 N 5.058993 0.000000 8 N 6.925971 2.256865 0.000000 9 N 7.606693 10.587196 12.573275 0.000000 10 C 3.216499 2.980159 4.492889 10.343085 0.000000 11 C 2.491802 4.457824 5.936550 10.036404 1.562828 12 C 3.540154 2.424742 3.608563 10.349881 1.546948 13 C 4.662730 3.433913 4.396300 11.794530 1.534995 14 C 3.021848 5.379868 7.017703 10.085296 2.550073 15 C 1.296131 4.884730 6.482925 8.866437 2.554850 16 C 5.513425 4.304338 4.648697 12.893926 2.579246 17 C 5.491798 3.742928 4.743347 12.194216 2.546001 18 C 1.376203 5.957565 7.719259 6.867173 4.428301 19 C 6.844829 5.233394 5.202413 14.194619 3.868582 20 C 6.827407 4.769385 5.285778 13.551194 3.841909 21 C 6.017841 2.198682 1.320830 12.175348 3.596985 22 C 2.312929 6.458297 7.923324 7.783089 4.810442 23 C 7.391116 5.405328 5.480262 14.472966 4.334581 24 C 2.449901 6.649472 8.545187 5.397336 5.527641 25 C 6.367990 1.324383 1.352266 11.616933 4.124973 26 C 3.739950 7.839578 9.627003 4.833919 6.823408 27 C 2.820969 6.417596 8.493827 4.838058 5.567666 28 C 4.872685 8.679953 10.534291 3.511127 7.914102 29 C 4.205883 7.415807 9.506204 3.515057 6.856770 30 C 5.066705 8.496814 10.485161 2.592572 7.935956 31 C 6.462271 9.619273 11.611512 1.162676 9.250922 32 H 3.328472 4.976514 6.095798 10.933938 2.145716 33 H 2.908575 2.721962 4.168725 9.359867 2.156256 34 H 4.011108 3.301546 3.921910 11.026546 2.193176 35 H 2.782981 5.270844 7.150997 9.289829 2.818141 36 H 4.058090 5.508175 6.976214 11.043087 2.765182 37 H 3.259969 6.385862 7.980183 10.140908 3.501225 38 H 3.756342 1.933096 4.064129 9.636706 1.933806 39 H 5.258504 3.602011 4.994601 11.489109 2.698944 40 H 7.577203 6.060625 5.743587 15.033483 4.732314 41 H 7.571650 5.356759 5.887747 13.967155 4.712063 42 H 6.367893 3.227889 2.148695 12.790274 4.001599 43 H 3.356044 7.316273 8.664591 7.757752 5.830557 44 H 7.075776 2.102990 2.147206 11.770646 4.961454 45 H 4.104272 8.273400 9.906060 5.635884 7.126770 46 H 2.433202 5.658006 7.816845 5.661636 4.770554 47 H 5.841429 9.638553 11.418552 3.488162 8.899699 48 H 4.835856 7.534909 9.684440 3.495211 7.175784 11 12 13 14 15 11 C 0.000000 12 C 2.546751 0.000000 13 C 2.524514 2.531456 0.000000 14 C 1.530947 3.900559 3.083122 0.000000 15 C 1.504807 2.893884 3.868807 2.484887 0.000000 16 C 3.168799 3.099257 1.394916 3.858962 4.486303 17 C 3.556998 3.649380 1.396810 3.616141 4.910351 18 C 3.672715 4.411555 5.900276 4.276108 2.219809 19 C 4.444019 4.405855 2.451042 4.875320 5.822154 20 C 4.731926 4.815243 2.441472 4.677377 6.161482 21 C 4.901153 2.536512 3.611545 6.117975 5.423229 22 C 3.914161 4.561532 6.185536 4.755462 2.438692 23 C 5.069689 5.097246 2.799759 5.197649 6.523338 24 C 4.933721 5.517388 7.030503 5.324122 3.580828 25 C 5.643067 3.474124 4.233791 6.566387 6.141304 26 C 6.167115 6.669917 8.330862 6.595351 4.730725 27 C 5.203591 5.738498 7.028881 5.366800 4.110275 28 C 7.354749 7.785718 9.428025 7.667571 5.975755 29 C 6.564724 7.001519 8.295510 6.635990 5.495879 30 C 7.533293 7.937646 9.419995 7.692697 6.303356 31 C 8.907303 9.255872 10.716843 8.998287 7.714425 32 H 1.095223 2.830130 2.621512 2.156178 2.109725 33 H 2.796411 1.093248 3.464763 4.131309 2.564967 34 H 2.761631 1.090232 2.833583 4.235557 3.097940 35 H 2.160322 4.161323 3.555193 1.090749 2.734201 36 H 2.172558 4.242775 2.714346 1.093095 3.440835 37 H 2.165690 4.702421 4.022700 1.093245 2.718715 38 H 3.217548 2.399090 2.751644 3.766265 3.739311 39 H 3.733818 3.878977 2.126504 3.600736 4.930122 40 H 5.159452 5.088082 3.427057 5.661869 6.463778 41 H 5.612686 5.726187 3.427403 5.374212 7.019445 42 H 5.087738 2.877948 3.908617 6.393718 5.604150 43 H 4.949569 5.441243 7.187010 5.797008 3.499125 44 H 6.492833 4.456884 5.036349 7.283043 6.981524 45 H 6.358214 6.866828 8.607092 6.901197 4.864324 46 H 4.540197 5.119425 6.171499 4.604995 3.692061 47 H 8.298329 8.698929 10.417377 8.642794 6.876465 48 H 7.025509 7.421663 8.538607 6.966876 6.125523 16 17 18 19 20 16 C 0.000000 17 C 2.370509 0.000000 18 C 6.631726 6.813551 0.000000 19 C 1.384936 2.782570 7.991100 0.000000 20 C 2.757033 1.391068 8.147352 2.423710 0.000000 21 C 3.727853 4.313641 6.788615 4.493826 4.997823 22 C 6.647117 7.289638 1.373462 7.997488 8.552049 23 C 2.369789 2.387791 8.643263 1.387519 1.386585 24 C 7.900567 7.789423 1.470144 9.253381 9.158614 25 C 4.878114 4.371460 7.219865 5.555625 5.103466 26 C 9.118650 9.151226 2.512387 10.484608 10.516225 27 C 8.086382 7.557129 2.478325 9.391679 8.931660 28 C 10.308323 10.139805 3.781027 11.667579 11.518661 29 C 9.404207 8.722304 3.758375 10.692625 10.086885 30 C 10.444347 9.955500 4.274633 11.770106 11.331698 31 C 11.787576 11.170924 5.704505 13.099084 12.537720 32 H 2.741387 3.827248 4.310537 3.962723 4.791737 33 H 4.136695 4.494858 3.579763 5.471203 5.752286 34 H 2.893161 4.136137 4.733441 4.175695 5.132779 35 H 4.587703 3.840365 4.079262 5.610071 5.000536 36 H 3.411464 2.980751 5.342295 4.190311 3.833276 37 H 4.575385 4.613407 4.299483 5.533805 5.563003 38 H 4.032015 2.938035 4.903116 5.093493 4.257302 39 H 3.348786 1.084291 6.601661 3.866732 2.152425 40 H 2.153219 3.865816 8.641498 1.083294 3.409527 41 H 3.841028 2.166328 8.919385 3.398563 1.084102 42 H 3.644184 4.791864 7.061020 4.335648 5.353582 43 H 7.564327 8.329323 2.218083 8.903374 9.577840 44 H 5.769381 4.928511 7.928169 6.343006 5.568544 45 H 9.250219 9.549434 2.745901 10.617167 10.887287 46 H 7.312771 6.588219 2.659103 8.574584 7.952869 47 H 11.245334 11.173964 4.659168 12.612776 12.551091 48 H 9.738261 8.798983 4.626616 10.972818 10.131614 21 22 23 24 25 21 C 0.000000 22 C 6.855652 0.000000 23 C 5.055918 8.839720 0.000000 24 C 7.761455 2.542035 9.794258 0.000000 25 C 2.084862 7.649730 5.632711 7.888367 0.000000 26 C 8.830109 3.038722 11.099299 1.402180 9.028525 27 C 7.878009 3.773773 9.742584 1.402188 7.645104 28 C 9.849308 4.421345 12.199002 2.424572 9.830824 29 C 9.002776 4.957656 10.974260 2.424006 8.572962 30 C 9.934104 5.226704 12.149962 2.804768 9.629515 31 C 11.151261 6.633308 13.418623 4.234664 10.693375 32 H 4.945606 4.217943 4.822919 5.687585 6.038318 33 H 3.213725 3.808989 6.136699 4.583923 3.866336 34 H 2.652453 4.564792 5.123975 5.984594 4.135084 35 H 6.382351 4.854656 5.757489 4.876195 6.503545 36 H 6.147145 5.781271 4.343926 6.385767 6.573482 37 H 7.003573 4.636869 5.949209 5.357183 7.587187 38 H 3.682647 5.652077 5.154077 5.575218 3.154887 39 H 4.708602 7.269724 3.377102 7.408470 4.330227 40 H 4.994162 8.496287 2.161384 9.967701 6.292063 41 H 5.793477 9.426860 2.142865 9.835627 5.586046 42 H 1.081356 6.920312 5.134862 8.152096 3.144641 43 H 7.592600 1.080446 9.809708 2.951159 8.454679 44 H 3.129775 8.472291 6.228744 8.454421 1.081200 45 H 9.016288 2.745322 11.348648 2.163080 9.442244 46 H 7.245759 4.028254 8.828964 2.143611 6.906516 47 H 10.719778 5.086463 13.193696 3.408944 10.760548 48 H 9.304053 5.898698 11.123013 3.408325 8.641887 26 27 28 29 30 26 C 0.000000 27 C 2.413209 0.000000 28 C 1.385060 2.787966 0.000000 29 C 2.786057 1.385960 2.423245 0.000000 30 C 2.413156 2.414256 1.402245 1.401337 0.000000 31 C 3.720040 3.722781 2.453710 2.455748 1.429897 32 H 6.812903 6.129665 8.077515 7.508204 8.389285 33 H 5.688639 4.851124 6.774779 6.086172 6.952748 34 H 7.028446 6.416864 8.237453 7.720715 8.550359 35 H 6.205874 4.666779 7.143305 5.850074 6.997938 36 H 7.675775 6.348846 8.730435 7.585280 8.698257 37 H 6.506888 5.555582 7.604384 6.804732 7.741714 38 H 6.910541 5.195097 7.751122 6.263627 7.476225 39 H 8.799229 6.997066 9.679926 8.069791 9.362179 40 H 11.140166 10.214976 12.372289 11.543367 12.564811 41 H 11.217494 9.480065 12.147738 10.557804 11.854341 42 H 9.153032 8.432683 10.254492 9.615130 10.471611 43 H 2.934816 4.320179 4.270913 5.323044 5.310398 44 H 9.592168 8.059711 10.280817 8.862561 9.951633 45 H 1.085519 3.402826 2.132420 3.871461 3.390536 46 H 3.390282 1.084573 3.872405 2.152170 3.402805 47 H 2.149019 3.872880 1.084939 3.404936 2.155707 48 H 3.871086 2.149177 3.405051 1.085047 2.154762 31 32 33 34 35 31 C 0.000000 32 H 9.789480 0.000000 33 H 8.266385 3.275112 0.000000 34 H 9.908618 2.618450 1.781583 0.000000 35 H 8.239588 3.059561 4.215116 4.724378 0.000000 36 H 9.975999 2.504920 4.704860 4.542455 1.777456 37 H 9.051494 2.484878 4.843372 4.880651 1.775319 38 H 8.638089 4.033871 2.566482 3.453526 3.453370 39 H 10.508972 4.276340 4.526211 4.590116 3.505701 40 H 13.920575 4.496800 6.148630 4.654183 6.489183 41 H 12.997701 5.766738 6.608257 6.135869 5.554549 42 H 11.736174 4.902949 3.604903 2.554759 6.815638 43 H 6.646873 5.153109 4.653542 5.347798 5.911331 44 H 10.915974 6.971260 4.757810 5.187029 7.101954 45 H 4.584222 6.849733 5.911030 7.061451 6.671122 46 H 4.604965 5.550594 4.347772 5.899418 3.809712 47 H 2.671301 8.960362 7.672875 9.084800 8.162653 48 H 2.674683 8.034382 6.568310 8.239288 6.069157 36 37 38 39 40 36 H 0.000000 37 H 1.773901 0.000000 38 H 3.969643 4.801396 0.000000 39 H 3.097335 4.654358 2.455558 0.000000 40 H 5.008578 6.194528 6.067863 4.949922 0.000000 41 H 4.485909 6.256089 4.812556 2.507100 4.296464 42 H 6.411691 7.178278 4.509989 5.362276 4.615059 43 H 6.818522 5.599373 6.646519 8.331497 9.333266 44 H 7.257634 8.334430 3.682290 4.725364 7.113497 45 H 7.988619 6.715907 7.449104 9.309076 11.183656 46 H 5.513460 4.942549 4.272127 5.972497 9.450502 47 H 9.717715 8.517806 8.786394 10.740168 13.279716 48 H 7.829768 7.220475 6.340671 8.040417 11.881752 41 42 43 44 45 41 H 0.000000 42 H 6.237824 0.000000 43 H 10.472054 7.585541 0.000000 44 H 5.865501 4.160668 9.278734 0.000000 45 H 11.658989 9.215924 2.279032 10.088770 0.000000 46 H 8.456209 7.864854 4.781835 7.297868 4.292855 47 H 13.201185 11.078119 4.726564 11.216897 2.458456 48 H 10.498960 10.007522 6.343902 8.809672 4.956457 46 47 48 46 H 0.000000 47 H 4.957335 0.000000 48 H 2.488232 4.298688 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): 0.2740280 0.0629712 0.0598175 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8039000458 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= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3069 1959. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20682092 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01176 -24.77574 -24.76655 -19.19534 -14.47648 Alpha occ. eigenvalues -- -14.41259 -14.38143 -14.37724 -14.37445 -10.31559 Alpha occ. eigenvalues -- -10.31181 -10.30141 -10.29172 -10.28874 -10.27074 Alpha occ. eigenvalues -- -10.26945 -10.26504 -10.26392 -10.26278 -10.25643 Alpha occ. eigenvalues -- -10.24987 -10.24441 -10.24233 -10.24122 -10.23773 Alpha occ. eigenvalues -- -10.23503 -10.23384 -10.23275 -10.23025 -10.22723 Alpha occ. eigenvalues -- -10.20361 -8.02814 -5.97456 -5.97093 -5.96828 Alpha occ. eigenvalues -- -1.26018 -1.25620 -1.12165 -1.06075 -1.00090 Alpha occ. eigenvalues -- -0.94023 -0.93255 -0.89967 -0.89870 -0.87618 Alpha occ. eigenvalues -- -0.84577 -0.82860 -0.81799 -0.79085 -0.78395 Alpha occ. eigenvalues -- -0.78284 -0.76424 -0.74702 -0.69046 -0.67445 Alpha occ. eigenvalues -- -0.65656 -0.65584 -0.65363 -0.64218 -0.62370 Alpha occ. eigenvalues -- -0.61680 -0.60468 -0.58196 -0.57455 -0.56244 Alpha occ. eigenvalues -- -0.55661 -0.55199 -0.53460 -0.53180 -0.51260 Alpha occ. eigenvalues -- -0.50940 -0.49934 -0.49203 -0.48860 -0.48154 Alpha occ. eigenvalues -- -0.47865 -0.47088 -0.46274 -0.45971 -0.45434 Alpha occ. eigenvalues -- -0.45006 -0.44709 -0.44467 -0.44248 -0.43684 Alpha occ. eigenvalues -- -0.42629 -0.41629 -0.41401 -0.40333 -0.40007 Alpha occ. eigenvalues -- -0.38839 -0.38614 -0.38257 -0.37744 -0.37544 Alpha occ. eigenvalues -- -0.37241 -0.37082 -0.36906 -0.36405 -0.35778 Alpha occ. eigenvalues -- -0.34589 -0.33711 -0.31635 -0.30982 -0.30514 Alpha occ. eigenvalues -- -0.30192 -0.29437 -0.28681 -0.28283 -0.28139 Alpha occ. eigenvalues -- -0.27392 -0.25945 -0.23916 Alpha virt. eigenvalues -- -0.06624 -0.03209 -0.01718 -0.01530 -0.00686 Alpha virt. eigenvalues -- -0.00313 0.01229 0.03262 0.03614 0.04313 Alpha virt. eigenvalues -- 0.08182 0.08791 0.10102 0.10740 0.10850 Alpha virt. eigenvalues -- 0.12506 0.12943 0.13055 0.13856 0.14588 Alpha virt. eigenvalues -- 0.14876 0.15220 0.15601 0.15785 0.16887 Alpha virt. eigenvalues -- 0.17253 0.17576 0.17688 0.18225 0.18511 Alpha virt. eigenvalues -- 0.18989 0.19905 0.20163 0.20896 0.21431 Alpha virt. eigenvalues -- 0.21809 0.22163 0.22634 0.23678 0.24384 Alpha virt. eigenvalues -- 0.25097 0.25412 0.26040 0.26912 0.27484 Alpha virt. eigenvalues -- 0.28968 0.30051 0.30233 0.30896 0.32212 Alpha virt. eigenvalues -- 0.33064 0.33513 0.34505 0.35403 0.36725 Alpha virt. eigenvalues -- 0.37619 0.38244 0.38902 0.40136 0.40606 Alpha virt. eigenvalues -- 0.43387 0.43792 0.44913 0.45222 0.48278 Alpha virt. eigenvalues -- 0.48766 0.50051 0.50431 0.51002 0.51869 Alpha virt. eigenvalues -- 0.52051 0.52663 0.52896 0.53491 0.54207 Alpha virt. eigenvalues -- 0.54317 0.54583 0.54939 0.55096 0.56299 Alpha virt. eigenvalues -- 0.57082 0.57441 0.57552 0.58392 0.58524 Alpha virt. eigenvalues -- 0.58850 0.59230 0.59406 0.59872 0.60362 Alpha virt. eigenvalues -- 0.60784 0.61207 0.61993 0.62242 0.62926 Alpha virt. eigenvalues -- 0.63761 0.64761 0.65139 0.65694 0.65840 Alpha virt. eigenvalues -- 0.65995 0.66214 0.66578 0.66741 0.67837 Alpha virt. eigenvalues -- 0.68659 0.70015 0.71129 0.71317 0.72667 Alpha virt. eigenvalues -- 0.72899 0.73821 0.74636 0.74952 0.75824 Alpha virt. eigenvalues -- 0.76933 0.77502 0.78325 0.78591 0.79039 Alpha virt. eigenvalues -- 0.79350 0.79987 0.80036 0.80794 0.81128 Alpha virt. eigenvalues -- 0.81785 0.82280 0.82786 0.83080 0.83841 Alpha virt. eigenvalues -- 0.84134 0.84422 0.84762 0.85804 0.86325 Alpha virt. eigenvalues -- 0.87151 0.87354 0.88010 0.88306 0.88609 Alpha virt. eigenvalues -- 0.89137 0.89708 0.90294 0.90747 0.91524 Alpha virt. eigenvalues -- 0.92686 0.93535 0.94169 0.95126 0.95610 Alpha virt. eigenvalues -- 0.95664 0.96163 0.97569 0.98389 0.98919 Alpha virt. eigenvalues -- 0.99447 0.99966 1.00424 1.01946 1.02578 Alpha virt. eigenvalues -- 1.03947 1.05065 1.05464 1.07431 1.09135 Alpha virt. eigenvalues -- 1.10689 1.11862 1.12723 1.13596 1.14086 Alpha virt. eigenvalues -- 1.15085 1.15614 1.16765 1.17072 1.17940 Alpha virt. eigenvalues -- 1.18764 1.19303 1.21156 1.21979 1.22130 Alpha virt. eigenvalues -- 1.22795 1.23252 1.25238 1.25800 1.27624 Alpha virt. eigenvalues -- 1.28278 1.28530 1.29979 1.30727 1.31334 Alpha virt. eigenvalues -- 1.32709 1.33008 1.34283 1.35168 1.35940 Alpha virt. eigenvalues -- 1.36588 1.37001 1.37269 1.37687 1.37918 Alpha virt. eigenvalues -- 1.38296 1.38973 1.39434 1.40020 1.41379 Alpha virt. eigenvalues -- 1.42869 1.43081 1.43616 1.44530 1.45353 Alpha virt. eigenvalues -- 1.46564 1.47480 1.48446 1.49309 1.50003 Alpha virt. eigenvalues -- 1.51550 1.51686 1.52159 1.53308 1.54459 Alpha virt. eigenvalues -- 1.56741 1.58558 1.59736 1.62729 1.63163 Alpha virt. eigenvalues -- 1.64735 1.65700 1.67868 1.68753 1.70380 Alpha virt. eigenvalues -- 1.71891 1.73357 1.74741 1.75075 1.75627 Alpha virt. eigenvalues -- 1.76444 1.76940 1.77257 1.78186 1.79613 Alpha virt. eigenvalues -- 1.80145 1.80375 1.80971 1.81436 1.81833 Alpha virt. eigenvalues -- 1.81877 1.83050 1.84727 1.85534 1.86163 Alpha virt. eigenvalues -- 1.87093 1.88419 1.89250 1.89981 1.91067 Alpha virt. eigenvalues -- 1.91546 1.92018 1.92540 1.93085 1.93287 Alpha virt. eigenvalues -- 1.93494 1.94064 1.95056 1.95762 1.96551 Alpha virt. eigenvalues -- 1.96650 1.97697 1.97951 1.98173 1.99973 Alpha virt. eigenvalues -- 2.00671 2.00920 2.02643 2.03696 2.05139 Alpha virt. eigenvalues -- 2.05411 2.06112 2.06218 2.06648 2.08345 Alpha virt. eigenvalues -- 2.08559 2.09759 2.10599 2.11169 2.12148 Alpha virt. eigenvalues -- 2.12390 2.12892 2.14466 2.15166 2.16335 Alpha virt. eigenvalues -- 2.17628 2.18460 2.20192 2.21424 2.22308 Alpha virt. eigenvalues -- 2.22947 2.24089 2.24706 2.25677 2.25977 Alpha virt. eigenvalues -- 2.26950 2.27407 2.27911 2.28506 2.29650 Alpha virt. eigenvalues -- 2.29997 2.30922 2.31080 2.32217 2.33138 Alpha virt. eigenvalues -- 2.34782 2.35238 2.35788 2.37087 2.38000 Alpha virt. eigenvalues -- 2.38852 2.39883 2.39962 2.40888 2.41411 Alpha virt. eigenvalues -- 2.42220 2.43963 2.45352 2.45821 2.46834 Alpha virt. eigenvalues -- 2.47865 2.49066 2.49187 2.50111 2.50377 Alpha virt. eigenvalues -- 2.51112 2.52621 2.53993 2.54323 2.55722 Alpha virt. eigenvalues -- 2.57005 2.57135 2.57819 2.58507 2.58777 Alpha virt. eigenvalues -- 2.58870 2.59490 2.60369 2.61226 2.61550 Alpha virt. eigenvalues -- 2.61791 2.64113 2.64782 2.65907 2.66413 Alpha virt. eigenvalues -- 2.67526 2.68750 2.69061 2.69320 2.70003 Alpha virt. eigenvalues -- 2.71979 2.73113 2.75156 2.75993 2.76266 Alpha virt. eigenvalues -- 2.77407 2.78708 2.79576 2.80411 2.82642 Alpha virt. eigenvalues -- 2.83438 2.83751 2.84608 2.87152 2.88992 Alpha virt. eigenvalues -- 2.89911 2.91561 2.91610 2.94176 2.94753 Alpha virt. eigenvalues -- 2.96766 2.98510 3.01779 3.04679 3.05444 Alpha virt. eigenvalues -- 3.06056 3.07356 3.09206 3.10842 3.13180 Alpha virt. eigenvalues -- 3.14272 3.18512 3.19290 3.20080 3.20436 Alpha virt. eigenvalues -- 3.24509 3.26138 3.27056 3.31132 3.32446 Alpha virt. eigenvalues -- 3.36243 3.36781 3.39468 3.40869 3.46260 Alpha virt. eigenvalues -- 3.47400 3.48214 3.48661 3.50537 3.52692 Alpha virt. eigenvalues -- 3.54869 3.56767 3.57712 3.78863 3.79996 Alpha virt. eigenvalues -- 3.84496 3.97337 4.03378 4.06632 4.08109 Alpha virt. eigenvalues -- 4.09363 4.10901 4.14916 4.15594 4.16395 Alpha virt. eigenvalues -- 4.18300 4.19762 4.23376 4.29352 4.32839 Alpha virt. eigenvalues -- 4.36807 4.37739 4.42287 4.43541 4.44087 Alpha virt. eigenvalues -- 4.44870 4.49176 4.53942 4.60227 4.64839 Alpha virt. eigenvalues -- 4.65053 4.77073 4.87340 4.91884 5.33097 Alpha virt. eigenvalues -- 5.70522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.343604 -0.000056 -0.000000 -0.000010 0.000008 -0.082516 2 F -0.000056 9.103733 -0.000001 0.000014 -0.000522 -0.000000 3 F -0.000000 -0.000001 9.080594 0.000000 -0.000000 -0.000000 4 O -0.000010 0.000014 0.000000 8.228739 -0.005530 0.003675 5 N 0.000008 -0.000522 -0.000000 -0.005530 6.763378 0.000010 6 N -0.082516 -0.000000 -0.000000 0.003675 0.000010 6.899415 7 N -0.000002 -0.000003 -0.000000 -0.018218 0.257328 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074719 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001706 0.000783 0.000000 0.224046 -0.036830 -0.003219 11 C -0.065006 -0.006036 -0.000000 -0.064356 0.003796 -0.064116 12 C 0.002364 -0.003650 -0.000000 -0.043684 0.228210 -0.003992 13 C -0.000199 -0.058789 0.000022 -0.055399 -0.008913 0.000048 14 C 0.003241 0.000093 -0.000000 -0.003985 -0.000082 -0.006477 15 C 0.292559 -0.000036 0.000000 -0.003663 0.000318 0.438496 16 C -0.000065 0.271740 0.003357 0.003109 -0.000173 -0.000001 17 C 0.000004 0.002985 0.003237 -0.008194 0.000944 0.000002 18 C -0.088345 -0.000000 -0.000000 0.000317 -0.000005 0.428517 19 C -0.000001 -0.037227 -0.037340 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000023 -0.041215 0.000929 -0.000000 0.000000 21 C -0.000001 0.000087 0.000000 -0.000230 0.382588 -0.000000 22 C 0.317715 0.000000 0.000000 -0.000010 -0.000000 -0.111562 23 C -0.000000 0.002570 0.288582 -0.000016 0.000013 0.000000 24 C 0.003028 -0.000000 -0.000000 0.000017 -0.000000 -0.067362 25 C 0.000000 -0.000000 0.000000 0.000291 -0.109072 -0.000000 26 C 0.000252 0.000000 0.000000 0.000000 0.000000 0.004834 27 C 0.000146 -0.000000 0.000000 -0.000081 0.000000 -0.008813 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001062 0.013379 0.000000 0.003194 -0.000016 0.003815 33 H -0.001603 0.000153 0.000000 -0.000488 -0.037173 0.002251 34 H 0.001372 0.012731 0.000000 0.003466 -0.033285 0.000167 35 H 0.000238 -0.000002 -0.000000 0.007879 -0.000002 0.007352 36 H -0.000182 0.000006 0.000000 -0.000392 -0.000001 0.000257 37 H 0.001107 -0.000000 0.000000 0.000211 0.000001 -0.000342 38 H 0.000013 0.000001 0.000000 0.287089 -0.008842 0.000033 39 H 0.000000 -0.000020 -0.000021 0.021051 0.000048 -0.000000 40 H 0.000000 -0.000490 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000934 0.000004 -0.000001 0.000000 42 H -0.000000 0.000391 0.000000 0.000001 -0.041317 -0.000000 43 H -0.029151 0.000000 -0.000000 -0.000000 0.000000 0.003935 44 H 0.000000 -0.000000 0.000000 0.000005 0.005005 -0.000000 45 H -0.000036 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000127 -0.000000 -0.000000 0.000364 -0.000000 0.017584 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001706 -0.065006 0.002364 2 F -0.000003 0.000002 0.000000 0.000783 -0.006036 -0.003650 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018218 -0.000017 -0.000000 0.224046 -0.064356 -0.043684 5 N 0.257328 -0.074719 0.000000 -0.036830 0.003796 0.228210 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.064116 -0.003992 7 N 6.843467 -0.062979 -0.000000 -0.000304 -0.000002 -0.057735 8 N -0.062979 6.753317 0.000000 -0.000180 0.000001 0.005300 9 N -0.000000 0.000000 6.741050 -0.000000 0.000000 0.000000 10 C -0.000304 -0.000180 -0.000000 4.955410 0.346395 0.335778 11 C -0.000002 0.000001 0.000000 0.346395 5.160475 -0.053932 12 C -0.057735 0.005300 0.000000 0.335778 -0.053932 5.070701 13 C -0.001011 -0.000378 -0.000000 0.281111 -0.068386 -0.067970 14 C -0.000001 -0.000000 -0.000000 -0.045458 0.354330 0.005242 15 C -0.000023 -0.000000 0.000000 -0.039121 0.320936 -0.007908 16 C -0.000024 -0.000054 0.000000 -0.050898 -0.000347 -0.004858 17 C 0.000711 -0.000077 -0.000000 -0.041810 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000175 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.465988 -0.000000 0.002212 -0.000010 -0.000001 0.000000 44 H -0.000000 0.498704 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002212 -0.000000 0.536388 -0.000132 -0.004242 0.000015 46 H -0.000010 -0.000000 -0.000132 0.518915 0.000014 -0.004166 47 H -0.000001 0.000000 -0.004242 0.000014 0.519167 -0.000134 48 H 0.000000 0.000000 0.000015 -0.004166 -0.000134 0.520400 Mulliken charges: 1 1 S 0.304144 2 F -0.301813 3 F -0.294712 4 O -0.580075 5 N -0.285125 6 N -0.462698 7 N -0.327055 8 N -0.508565 9 N -0.532874 10 C 0.218208 11 C -0.147851 12 C -0.117301 13 C -0.008080 14 C -0.381181 15 C 0.033614 16 C 0.337738 17 C -0.151445 18 C 0.257706 19 C -0.241968 20 C -0.191353 21 C 0.276633 22 C -0.392301 23 C 0.362590 24 C 0.053577 25 C 0.209120 26 C -0.157041 27 C -0.146259 28 C -0.118333 29 C -0.112628 30 C 0.041341 31 C 0.279109 32 H 0.161147 33 H 0.197543 34 H 0.182402 35 H 0.164269 36 H 0.144205 37 H 0.144856 38 H 0.351082 39 H 0.162175 40 H 0.177585 41 H 0.164385 42 H 0.196091 43 H 0.199996 44 H 0.173905 45 H 0.156271 46 H 0.168145 47 H 0.170790 48 H 0.170032 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.304144 2 F -0.301813 3 F -0.294712 4 O -0.228994 5 N -0.285125 6 N -0.462698 7 N -0.327055 8 N -0.508565 9 N -0.532874 10 C 0.218208 11 C 0.013296 12 C 0.262645 13 C -0.008080 14 C 0.072149 15 C 0.033614 16 C 0.337738 17 C 0.010730 18 C 0.257706 19 C -0.064383 20 C -0.026968 21 C 0.472723 22 C -0.192305 23 C 0.362590 24 C 0.053577 25 C 0.383025 26 C -0.000770 27 C 0.021886 28 C 0.052457 29 C 0.057404 30 C 0.041341 31 C 0.279109 Electronic spatial extent (au): = 17332.6938 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1993 Y= -3.3057 Z= 5.1858 Tot= 8.0531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.4267 YY= -190.1973 ZZ= -165.8380 XY= -5.5712 XZ= 25.2719 YZ= -6.0104 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9394 YY= 11.2901 ZZ= 35.6493 XY= -5.5712 XZ= 25.2719 YZ= -6.0104 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -601.9724 YYY= 8.6861 ZZZ= -38.4807 XYY= 11.1066 XXY= -145.0518 XXZ= 219.7301 XZZ= -28.0991 YZZ= 14.3262 YYZ= -36.2161 XYZ= 22.3785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25131.4265 YYYY= -3018.3527 ZZZZ= -1926.9284 XXXY= -775.1041 XXXZ= 1607.8241 YYYX= 329.3212 YYYZ= 50.6293 ZZZX= 33.8908 ZZZY= 156.3927 XXYY= -3876.3363 XXZZ= -3344.0661 YYZZ= -812.0978 XXYZ= 101.3097 YYXZ= 55.6964 ZZXY= -55.5271 N-N= 3.094803900046D+03 E-N=-1.038960214246D+04 KE= 1.781272163647D+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 0.000998641 0.000495687 -0.001139726 2 9 -0.000365828 -0.000037229 -0.001505973 3 9 -0.001951912 -0.000259495 -0.000529538 4 8 0.001221042 0.001160060 -0.001683795 5 7 -0.001596347 0.000942634 0.000861156 6 7 0.000776053 0.000395633 -0.001596108 7 7 -0.000685509 0.001164551 0.000217848 8 7 -0.000183790 0.001041406 -0.000979936 9 7 0.001103752 0.000387636 -0.000521961 10 6 -0.001183481 -0.000684438 0.001956810 11 6 -0.000426586 0.000013472 0.000389310 12 6 0.000067838 -0.001063737 0.000671312 13 6 0.000294924 0.000125683 -0.000471410 14 6 -0.000148891 -0.000015732 0.000375906 15 6 -0.001532102 -0.000733339 0.002005051 16 6 0.000368689 -0.000300747 0.001807868 17 6 0.000528151 -0.000003110 0.000235799 18 6 0.000217824 -0.000053188 0.000574080 19 6 -0.000633440 -0.000082868 -0.000046019 20 6 -0.000890269 0.000067694 -0.000769988 21 6 0.001192964 -0.003811906 0.002405546 22 6 -0.000052852 -0.000216602 0.000123145 23 6 0.002909626 0.000321225 0.000933831 24 6 -0.000598844 -0.000068402 0.000206693 25 6 0.001134397 0.001161971 -0.002644704 26 6 0.000465172 -0.000388891 0.001121507 27 6 0.000331265 0.000110970 -0.000219213 28 6 0.001133812 -0.000055444 0.000700469 29 6 -0.000204365 0.000595895 -0.001889222 30 6 -0.000206714 -0.000085002 0.000137664 31 6 -0.001962859 -0.000625760 0.000766535 32 1 0.000363165 0.000030623 -0.000419889 33 1 -0.000332260 0.000318012 0.000378201 34 1 0.000310013 0.000291664 -0.000215291 35 1 -0.000054122 -0.000431077 -0.000355886 36 1 0.000100869 -0.000064069 -0.000028993 37 1 -0.000121988 0.000079019 -0.000006260 38 1 -0.000660438 -0.000088828 -0.000271113 39 1 -0.000536997 0.000134936 -0.000340108 40 1 0.000057828 -0.000021412 0.000223556 41 1 0.000249583 0.000058723 -0.000219961 42 1 0.000278814 -0.000065181 0.000026022 43 1 0.000013844 -0.000090153 0.000277766 44 1 0.000089058 0.000080321 -0.000278679 45 1 0.000191820 0.000208869 -0.000253693 46 1 0.000662190 0.000298089 -0.000388658 47 1 -0.000338431 -0.000191669 0.000414051 48 1 -0.000393313 -0.000046494 -0.000034004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811906 RMS 0.000860052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003213808 RMS 0.000551461 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 0.00303 0.00357 0.00702 Eigenvalues --- 0.01060 0.01161 0.01244 0.01371 0.01663 Eigenvalues --- 0.01673 0.01680 0.01693 0.01693 0.01784 Eigenvalues --- 0.01970 0.02062 0.02065 0.02128 0.02136 Eigenvalues --- 0.02154 0.02169 0.02172 0.02172 0.02173 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02234 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02364 Eigenvalues --- 0.02485 0.02527 0.02558 0.03801 0.04344 Eigenvalues --- 0.04795 0.05025 0.05426 0.05624 0.05700 Eigenvalues --- 0.05785 0.06226 0.06909 0.09353 0.12729 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 0.16490 Eigenvalues --- 0.16833 0.16988 0.18291 0.22000 0.22024 Eigenvalues --- 0.22377 0.22965 0.23134 0.23504 0.23681 Eigenvalues --- 0.23976 0.24000 0.24616 0.24979 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26589 0.27912 0.28967 Eigenvalues --- 0.29336 0.29651 0.31878 0.33441 0.34216 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34786 Eigenvalues --- 0.35336 0.35391 0.35404 0.35447 0.35481 Eigenvalues --- 0.35503 0.35599 0.35723 0.35831 0.35850 Eigenvalues --- 0.35940 0.38539 0.41004 0.41567 0.42295 Eigenvalues --- 0.42815 0.43039 0.45255 0.45260 0.45331 Eigenvalues --- 0.46558 0.46614 0.47174 0.47433 0.47573 Eigenvalues --- 0.47617 0.48007 0.48112 0.48869 0.51793 Eigenvalues --- 0.52003 0.53992 0.55020 0.57723 0.58134 Eigenvalues --- 0.61015 0.65343 1.26059 RFO step: Lambda=-5.25168073D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07221456 RMS(Int)= 0.00151421 Iteration 2 RMS(Cart)= 0.00283028 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00078 0.00000 -0.00252 -0.00252 3.31069 R2 3.24016 -0.00082 0.00000 -0.00278 -0.00278 3.23737 R3 2.56038 -0.00153 0.00000 -0.00282 -0.00282 2.55756 R4 2.52789 0.00204 0.00000 0.00353 0.00353 2.53141 R5 2.64975 0.00221 0.00000 0.00488 0.00488 2.65463 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84603 R7 2.55189 0.00159 0.00000 0.00260 0.00260 2.55448 R8 2.73588 0.00042 0.00000 0.00109 0.00109 2.73697 R9 2.54079 -0.00184 0.00000 -0.00337 -0.00337 2.53742 R10 2.44933 0.00212 0.00000 0.00329 0.00329 2.45263 R11 2.60065 0.00130 0.00000 0.00277 0.00276 2.60341 R12 2.50272 -0.00079 0.00000 -0.00135 -0.00135 2.50138 R13 2.49601 0.00321 0.00000 0.00540 0.00540 2.50141 R14 2.55541 0.00134 0.00000 0.00268 0.00268 2.55810 R15 2.19714 0.00128 0.00000 0.00102 0.00102 2.19815 R16 2.95332 0.00060 0.00000 0.00224 0.00224 2.95555 R17 2.92331 0.00038 0.00000 0.00137 0.00137 2.92468 R18 2.90072 0.00011 0.00000 0.00038 0.00038 2.90110 R19 2.89307 0.00026 0.00000 0.00089 0.00089 2.89396 R20 2.84367 0.00066 0.00000 0.00207 0.00207 2.84574 R21 2.06967 -0.00052 0.00000 -0.00152 -0.00152 2.06815 R22 2.06594 -0.00022 0.00000 -0.00063 -0.00063 2.06531 R23 2.06024 -0.00040 0.00000 -0.00116 -0.00116 2.05908 R24 2.63601 0.00038 0.00000 0.00083 0.00083 2.63684 R25 2.63959 0.00057 0.00000 0.00125 0.00126 2.64084 R26 2.06122 0.00005 0.00000 0.00013 0.00013 2.06135 R27 2.06565 -0.00007 0.00000 -0.00020 -0.00020 2.06545 R28 2.06593 -0.00012 0.00000 -0.00033 -0.00033 2.06560 R29 2.61715 0.00010 0.00000 0.00020 0.00020 2.61735 R30 2.62874 0.00023 0.00000 0.00050 0.00050 2.62924 R31 2.04901 -0.00008 0.00000 -0.00022 -0.00022 2.04880 R32 2.59547 -0.00006 0.00000 -0.00024 -0.00024 2.59523 R33 2.77817 0.00018 0.00000 0.00050 0.00050 2.77867 R34 2.62203 0.00003 0.00000 0.00004 0.00004 2.62207 R35 2.04713 0.00013 0.00000 0.00036 0.00036 2.04749 R36 2.62027 0.00011 0.00000 0.00023 0.00023 2.62049 R37 2.04866 0.00013 0.00000 0.00036 0.00036 2.04902 R38 2.04347 -0.00007 0.00000 -0.00019 -0.00019 2.04328 R39 2.04175 0.00023 0.00000 0.00063 0.00063 2.04238 R40 2.64974 0.00096 0.00000 0.00211 0.00211 2.65185 R41 2.64975 0.00125 0.00000 0.00275 0.00275 2.65250 R42 2.04317 0.00026 0.00000 0.00071 0.00071 2.04388 R43 2.61738 -0.00021 0.00000 -0.00043 -0.00043 2.61696 R44 2.05133 -0.00031 0.00000 -0.00088 -0.00088 2.05046 R45 2.61908 -0.00038 0.00000 -0.00079 -0.00079 2.61829 R46 2.04955 -0.00035 0.00000 -0.00098 -0.00098 2.04857 R47 2.64986 0.00096 0.00000 0.00214 0.00214 2.65200 R48 2.05024 -0.00006 0.00000 -0.00016 -0.00016 2.05008 R49 2.64814 0.00066 0.00000 0.00146 0.00146 2.64960 R50 2.05044 0.00000 0.00000 0.00001 0.00001 2.05045 R51 2.70211 -0.00091 0.00000 -0.00223 -0.00223 2.69989 A1 1.55971 0.00094 0.00000 0.00286 0.00287 1.56258 A2 1.87450 -0.00027 0.00000 -0.00170 -0.00170 1.87280 A3 2.09578 -0.00025 0.00000 -0.00071 -0.00071 2.09507 A4 1.90842 0.00054 0.00000 0.00171 0.00170 1.91013 A5 2.27824 -0.00029 0.00000 -0.00085 -0.00085 2.27739 A6 1.95999 -0.00062 0.00000 -0.00130 -0.00129 1.95870 A7 1.79074 0.00134 0.00000 0.00459 0.00459 1.79533 A8 1.78904 0.00118 0.00000 0.00646 0.00645 1.79549 A9 1.87317 0.00062 0.00000 0.00565 0.00565 1.87881 A10 1.90497 -0.00012 0.00000 -0.00041 -0.00042 1.90455 A11 1.93300 -0.00044 0.00000 -0.00449 -0.00449 1.92851 A12 1.91914 -0.00025 0.00000 -0.00017 -0.00018 1.91896 A13 1.90517 -0.00018 0.00000 -0.00125 -0.00125 1.90392 A14 1.92765 0.00038 0.00000 0.00081 0.00080 1.92846 A15 1.93771 0.00029 0.00000 0.00398 0.00395 1.94166 A16 1.96820 0.00026 0.00000 0.00514 0.00511 1.97331 A17 1.85570 -0.00016 0.00000 -0.00303 -0.00302 1.85267 A18 1.91768 -0.00009 0.00000 0.00233 0.00229 1.91997 A19 1.90683 -0.00029 0.00000 -0.00671 -0.00671 1.90013 A20 1.87489 -0.00004 0.00000 -0.00256 -0.00255 1.87234 A21 1.94773 -0.00045 0.00000 -0.00182 -0.00183 1.94590 A22 1.89449 -0.00033 0.00000 -0.00511 -0.00511 1.88938 A23 1.87874 0.00026 0.00000 0.00243 0.00243 1.88116 A24 1.88993 0.00052 0.00000 0.00307 0.00306 1.89299 A25 1.94354 0.00023 0.00000 0.00314 0.00314 1.94668 A26 1.90870 -0.00025 0.00000 -0.00200 -0.00201 1.90669 A27 2.15182 -0.00038 0.00000 -0.00160 -0.00160 2.15022 A28 2.10269 0.00038 0.00000 0.00146 0.00146 2.10415 A29 2.02863 0.00000 0.00000 0.00013 0.00014 2.02877 A30 1.91706 0.00084 0.00000 0.00599 0.00598 1.92304 A31 1.93154 -0.00000 0.00000 -0.00033 -0.00033 1.93120 A32 1.92188 -0.00019 0.00000 -0.00163 -0.00164 1.92025 A33 1.90171 -0.00034 0.00000 -0.00131 -0.00132 1.90039 A34 1.89815 -0.00026 0.00000 -0.00102 -0.00102 1.89713 A35 1.89294 -0.00006 0.00000 -0.00181 -0.00181 1.89113 A36 1.98190 -0.00046 0.00000 -0.00134 -0.00135 1.98055 A37 2.11087 -0.00014 0.00000 -0.00089 -0.00091 2.10996 A38 2.19021 0.00060 0.00000 0.00206 0.00204 2.19225 A39 2.08300 -0.00003 0.00000 -0.00015 -0.00016 2.08284 A40 2.04122 0.00005 0.00000 0.00020 0.00020 2.04141 A41 2.15897 -0.00002 0.00000 -0.00005 -0.00005 2.15892 A42 2.13395 0.00005 0.00000 0.00040 0.00040 2.13436 A43 2.04949 0.00061 0.00000 0.00379 0.00379 2.05328 A44 2.09971 -0.00066 0.00000 -0.00416 -0.00416 2.09554 A45 1.99888 0.00020 0.00000 0.00088 0.00087 1.99975 A46 2.07271 0.00111 0.00000 0.00440 0.00440 2.07711 A47 2.21158 -0.00131 0.00000 -0.00525 -0.00525 2.20632 A48 2.05018 -0.00023 0.00000 -0.00108 -0.00108 2.04911 A49 2.11160 -0.00008 0.00000 -0.00068 -0.00068 2.11092 A50 2.12140 0.00031 0.00000 0.00176 0.00176 2.12316 A51 2.06914 -0.00041 0.00000 -0.00180 -0.00180 2.06734 A52 2.12319 -0.00011 0.00000 -0.00108 -0.00108 2.12211 A53 2.09086 0.00052 0.00000 0.00288 0.00288 2.09373 A54 1.93030 -0.00129 0.00000 -0.00527 -0.00527 1.92503 A55 2.14337 0.00041 0.00000 0.00121 0.00121 2.14457 A56 2.20950 0.00087 0.00000 0.00406 0.00406 2.21357 A57 1.92428 -0.00006 0.00000 -0.00110 -0.00110 1.92318 A58 2.10812 -0.00016 0.00000 -0.00061 -0.00061 2.10751 A59 2.25077 0.00021 0.00000 0.00171 0.00171 2.25248 A60 2.07046 -0.00018 0.00000 -0.00072 -0.00072 2.06974 A61 2.08724 -0.00042 0.00000 -0.00166 -0.00166 2.08559 A62 2.12548 0.00060 0.00000 0.00238 0.00238 2.12786 A63 2.12927 -0.00113 0.00000 -0.00454 -0.00454 2.12473 A64 2.08134 0.00103 0.00000 0.00406 0.00406 2.08540 A65 2.07257 0.00010 0.00000 0.00048 0.00048 2.07305 A66 2.00623 -0.00177 0.00000 -0.00746 -0.00746 1.99877 A67 2.12190 0.00072 0.00000 0.00269 0.00269 2.12458 A68 2.15505 0.00105 0.00000 0.00477 0.00477 2.15982 A69 2.10991 -0.00014 0.00000 -0.00049 -0.00049 2.10942 A70 2.09909 0.00028 0.00000 0.00156 0.00156 2.10065 A71 2.07415 -0.00014 0.00000 -0.00106 -0.00106 2.07309 A72 2.10794 0.00032 0.00000 0.00153 0.00153 2.10947 A73 2.06872 0.00060 0.00000 0.00399 0.00399 2.07271 A74 2.10653 -0.00093 0.00000 -0.00552 -0.00552 2.10101 A75 2.09334 -0.00047 0.00000 -0.00198 -0.00197 2.09136 A76 2.10213 -0.00034 0.00000 -0.00263 -0.00263 2.09951 A77 2.08771 0.00082 0.00000 0.00460 0.00460 2.09231 A78 2.09493 -0.00086 0.00000 -0.00381 -0.00381 2.09112 A79 2.10090 0.00002 0.00000 -0.00063 -0.00063 2.10027 A80 2.08735 0.00084 0.00000 0.00444 0.00444 2.09179 A81 2.08767 0.00104 0.00000 0.00427 0.00427 2.09194 A82 2.09576 -0.00032 0.00000 -0.00132 -0.00132 2.09444 A83 2.09976 -0.00073 0.00000 -0.00295 -0.00295 2.09680 A84 3.14028 0.00003 0.00000 0.00170 0.00170 3.14198 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14076 D1 0.00636 -0.00003 0.00000 -0.00048 -0.00048 0.00588 D2 3.12720 -0.00013 0.00000 -0.00922 -0.00921 3.11800 D3 -0.00496 0.00005 0.00000 0.00217 0.00217 -0.00279 D4 3.13121 0.00003 0.00000 0.00121 0.00121 3.13241 D5 -2.77200 -0.00044 0.00000 -0.02522 -0.02523 -2.79723 D6 -0.69278 -0.00045 0.00000 -0.02243 -0.02243 -0.71521 D7 1.43309 -0.00035 0.00000 -0.02459 -0.02458 1.40850 D8 3.10663 -0.00004 0.00000 -0.00117 -0.00118 3.10545 D9 0.00209 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-0.00361 3.14134 D28 -0.00806 0.00000 0.00000 -0.00026 -0.00025 -0.00831 D29 3.13937 -0.00000 0.00000 0.00018 0.00018 3.13955 D30 -0.89063 -0.00020 0.00000 -0.04883 -0.04884 -0.93947 D31 1.27010 0.00009 0.00000 -0.03892 -0.03891 1.23119 D32 -2.96283 0.00008 0.00000 -0.04112 -0.04111 -3.00394 D33 -2.96073 -0.00028 0.00000 -0.05154 -0.05155 -3.01227 D34 -0.80000 0.00001 0.00000 -0.04163 -0.04162 -0.84162 D35 1.25026 0.00001 0.00000 -0.04382 -0.04382 1.20644 D36 1.20527 -0.00047 0.00000 -0.05163 -0.05164 1.15364 D37 -2.91718 -0.00018 0.00000 -0.04172 -0.04171 -2.95889 D38 -0.86692 -0.00018 0.00000 -0.04391 -0.04391 -0.91084 D39 1.16834 -0.00061 0.00000 -0.05020 -0.05020 1.11813 D40 -0.91578 -0.00026 0.00000 -0.04477 -0.04477 -0.96055 D41 -3.01490 -0.00042 0.00000 -0.04620 -0.04620 -3.06110 D42 -3.06442 -0.00008 0.00000 -0.04371 -0.04371 -3.10813 D43 1.13464 0.00027 0.00000 -0.03827 -0.03827 1.09637 D44 -0.96447 0.00011 0.00000 -0.03970 -0.03970 -1.00418 D45 -0.96076 -0.00022 0.00000 -0.04486 -0.04486 -1.00562 D46 -3.04488 0.00013 0.00000 -0.03943 -0.03942 -3.08430 D47 1.13919 -0.00003 0.00000 -0.04085 -0.04085 1.09834 D48 -3.07681 -0.00008 0.00000 -0.07405 -0.07404 3.13233 D49 0.07491 -0.00007 0.00000 -0.07335 -0.07335 0.00156 D50 1.14769 -0.00047 0.00000 -0.07752 -0.07752 1.07017 D51 -1.98377 -0.00045 0.00000 -0.07683 -0.07683 -2.06059 D52 -0.96431 -0.00028 0.00000 -0.07701 -0.07700 -1.04132 D53 2.18741 -0.00027 0.00000 -0.07631 -0.07631 2.11110 D54 1.12185 0.00025 0.00000 0.00974 0.00975 1.13160 D55 -0.97865 0.00014 0.00000 0.00771 0.00771 -0.97093 D56 -3.07135 0.00034 0.00000 0.01123 0.01123 -3.06012 D57 -1.06745 -0.00022 0.00000 -0.00143 -0.00143 -1.06888 D58 3.11524 -0.00034 0.00000 -0.00346 -0.00346 3.11178 D59 1.02254 -0.00014 0.00000 0.00006 0.00005 1.02259 D60 -3.12021 0.00005 0.00000 0.00429 0.00429 -3.11593 D61 1.06248 -0.00006 0.00000 0.00225 0.00225 1.06473 D62 -1.03023 0.00014 0.00000 0.00577 0.00577 -1.02446 D63 1.94184 -0.00013 0.00000 -0.00051 -0.00051 1.94133 D64 -1.22312 -0.00026 0.00000 -0.01040 -0.01041 -1.23353 D65 -2.16959 0.00036 0.00000 0.01017 0.01018 -2.15941 D66 0.94864 0.00023 0.00000 0.00028 0.00028 0.94892 D67 -0.09707 -0.00006 0.00000 0.00191 0.00192 -0.09515 D68 3.02116 -0.00019 0.00000 -0.00798 -0.00798 3.01318 D69 0.00439 -0.00016 0.00000 -0.00708 -0.00708 -0.00269 D70 -3.13710 -0.00002 0.00000 -0.00083 -0.00084 -3.13793 D71 3.13625 -0.00017 0.00000 -0.00774 -0.00773 3.12852 D72 -0.00524 -0.00003 0.00000 -0.00149 -0.00149 -0.00673 D73 3.13626 0.00003 0.00000 0.00134 0.00134 3.13760 D74 0.00402 -0.00007 0.00000 -0.00340 -0.00341 0.00061 D75 0.00411 0.00004 0.00000 0.00200 0.00200 0.00611 D76 -3.12813 -0.00006 0.00000 -0.00274 -0.00275 -3.13089 D77 -3.13913 0.00015 0.00000 0.00647 0.00647 -3.13266 D78 0.00272 0.00012 0.00000 0.00527 0.00527 0.00799 D79 0.00236 0.00001 0.00000 0.00036 0.00037 0.00272 D80 -3.13897 -0.00002 0.00000 -0.00084 -0.00084 -3.13981 D81 -0.00025 -0.00003 0.00000 -0.00139 -0.00139 -0.00164 D82 -3.14158 -0.00003 0.00000 -0.00118 -0.00118 3.14043 D83 3.13173 0.00008 0.00000 0.00353 0.00352 3.13525 D84 -0.00960 0.00008 0.00000 0.00374 0.00373 -0.00587 D85 0.00291 -0.00006 0.00000 -0.00347 -0.00347 -0.00056 D86 -3.13269 -0.00004 0.00000 -0.00239 -0.00239 -3.13508 D87 3.13710 0.00000 0.00000 0.00031 0.00030 3.13740 D88 0.00150 0.00002 0.00000 0.00138 0.00138 0.00288 D89 -3.02721 0.00000 0.00000 -0.00054 -0.00054 -3.02775 D90 0.11558 -0.00000 0.00000 -0.00091 -0.00090 0.11468 D91 0.12207 -0.00006 0.00000 -0.00445 -0.00445 0.11762 D92 -3.01833 -0.00007 0.00000 -0.00481 -0.00481 -3.02314 D93 3.14127 0.00001 0.00000 0.00063 0.00063 -3.14128 D94 0.00189 0.00001 0.00000 0.00035 0.00035 0.00224 D95 -0.00058 0.00004 0.00000 0.00184 0.00184 0.00126 D96 -3.13996 0.00003 0.00000 0.00155 0.00156 -3.13840 D97 3.14093 -0.00000 0.00000 -0.00014 -0.00014 3.14079 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00034 -0.00034 -0.00127 D100 3.13843 0.00000 0.00000 -0.00005 -0.00005 3.13838 D101 -3.13456 -0.00002 0.00000 -0.00080 -0.00080 -3.13536 D102 0.01698 -0.00005 0.00000 -0.00230 -0.00230 0.01468 D103 0.00584 -0.00001 0.00000 -0.00044 -0.00044 0.00540 D104 -3.12580 -0.00004 0.00000 -0.00194 -0.00194 -3.12774 D105 3.13535 0.00002 0.00000 0.00118 0.00118 3.13653 D106 -0.00447 0.00003 0.00000 0.00138 0.00138 -0.00310 D107 -0.00508 0.00002 0.00000 0.00083 0.00083 -0.00425 D108 3.13828 0.00002 0.00000 0.00103 0.00103 3.13931 D109 -0.00258 -0.00001 0.00000 -0.00027 -0.00027 -0.00285 D110 -3.13971 -0.00002 0.00000 -0.00069 -0.00069 -3.14040 D111 3.12920 0.00003 0.00000 0.00123 0.00123 3.13043 D112 -0.00793 0.00002 0.00000 0.00081 0.00081 -0.00713 D113 0.00108 -0.00001 0.00000 -0.00052 -0.00052 0.00057 D114 -3.13950 0.00000 0.00000 0.00005 0.00005 -3.13944 D115 3.14088 -0.00002 0.00000 -0.00071 -0.00071 3.14017 D116 0.00029 -0.00000 0.00000 -0.00014 -0.00014 0.00015 D117 -0.00151 0.00001 0.00000 0.00059 0.00059 -0.00093 D118 -3.14105 -0.00000 0.00000 -0.00008 -0.00008 -3.14113 D119 3.13566 0.00002 0.00000 0.00099 0.00099 3.13664 D120 -0.00388 0.00001 0.00000 0.00032 0.00032 -0.00356 D121 0.00226 -0.00000 0.00000 -0.00020 -0.00020 0.00206 D122 -3.14140 0.00001 0.00000 0.00047 0.00047 -3.14092 D123 -3.14034 -0.00002 0.00000 -0.00077 -0.00077 -3.14111 D124 -0.00081 -0.00000 0.00000 -0.00009 -0.00010 -0.00090 Item Value Threshold Converged? Maximum Force 0.003214 0.000002 NO RMS Force 0.000551 0.000001 NO Maximum Displacement 0.430109 0.000006 NO RMS Displacement 0.072463 0.000004 NO Predicted change in Energy=-2.820205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760722 -1.704036 2.599629 2 9 0 -3.565552 -1.258637 1.711546 3 9 0 -6.993430 -1.161619 -1.471813 4 8 0 -0.875395 0.283146 -1.230452 5 7 0 -2.109770 2.059935 0.712855 6 7 0 1.539206 -1.018144 0.256775 7 7 0 -1.730716 2.749850 -0.386068 8 7 0 -3.435318 3.799626 0.645527 9 7 0 8.621409 0.967307 -1.706379 10 6 0 -1.567793 -0.211634 -0.112795 11 6 0 -0.896041 -1.561885 0.301579 12 6 0 -1.457961 0.809850 1.044704 13 6 0 -3.039846 -0.470159 -0.463586 14 6 0 -0.824482 -2.532124 -0.881112 15 6 0 0.472857 -1.379847 0.902180 16 6 0 -3.965850 -0.974453 0.450317 17 6 0 -3.518802 -0.214824 -1.751351 18 6 0 2.649104 -0.967021 1.071314 19 6 0 -5.294891 -1.215489 0.143901 20 6 0 -4.844156 -0.440307 -2.109691 21 6 0 -3.126650 2.699111 1.313162 22 6 0 2.413200 -1.308971 2.380309 23 6 0 -5.712592 -0.937614 -1.149767 24 6 0 3.939437 -0.562543 0.493780 25 6 0 -2.559092 3.782273 -0.386169 26 6 0 5.130010 -0.619523 1.234413 27 6 0 3.989834 -0.105318 -0.832349 28 6 0 6.334323 -0.227084 0.674602 29 6 0 5.189244 0.288625 -1.403265 30 6 0 6.371268 0.231232 -0.651311 31 6 0 7.611770 0.636512 -1.232810 32 1 0 -1.536010 -1.995064 1.076531 33 1 0 -0.399824 1.013444 1.227351 34 1 0 -1.913447 0.429380 1.958510 35 1 0 -0.169806 -2.132435 -1.656698 36 1 0 -1.818017 -2.695406 -1.306374 37 1 0 -0.428728 -3.496068 -0.550977 38 1 0 -1.069415 1.238522 -1.292908 39 1 0 -2.815970 0.167968 -2.482744 40 1 0 -5.976533 -1.606731 0.889714 41 1 0 -5.203911 -0.237124 -3.112181 42 1 0 -3.596160 2.336210 2.217033 43 1 0 3.104524 -1.343497 3.210349 44 1 0 -2.519524 4.543222 -1.153760 45 1 0 5.122664 -0.980973 2.257469 46 1 0 3.070259 -0.063463 -1.404891 47 1 0 7.249409 -0.275985 1.255238 48 1 0 5.218038 0.642577 -2.428560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438886 0.000000 3 F 8.774835 4.679054 0.000000 4 O 4.614682 4.274271 6.290942 0.000000 5 N 5.095794 3.758936 6.245104 2.908110 0.000000 6 N 2.562313 5.313450 8.707151 3.120176 4.795581 7 N 5.912592 4.882066 6.646397 2.743937 1.351775 8 N 7.191354 5.171014 6.461985 4.736891 2.188181 9 N 9.352443 12.851422 15.761046 9.533303 11.054625 10 C 3.873821 2.900944 5.673354 1.404770 2.476986 11 C 2.836565 3.034181 6.362648 2.398267 3.841857 12 C 3.695940 3.027417 6.392258 2.406894 1.448340 13 C 5.034883 2.372607 4.138293 2.416692 2.941161 14 C 3.913331 3.982099 6.346900 2.837318 5.027892 15 C 1.751941 4.120499 7.837660 3.021829 4.305567 16 C 5.243311 1.353403 3.591081 3.735967 3.566717 17 C 6.281967 3.617097 3.612147 2.739874 3.637610 18 C 2.538686 6.254349 9.974159 4.391257 5.651357 19 C 6.552841 2.334521 2.344882 4.864843 4.604031 20 C 7.428954 4.111733 2.355114 4.128862 4.657772 21 C 6.012850 4.001889 6.132969 4.168335 1.342744 22 C 1.713145 6.016249 10.165887 5.136856 5.881088 23 C 7.519918 3.591650 1.339567 4.989513 5.043311 24 C 3.980181 7.634944 11.124300 5.183703 6.596839 25 C 7.073594 5.551949 6.729342 3.973857 2.091935 26 C 4.704324 8.732062 12.433637 6.554026 7.737308 27 C 4.976097 8.055147 11.052456 4.896922 6.654408 28 C 6.078828 10.007341 13.531795 7.474597 8.748407 29 C 6.293303 9.420324 12.268882 6.067103 7.803275 30 C 6.766987 10.321977 13.462111 7.269954 8.782546 31 C 8.191619 11.712956 14.717414 8.494519 10.015991 32 H 2.771191 2.250469 6.080471 3.308901 4.111505 33 H 3.258022 3.926656 7.449297 2.607739 2.069726 34 H 3.480471 2.374835 6.332822 3.356846 2.061288 35 H 4.377868 4.862066 6.894818 2.552366 5.191744 36 H 4.784304 3.771741 5.400443 3.125071 5.174521 37 H 3.814772 4.468196 7.028009 3.865702 5.940735 38 H 5.211516 4.636081 6.394266 0.976877 2.404193 39 H 6.490580 4.493233 4.498995 2.312429 3.780225 40 H 6.951538 2.570878 2.609409 5.838523 5.331752 41 H 8.387696 5.195773 2.597668 4.748434 5.429649 42 H 5.954191 3.630341 6.114233 4.847967 2.132659 43 H 2.448751 6.836924 11.132135 6.181136 6.708926 44 H 7.992257 6.554824 7.256874 4.566979 3.133507 45 H 4.434685 8.709777 12.678325 7.052680 7.996315 46 H 4.905265 7.427961 10.123649 3.964688 5.985513 47 H 6.778627 10.869094 14.528580 8.514912 9.661518 48 H 7.117369 9.894773 12.381052 6.220497 8.097787 6 7 8 9 10 6 N 0.000000 7 N 5.030250 0.000000 8 N 6.935988 2.252085 0.000000 9 N 7.612726 10.587123 12.606275 0.000000 10 C 3.231173 2.978525 4.489200 10.380234 0.000000 11 C 2.495614 4.445289 5.942393 10.050401 1.564012 12 C 3.597973 2.425923 3.606666 10.449257 1.547675 13 C 4.667646 3.476822 4.429176 11.815063 1.535197 14 C 3.028852 5.381968 7.016990 10.107024 2.554896 15 C 1.297874 4.854865 6.493585 8.872013 2.561084 16 C 5.508630 4.423324 4.807433 12.917463 2.578694 17 C 5.501031 3.721632 4.676302 12.197713 2.547806 18 C 1.377666 5.926375 7.740957 6.864811 4.444654 19 C 6.837877 5.357996 5.372245 14.207447 3.868447 20 C 6.832376 4.779277 5.249103 13.544943 3.843753 21 C 6.058395 2.199679 1.323687 12.252905 3.596641 22 C 2.314702 6.426423 7.956909 7.773308 4.823694 23 C 7.387383 5.480508 5.554323 14.470734 4.333788 24 C 2.454558 6.625460 8.569630 5.394627 5.551635 25 C 6.344559 1.323671 1.353687 11.604766 4.124160 26 C 3.742800 7.813334 9.656113 4.832821 6.844115 27 C 2.832847 6.409044 8.518544 4.833833 5.605022 28 C 4.877858 8.662102 10.566983 3.510898 7.941263 29 C 4.217364 7.414726 9.534555 3.511730 6.897326 30 C 5.072908 8.488577 10.515910 2.591931 7.969619 31 C 6.467827 9.615883 11.643522 1.163213 9.286450 32 H 3.329163 4.969036 6.113229 10.940447 2.143859 33 H 2.971398 2.718363 4.161197 9.486388 2.158925 34 H 4.112425 3.303788 3.924102 11.167093 2.195605 35 H 2.797096 5.280876 7.152144 9.321820 2.833281 36 H 4.065413 5.523170 6.972161 11.070550 2.767014 37 H 3.265782 6.382308 7.981125 10.156852 3.503852 38 H 3.781397 1.882496 3.989271 9.703432 1.934942 39 H 5.280093 3.498563 4.833074 11.491533 2.705309 40 H 7.565275 6.215657 5.978804 15.048764 4.731629 41 H 7.578224 5.330740 5.791687 13.948706 4.713631 42 H 6.439432 3.229104 2.153390 12.904885 4.004233 43 H 3.358523 7.284865 8.706295 7.742742 5.844224 44 H 7.027922 2.104223 2.151522 11.713793 4.959643 45 H 4.104306 8.238698 9.934362 5.634635 7.139485 46 H 2.452891 5.657039 7.839018 5.654083 4.816948 47 H 5.844155 9.617287 11.451888 3.492755 8.922931 48 H 4.847971 7.543047 9.710692 3.494271 7.220799 11 12 13 14 15 11 C 0.000000 12 C 2.548160 0.000000 13 C 2.524528 2.532927 0.000000 14 C 1.531419 3.908818 3.055137 0.000000 15 C 1.505902 2.922866 3.877103 2.488165 0.000000 16 C 3.129045 3.134731 1.395354 3.750631 4.480027 17 C 3.592767 3.621456 1.397475 3.658764 4.932733 18 C 3.676195 4.475038 5.913285 4.281042 2.221505 19 C 4.415285 4.431193 2.451486 4.771660 5.819701 20 C 4.760228 4.793685 2.442558 4.694985 6.182615 21 C 4.914774 2.534936 3.634369 6.122143 5.455571 22 C 3.916141 4.610763 6.207017 4.755582 2.440250 23 C 5.069052 5.096196 2.798738 5.148617 6.531909 24 C 4.941404 5.596329 7.045245 5.335214 3.584962 25 C 5.639039 3.477813 4.280221 6.566997 6.123728 26 C 6.170211 6.743921 8.345780 6.602232 4.730491 27 C 5.222945 5.834324 7.048794 5.391605 4.123365 28 C 7.361997 7.869683 9.446142 7.679970 5.978080 29 C 6.584950 7.102786 8.317251 6.662895 5.508464 30 C 7.545664 8.031694 9.439081 7.711535 6.308737 31 C 8.920210 9.352922 10.736542 9.018553 7.719324 32 H 1.094420 2.806181 2.637957 2.151063 2.108183 33 H 2.781295 1.092916 3.468437 4.146927 2.568102 34 H 2.783105 1.089617 2.818598 4.244974 3.175466 35 H 2.165131 4.196899 3.524742 1.090819 2.743586 36 H 2.172653 4.236040 2.674861 1.092987 3.443328 37 H 2.164786 4.706002 3.997711 1.093068 2.720829 38 H 3.227185 2.408145 2.736779 3.800965 3.748716 39 H 3.798812 3.833939 2.129396 3.717761 4.966873 40 H 5.114618 5.126537 3.427441 5.525922 6.453392 41 H 5.653892 5.692801 3.428198 5.424397 7.046035 42 H 5.114172 2.876807 3.920575 6.401670 5.665229 43 H 4.951077 5.490282 7.212059 5.795687 3.500663 44 H 6.482749 4.460743 5.087344 7.280661 6.947228 45 H 6.355137 6.926939 8.619259 6.901109 4.859692 46 H 4.570431 5.221874 6.195550 4.640866 3.715096 47 H 8.301286 8.777338 10.433639 8.651120 6.874941 48 H 7.049487 7.527318 8.561071 6.998954 6.140095 16 17 18 19 20 16 C 0.000000 17 C 2.371546 0.000000 18 C 6.644043 6.824684 0.000000 19 C 1.385042 2.783487 8.001806 0.000000 20 C 2.758691 1.391335 8.157522 2.425437 0.000000 21 C 3.865726 4.246886 6.845316 4.625206 4.951938 22 C 6.673009 7.311391 1.373334 8.026515 8.578106 23 C 2.369121 2.386848 8.651707 1.387539 1.386705 24 C 7.916130 7.796593 1.470411 9.263994 9.162124 25 C 5.030419 4.331460 7.197594 5.722166 5.101198 26 C 9.136490 9.158631 2.510428 10.498712 10.521366 27 C 8.105154 7.565459 2.482745 9.401684 8.932144 28 C 10.329686 10.147388 3.779646 11.683202 11.521985 29 C 9.425861 8.729530 3.761981 10.703885 10.084616 30 C 10.465337 9.961052 4.272910 11.782387 11.329765 31 C 11.809716 11.175120 5.701610 13.111336 12.533098 32 H 2.708858 3.885568 4.309533 3.950535 4.849032 33 H 4.155966 4.484343 3.639032 5.486682 5.744678 34 H 2.908222 4.093316 4.853239 4.175232 5.088779 35 H 4.493370 3.860307 4.092249 5.509033 4.991798 36 H 3.265092 3.040389 5.347512 4.047482 3.858537 37 H 4.457842 4.664335 4.301274 5.418804 5.591356 38 H 4.040473 2.884767 4.927612 5.093254 4.211207 39 H 3.351148 1.084176 6.617142 3.867592 2.150048 40 H 2.153066 3.866920 8.651233 1.083487 3.411635 41 H 3.842895 2.166090 8.927722 3.401110 1.084294 42 H 3.770736 4.718244 7.157327 4.449509 5.290282 43 H 7.598958 8.352295 2.219147 8.942576 9.607294 44 H 5.925341 4.898436 7.875814 6.522986 5.581513 45 H 9.266440 9.556807 2.743293 10.632385 10.895040 46 H 7.333384 6.599899 2.669341 8.584967 7.954666 47 H 11.265779 11.180237 4.655552 12.628428 12.554046 48 H 9.759432 8.804892 4.630264 10.981422 10.125317 21 22 23 24 25 21 C 0.000000 22 C 6.920511 0.000000 23 C 5.096949 8.867235 0.000000 24 C 7.825559 2.538808 9.798143 0.000000 25 C 2.093582 7.635303 5.727563 7.866551 0.000000 26 C 8.898987 3.028113 11.106193 1.403299 9.006908 27 C 7.944331 3.775675 9.743231 1.403642 7.628950 28 C 9.923729 4.410796 12.204972 2.425017 9.812900 29 C 9.074333 4.957233 10.973511 2.425960 8.560185 30 C 10.007999 5.218165 12.150488 2.802698 9.614132 31 C 11.227197 6.623040 13.417280 4.231415 10.679843 32 H 4.961997 4.215071 4.849582 5.689661 6.046801 33 H 3.206933 3.825706 6.138633 4.674511 3.864233 34 H 2.653303 4.681843 5.095445 6.114376 4.142012 35 H 6.395845 4.862864 5.692719 4.896427 6.504360 36 H 6.138022 5.780747 4.275755 6.398276 6.584550 37 H 7.009568 4.631672 5.901140 5.364509 7.585503 38 H 3.627277 5.666645 5.129829 5.614686 3.084150 39 H 4.572976 7.292109 3.374843 7.418144 4.186264 40 H 5.180871 8.526322 2.162605 9.978656 6.507545 41 H 5.702644 9.451809 2.144881 9.834107 5.530077 42 H 1.081258 7.030392 5.150976 8.255761 3.153294 43 H 7.666129 1.080781 9.844638 2.947324 8.443045 44 H 3.139276 8.430277 6.343128 8.396511 1.081576 45 H 9.082176 2.732007 11.358429 2.164650 9.417362 46 H 7.308988 4.038658 8.829932 2.146975 6.893263 47 H 10.794311 5.071662 13.199821 3.408496 10.741060 48 H 9.373561 5.899227 11.118048 3.409868 8.632080 26 27 28 29 30 26 C 0.000000 27 C 2.415764 0.000000 28 C 1.384835 2.789687 0.000000 29 C 2.790267 1.385540 2.427899 0.000000 30 C 2.412564 2.411902 1.403376 1.402109 0.000000 31 C 3.718057 3.718750 2.452731 2.453307 1.428719 32 H 6.808293 6.144096 8.076474 7.522876 8.394455 33 H 5.765908 4.976253 6.869729 6.219581 7.070284 34 H 7.157849 6.551604 8.372877 7.859361 8.688322 35 H 6.223783 4.700145 7.167218 5.886015 7.027331 36 H 7.683747 6.376863 8.745143 7.616793 8.721165 37 H 6.508586 5.576741 7.610989 6.827291 7.755178 38 H 6.947846 5.254905 7.799644 6.331295 7.535918 39 H 8.807724 7.008385 9.687763 8.078569 9.368217 40 H 11.155658 10.224882 12.389790 11.555289 12.578596 41 H 11.217354 9.473117 12.143750 10.545827 11.843142 42 H 9.265416 8.532707 10.371309 9.720210 10.583381 43 H 2.920796 4.319753 4.255349 5.319334 5.297529 44 H 9.532716 8.005246 10.222002 8.808459 9.894033 45 H 1.085054 3.405444 2.131182 3.875214 3.389610 46 H 3.393775 1.084055 3.873652 2.148038 3.398734 47 H 2.147162 3.874529 1.084856 3.410382 2.159475 48 H 3.875309 2.148423 3.410574 1.085053 2.158184 31 32 33 34 35 31 C 0.000000 32 H 9.794903 0.000000 33 H 8.389286 3.219438 0.000000 34 H 10.047745 2.607350 1.779544 0.000000 35 H 8.270410 3.058746 4.274015 4.761608 0.000000 36 H 10.001398 2.499649 4.710265 4.520272 1.776587 37 H 9.066020 2.475453 4.847575 4.889893 1.774586 38 H 8.702241 4.035843 2.617388 3.455260 3.507847 39 H 10.512832 4.357229 4.507482 4.539561 3.602275 40 H 13.934821 4.461385 6.170818 4.668699 6.362284 41 H 12.982178 5.838593 6.593535 6.081389 5.572507 42 H 11.849391 4.930000 3.598019 2.556239 6.834799 43 H 6.631543 5.149007 4.665609 5.467196 5.918768 44 H 10.858717 6.977871 4.756275 5.193963 7.094964 45 H 4.581916 6.838196 5.961268 7.182293 6.682575 46 H 4.598359 5.577298 4.486636 6.032635 3.852541 47 H 2.674760 8.953812 7.757201 9.216836 8.183553 48 H 2.675782 8.053569 6.712943 8.375554 6.109445 36 37 38 39 40 36 H 0.000000 37 H 1.772514 0.000000 38 H 4.004544 4.835006 0.000000 39 H 3.252487 4.780774 2.369018 0.000000 40 H 4.827139 6.035174 6.077755 4.950979 0.000000 41 H 4.557233 6.323199 4.751982 2.502509 4.299760 42 H 6.394791 7.190964 4.461955 5.234297 4.793198 43 H 6.816147 5.591512 6.660925 8.351532 9.376580 44 H 7.274143 8.328563 3.611540 4.582240 7.344973 45 H 7.988323 6.710516 7.474837 9.317274 11.200648 46 H 5.552663 4.975425 4.341038 5.988574 9.459986 47 H 9.727984 8.519691 8.831173 10.746230 13.297746 48 H 7.868132 7.248424 6.416925 8.048197 11.890700 41 42 43 44 45 41 H 0.000000 42 H 6.132490 0.000000 43 H 10.498978 7.708832 0.000000 44 H 5.821774 4.170406 9.237360 0.000000 45 H 11.662958 9.328624 2.261038 10.027774 0.000000 46 H 8.450259 7.957255 4.789583 7.247778 4.297333 47 H 13.197008 11.197097 4.705540 11.156168 2.454490 48 H 10.481327 10.106434 6.341035 8.758425 4.960230 46 47 48 46 H 0.000000 47 H 4.958503 0.000000 48 H 2.481803 4.305879 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): 0.2702010 0.0628151 0.0595725 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.7782101906 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= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.010139 -0.010950 -0.010521 Rot= 0.999999 0.000811 0.000176 -0.000687 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2867 1681. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2511 988. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20671583 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0073 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 0.000101267 -0.000029933 -0.000280635 2 9 -0.000558817 0.001135622 -0.000115559 3 9 -0.000686289 -0.000139933 -0.000174534 4 8 0.000558582 -0.002450982 0.000133975 5 7 -0.000471499 0.000560954 0.000075923 6 7 0.000744244 0.000397331 -0.000418219 7 7 -0.000290577 0.000130308 -0.000395296 8 7 -0.000786075 0.001372405 0.000123324 9 7 0.000136375 0.000017793 -0.000031459 10 6 -0.000061910 -0.000998696 -0.000344934 11 6 -0.000031951 0.000531844 0.000157044 12 6 0.000674712 -0.000630268 -0.000586469 13 6 -0.000131132 0.000165851 -0.000220601 14 6 0.000196338 0.000384609 0.000126047 15 6 -0.000351963 -0.000018516 0.000368171 16 6 0.000210541 -0.000287911 0.000742423 17 6 0.000229128 0.000515230 0.000679299 18 6 -0.000201266 -0.000224730 -0.000441960 19 6 -0.000415318 -0.000020071 -0.000231723 20 6 -0.000504127 0.000021898 -0.000121895 21 6 0.000666459 -0.000039610 -0.001192846 22 6 -0.000185590 0.000009913 0.000239329 23 6 0.001106920 0.000235226 0.000341715 24 6 -0.000314251 0.000064577 -0.000266022 25 6 -0.000539794 -0.000920226 0.001666100 26 6 -0.000105431 -0.000020418 0.000030569 27 6 -0.000142258 -0.000314038 0.000738578 28 6 0.000219596 0.000121412 -0.000262470 29 6 0.000272694 0.000134287 -0.000235942 30 6 -0.000037165 -0.000098222 0.000284608 31 6 -0.000102579 0.000025220 -0.000069164 32 1 0.000585725 -0.000009429 -0.000468909 33 1 0.000020241 0.000009358 0.000336933 34 1 -0.000490728 -0.000232661 0.000224850 35 1 0.000042009 -0.000088479 -0.000274889 36 1 0.000088826 -0.000028825 -0.000016582 37 1 0.000077379 -0.000016652 -0.000042720 38 1 0.000902885 0.001197312 0.000279218 39 1 -0.000327935 -0.000474026 -0.000339136 40 1 0.000058483 -0.000035845 -0.000014390 41 1 0.000109113 0.000004181 0.000044495 42 1 0.000006425 0.000116187 -0.000108952 43 1 -0.000155933 0.000020539 0.000030564 44 1 -0.000043730 -0.000127441 0.000133885 45 1 0.000042465 0.000039351 -0.000070802 46 1 -0.000032036 0.000040954 -0.000107620 47 1 -0.000056570 -0.000005221 -0.000023513 48 1 -0.000025481 -0.000040232 0.000100193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450982 RMS 0.000462194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210451 RMS 0.000511665 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.05D-04 DEPred=-2.82D-04 R=-3.73D-01 Trust test=-3.73D-01 RLast= 2.71D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00251 0.00356 0.00663 0.00702 Eigenvalues --- 0.01058 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01693 0.01693 0.01777 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02169 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02260 0.02267 0.02273 0.02362 0.02427 Eigenvalues --- 0.02485 0.02529 0.02562 0.03683 0.04617 Eigenvalues --- 0.04829 0.05027 0.05431 0.05600 0.05674 Eigenvalues --- 0.05770 0.06427 0.06916 0.09257 0.12704 Eigenvalues --- 0.14633 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 0.16014 0.16910 Eigenvalues --- 0.16955 0.17988 0.18398 0.21486 0.22046 Eigenvalues --- 0.22363 0.22713 0.23316 0.23603 0.23751 Eigenvalues --- 0.23935 0.24059 0.24567 0.24661 0.24991 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26343 0.27293 0.27912 0.29042 Eigenvalues --- 0.29326 0.29584 0.31873 0.33188 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34836 Eigenvalues --- 0.35319 0.35393 0.35403 0.35440 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35829 0.35857 Eigenvalues --- 0.35938 0.38609 0.40899 0.41544 0.42306 Eigenvalues --- 0.42729 0.42990 0.44363 0.45286 0.45323 Eigenvalues --- 0.46576 0.46621 0.47152 0.47385 0.47565 Eigenvalues --- 0.47611 0.48003 0.48129 0.48772 0.51786 Eigenvalues --- 0.52082 0.53424 0.55068 0.56330 0.58034 Eigenvalues --- 0.60734 0.64911 1.25848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.69506352D-04. DidBck=T Rises=T En-DIIS coefs: 0.45961 0.54039 Iteration 1 RMS(Cart)= 0.06278694 RMS(Int)= 0.00099425 Iteration 2 RMS(Cart)= 0.00181008 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31069 -0.00032 0.00136 -0.00296 -0.00160 3.30909 R2 3.23737 -0.00030 0.00150 -0.00318 -0.00167 3.23570 R3 2.55756 -0.00051 0.00153 -0.00323 -0.00170 2.55586 R4 2.53141 0.00072 -0.00190 0.00406 0.00215 2.53357 R5 2.65463 -0.00005 -0.00264 0.00487 0.00223 2.65686 R6 1.84603 0.00097 -0.00003 0.00082 0.00079 1.84682 R7 2.55448 -0.00049 -0.00140 0.00228 0.00088 2.55536 R8 2.73697 0.00154 -0.00059 0.00272 0.00213 2.73910 R9 2.53742 0.00015 0.00182 -0.00327 -0.00145 2.53597 R10 2.45263 0.00057 -0.00178 0.00367 0.00189 2.45452 R11 2.60341 -0.00033 -0.00149 0.00252 0.00103 2.60444 R12 2.50138 0.00041 0.00073 -0.00108 -0.00035 2.50102 R13 2.50141 -0.00015 -0.00292 0.00532 0.00241 2.50381 R14 2.55810 -0.00073 -0.00145 0.00214 0.00069 2.55879 R15 2.19815 0.00014 -0.00055 0.00107 0.00052 2.19867 R16 2.95555 -0.00068 -0.00121 0.00121 -0.00000 2.95555 R17 2.92468 0.00025 -0.00074 0.00175 0.00101 2.92569 R18 2.90110 0.00055 -0.00021 0.00116 0.00095 2.90205 R19 2.89396 0.00001 -0.00048 0.00092 0.00044 2.89440 R20 2.84574 -0.00031 -0.00112 0.00168 0.00056 2.84631 R21 2.06815 -0.00067 0.00082 -0.00232 -0.00150 2.06665 R22 2.06531 0.00008 0.00034 -0.00054 -0.00020 2.06511 R23 2.05908 0.00047 0.00063 -0.00062 0.00001 2.05909 R24 2.63684 0.00050 -0.00045 0.00129 0.00085 2.63769 R25 2.64084 -0.00001 -0.00068 0.00127 0.00059 2.64143 R26 2.06135 0.00019 -0.00007 0.00035 0.00028 2.06163 R27 2.06545 -0.00007 0.00011 -0.00029 -0.00018 2.06527 R28 2.06560 0.00003 0.00018 -0.00030 -0.00012 2.06548 R29 2.61735 0.00017 -0.00011 0.00035 0.00025 2.61760 R30 2.62924 0.00018 -0.00027 0.00065 0.00038 2.62962 R31 2.04880 -0.00015 0.00012 -0.00039 -0.00027 2.04852 R32 2.59523 0.00028 0.00013 -0.00003 0.00010 2.59533 R33 2.77867 -0.00018 -0.00027 0.00030 0.00003 2.77870 R34 2.62207 -0.00032 -0.00002 -0.00025 -0.00027 2.62180 R35 2.04749 -0.00003 -0.00020 0.00033 0.00013 2.04762 R36 2.62049 -0.00027 -0.00012 -0.00002 -0.00015 2.62035 R37 2.04902 -0.00008 -0.00020 0.00028 0.00008 2.04910 R38 2.04328 -0.00014 0.00010 -0.00034 -0.00024 2.04304 R39 2.04238 -0.00008 -0.00034 0.00055 0.00021 2.04259 R40 2.65185 0.00008 -0.00114 0.00220 0.00106 2.65291 R41 2.65250 -0.00048 -0.00148 0.00233 0.00084 2.65334 R42 2.04388 -0.00018 -0.00038 0.00051 0.00012 2.04401 R43 2.61696 0.00022 0.00023 -0.00024 -0.00001 2.61695 R44 2.05046 -0.00008 0.00047 -0.00097 -0.00050 2.04996 R45 2.61829 0.00027 0.00043 -0.00057 -0.00014 2.61815 R46 2.04857 0.00008 0.00053 -0.00089 -0.00036 2.04821 R47 2.65200 -0.00025 -0.00116 0.00194 0.00078 2.65278 R48 2.05008 -0.00006 0.00008 -0.00023 -0.00014 2.04994 R49 2.64960 -0.00007 -0.00079 0.00141 0.00062 2.65022 R50 2.05045 -0.00011 -0.00001 -0.00011 -0.00012 2.05033 R51 2.69989 0.00008 0.00120 -0.00216 -0.00096 2.69893 A1 1.56258 -0.00004 -0.00155 0.00279 0.00124 1.56381 A2 1.87280 0.00069 0.00092 0.00004 0.00096 1.87376 A3 2.09507 0.00194 0.00039 0.00244 0.00283 2.09790 A4 1.91013 -0.00060 -0.00092 0.00071 -0.00021 1.90992 A5 2.27739 -0.00134 0.00046 -0.00303 -0.00257 2.27482 A6 1.95870 -0.00035 0.00070 -0.00181 -0.00111 1.95759 A7 1.79533 -0.00046 -0.00248 0.00384 0.00136 1.79669 A8 1.79549 -0.00141 -0.00349 0.00394 0.00046 1.79595 A9 1.87881 -0.00215 -0.00305 -0.00052 -0.00357 1.87524 A10 1.90455 0.00143 0.00023 0.00303 0.00326 1.90782 A11 1.92851 0.00089 0.00242 -0.00038 0.00205 1.93056 A12 1.91896 0.00029 0.00010 -0.00091 -0.00081 1.91815 A13 1.90392 0.00176 0.00067 0.00295 0.00362 1.90754 A14 1.92846 -0.00221 -0.00043 -0.00409 -0.00452 1.92394 A15 1.94166 -0.00002 -0.00213 0.00345 0.00133 1.94300 A16 1.97331 -0.00022 -0.00276 0.00383 0.00108 1.97439 A17 1.85267 0.00028 0.00163 -0.00085 0.00078 1.85345 A18 1.91997 -0.00003 -0.00124 0.00123 0.00001 1.91998 A19 1.90013 0.00001 0.00362 -0.00593 -0.00231 1.89782 A20 1.87234 -0.00001 0.00138 -0.00251 -0.00113 1.87121 A21 1.94590 0.00193 0.00099 0.00194 0.00291 1.94881 A22 1.88938 0.00009 0.00276 -0.00077 0.00197 1.89135 A23 1.88116 -0.00130 -0.00131 -0.00361 -0.00492 1.87624 A24 1.89299 -0.00025 -0.00165 0.00551 0.00385 1.89684 A25 1.94668 -0.00071 -0.00170 -0.00075 -0.00244 1.94424 A26 1.90669 0.00025 0.00108 -0.00247 -0.00138 1.90531 A27 2.15022 -0.00030 0.00086 -0.00211 -0.00126 2.14896 A28 2.10415 0.00059 -0.00079 0.00242 0.00161 2.10576 A29 2.02877 -0.00028 -0.00007 -0.00022 -0.00030 2.02847 A30 1.92304 0.00030 -0.00323 0.00679 0.00355 1.92660 A31 1.93120 0.00003 0.00018 -0.00025 -0.00007 1.93113 A32 1.92025 -0.00001 0.00088 -0.00170 -0.00081 1.91943 A33 1.90039 -0.00016 0.00071 -0.00169 -0.00098 1.89941 A34 1.89713 -0.00014 0.00055 -0.00138 -0.00083 1.89631 A35 1.89113 -0.00003 0.00098 -0.00194 -0.00096 1.89017 A36 1.98055 0.00022 0.00073 -0.00097 -0.00024 1.98031 A37 2.10996 -0.00032 0.00049 -0.00147 -0.00097 2.10899 A38 2.19225 0.00010 -0.00110 0.00218 0.00108 2.19334 A39 2.08284 0.00018 0.00009 0.00012 0.00020 2.08304 A40 2.04141 -0.00021 -0.00011 -0.00015 -0.00027 2.04115 A41 2.15892 0.00003 0.00003 0.00006 0.00008 2.15900 A42 2.13436 0.00011 -0.00022 0.00061 0.00039 2.13475 A43 2.05328 0.00042 -0.00205 0.00489 0.00284 2.05612 A44 2.09554 -0.00053 0.00225 -0.00550 -0.00325 2.09229 A45 1.99975 0.00012 -0.00047 0.00105 0.00058 2.00033 A46 2.07711 -0.00018 -0.00238 0.00413 0.00175 2.07886 A47 2.20632 0.00007 0.00284 -0.00518 -0.00234 2.20399 A48 2.04911 -0.00001 0.00058 -0.00112 -0.00054 2.04857 A49 2.11092 -0.00003 0.00037 -0.00076 -0.00039 2.11053 A50 2.12316 0.00004 -0.00095 0.00188 0.00093 2.12409 A51 2.06734 0.00002 0.00097 -0.00184 -0.00087 2.06648 A52 2.12211 -0.00010 0.00058 -0.00130 -0.00072 2.12139 A53 2.09373 0.00008 -0.00155 0.00314 0.00159 2.09532 A54 1.92503 0.00124 0.00285 -0.00314 -0.00029 1.92474 A55 2.14457 -0.00053 -0.00065 0.00036 -0.00029 2.14428 A56 2.21357 -0.00071 -0.00220 0.00276 0.00056 2.21413 A57 1.92318 0.00005 0.00059 -0.00107 -0.00048 1.92270 A58 2.10751 -0.00016 0.00033 -0.00097 -0.00063 2.10687 A59 2.25248 0.00011 -0.00092 0.00204 0.00111 2.25359 A60 2.06974 -0.00007 0.00039 -0.00081 -0.00042 2.06932 A61 2.08559 -0.00006 0.00090 -0.00173 -0.00084 2.08475 A62 2.12786 0.00013 -0.00129 0.00254 0.00125 2.12911 A63 2.12473 0.00024 0.00245 -0.00416 -0.00171 2.12303 A64 2.08540 -0.00012 -0.00219 0.00391 0.00171 2.08711 A65 2.07305 -0.00013 -0.00026 0.00026 -0.00000 2.07305 A66 1.99877 0.00123 0.00403 -0.00536 -0.00133 1.99744 A67 2.12458 -0.00059 -0.00145 0.00170 0.00025 2.12483 A68 2.15982 -0.00064 -0.00258 0.00366 0.00108 2.16090 A69 2.10942 0.00007 0.00026 -0.00036 -0.00010 2.10932 A70 2.10065 0.00001 -0.00084 0.00162 0.00077 2.10142 A71 2.07309 -0.00008 0.00057 -0.00124 -0.00067 2.07242 A72 2.10947 0.00012 -0.00083 0.00172 0.00090 2.11037 A73 2.07271 0.00003 -0.00216 0.00413 0.00197 2.07468 A74 2.10101 -0.00014 0.00298 -0.00586 -0.00287 2.09813 A75 2.09136 -0.00000 0.00107 -0.00198 -0.00091 2.09045 A76 2.09951 -0.00001 0.00142 -0.00268 -0.00126 2.09824 A77 2.09231 0.00002 -0.00249 0.00466 0.00217 2.09448 A78 2.09112 0.00001 0.00206 -0.00383 -0.00176 2.08935 A79 2.10027 -0.00003 0.00034 -0.00070 -0.00036 2.09992 A80 2.09179 0.00002 -0.00240 0.00452 0.00212 2.09392 A81 2.09194 -0.00007 -0.00231 0.00419 0.00188 2.09382 A82 2.09444 0.00010 0.00071 -0.00117 -0.00046 2.09398 A83 2.09680 -0.00003 0.00160 -0.00302 -0.00142 2.09538 A84 3.14198 -0.00008 -0.00092 -0.00014 -0.00106 3.14092 A85 3.14076 0.00003 0.00020 0.00030 0.00050 3.14125 D1 0.00588 0.00005 0.00026 0.00071 0.00097 0.00686 D2 3.11800 0.00004 0.00498 -0.00810 -0.00312 3.11487 D3 -0.00279 -0.00008 -0.00117 0.00031 -0.00087 -0.00365 D4 3.13241 -0.00005 -0.00065 0.00013 -0.00052 3.13189 D5 -2.79723 0.00113 0.01363 -0.00745 0.00619 -2.79104 D6 -0.71521 0.00104 0.01212 -0.00714 0.00498 -0.71024 D7 1.40850 -0.00021 0.01328 -0.01049 0.00279 1.41130 D8 3.10545 0.00007 0.00064 0.00067 0.00132 3.10676 D9 -0.00283 0.00013 0.00266 -0.00258 0.00009 -0.00274 D10 -1.00084 -0.00036 -0.00065 0.00038 -0.00027 -1.00111 D11 1.07999 0.00054 -0.00033 0.00783 0.00750 1.08749 D12 3.14039 0.00018 0.00172 0.00253 0.00425 -3.13854 D13 2.09945 -0.00039 -0.00319 0.00452 0.00133 2.10078 D14 -2.10291 0.00051 -0.00287 0.01197 0.00910 -2.09381 D15 -0.04251 0.00015 -0.00081 0.00667 0.00586 -0.03665 D16 -0.00216 -0.00018 -0.00281 0.00212 -0.00068 -0.00284 D17 -3.13778 -0.00001 -0.00314 0.00533 0.00219 -3.13559 D18 -3.10583 -0.00019 -0.00051 -0.00172 -0.00222 -3.10805 D19 0.04173 -0.00003 -0.00083 0.00148 0.00065 0.04238 D20 -0.00722 0.00000 0.00074 -0.00152 -0.00078 -0.00800 D21 -3.11770 0.00002 -0.00426 0.00786 0.00360 -3.11411 D22 0.00510 -0.00007 -0.00171 0.00181 0.00009 0.00519 D23 -3.13315 -0.00000 0.00014 -0.00009 0.00006 -3.13309 D24 0.00703 -0.00005 -0.00174 0.00226 0.00053 0.00756 D25 -3.14069 -0.00002 -0.00152 0.00234 0.00082 -3.13987 D26 0.00601 0.00013 0.00160 -0.00066 0.00094 0.00694 D27 3.14134 -0.00004 0.00195 -0.00404 -0.00208 3.13926 D28 -0.00831 -0.00005 0.00014 -0.00105 -0.00092 -0.00923 D29 3.13955 -0.00007 -0.00010 -0.00112 -0.00122 3.13833 D30 -0.93947 0.00015 0.02639 -0.03181 -0.00541 -0.94488 D31 1.23119 -0.00007 0.02103 -0.02456 -0.00353 1.22766 D32 -3.00394 -0.00002 0.02222 -0.02605 -0.00383 -3.00777 D33 -3.01227 -0.00047 0.02786 -0.03464 -0.00678 -3.01906 D34 -0.84162 -0.00069 0.02249 -0.02739 -0.00490 -0.84652 D35 1.20644 -0.00064 0.02368 -0.02888 -0.00520 1.20124 D36 1.15364 0.00096 0.02790 -0.03090 -0.00299 1.15064 D37 -2.95889 0.00074 0.02254 -0.02365 -0.00111 -2.96001 D38 -0.91084 0.00079 0.02373 -0.02514 -0.00141 -0.91224 D39 1.11813 0.00185 0.02713 0.02761 0.05474 1.17287 D40 -0.96055 0.00074 0.02419 0.02388 0.04807 -0.91248 D41 -3.06110 0.00103 0.02496 0.02381 0.04878 -3.01232 D42 -3.10813 0.00026 0.02362 0.02824 0.05187 -3.05627 D43 1.09637 -0.00085 0.02068 0.02452 0.04519 1.14156 D44 -1.00418 -0.00056 0.02146 0.02445 0.04590 -0.95828 D45 -1.00562 0.00122 0.02424 0.02871 0.05296 -0.95266 D46 -3.08430 0.00011 0.02130 0.02499 0.04628 -3.03801 D47 1.09834 0.00040 0.02208 0.02491 0.04699 1.14533 D48 3.13233 0.00038 0.04001 0.02898 0.06900 -3.08186 D49 0.00156 -0.00000 0.03964 0.01880 0.05844 0.06000 D50 1.07017 0.00141 0.04189 0.02804 0.06993 1.14010 D51 -2.06059 0.00103 0.04152 0.01786 0.05938 -2.00122 D52 -1.04132 0.00131 0.04161 0.02984 0.07145 -0.96986 D53 2.11110 0.00093 0.04124 0.01966 0.06090 2.17200 D54 1.13160 -0.00024 -0.00527 0.00518 -0.00009 1.13151 D55 -0.97093 -0.00026 -0.00417 0.00303 -0.00114 -0.97208 D56 -3.06012 -0.00024 -0.00607 0.00669 0.00062 -3.05950 D57 -1.06888 0.00008 0.00077 -0.00325 -0.00248 -1.07135 D58 3.11178 0.00006 0.00187 -0.00541 -0.00353 3.10824 D59 1.02259 0.00008 -0.00003 -0.00175 -0.00178 1.02082 D60 -3.11593 0.00010 -0.00232 0.00255 0.00023 -3.11570 D61 1.06473 0.00008 -0.00122 0.00039 -0.00082 1.06390 D62 -1.02446 0.00010 -0.00312 0.00405 0.00093 -1.02352 D63 1.94133 0.00014 0.00028 0.00047 0.00075 1.94208 D64 -1.23353 0.00013 0.00562 -0.00953 -0.00390 -1.23743 D65 -2.15941 -0.00007 -0.00550 0.00883 0.00332 -2.15609 D66 0.94892 -0.00008 -0.00015 -0.00118 -0.00133 0.94759 D67 -0.09515 -0.00008 -0.00104 0.00095 -0.00009 -0.09524 D68 3.01318 -0.00009 0.00431 -0.00906 -0.00475 3.00844 D69 -0.00269 0.00049 0.00383 -0.00047 0.00337 0.00068 D70 -3.13793 -0.00017 0.00045 -0.00585 -0.00539 3.13987 D71 3.12852 0.00087 0.00418 0.00932 0.01350 -3.14117 D72 -0.00673 0.00020 0.00081 0.00394 0.00474 -0.00199 D73 3.13760 0.00012 -0.00073 0.00539 0.00467 -3.14092 D74 0.00061 0.00042 0.00184 0.00642 0.00828 0.00888 D75 0.00611 -0.00024 -0.00108 -0.00410 -0.00518 0.00093 D76 -3.13089 0.00006 0.00149 -0.00307 -0.00157 -3.13245 D77 -3.13266 -0.00069 -0.00350 -0.00632 -0.00981 3.14071 D78 0.00799 -0.00056 -0.00285 -0.00491 -0.00776 0.00023 D79 0.00272 -0.00004 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-0.00083 -0.00075 3.14004 D98 -0.00275 0.00007 -0.00008 0.00172 0.00164 -0.00112 D99 -0.00127 -0.00007 0.00019 -0.00142 -0.00124 -0.00250 D100 3.13838 0.00003 0.00003 0.00112 0.00115 3.13953 D101 -3.13536 -0.00001 0.00043 -0.00096 -0.00052 -3.13589 D102 0.01468 -0.00001 0.00124 -0.00247 -0.00123 0.01345 D103 0.00540 -0.00000 0.00024 -0.00046 -0.00023 0.00517 D104 -3.12774 -0.00000 0.00105 -0.00198 -0.00093 -3.12867 D105 3.13653 0.00001 -0.00064 0.00132 0.00068 3.13722 D106 -0.00310 0.00001 -0.00074 0.00152 0.00078 -0.00232 D107 -0.00425 0.00000 -0.00045 0.00084 0.00039 -0.00386 D108 3.13931 0.00000 -0.00056 0.00104 0.00049 3.13979 D109 -0.00285 0.00000 0.00014 -0.00025 -0.00011 -0.00296 D110 -3.14040 0.00000 0.00037 -0.00063 -0.00026 -3.14066 D111 3.13043 0.00000 -0.00066 0.00125 0.00059 3.13102 D112 -0.00713 0.00000 -0.00044 0.00088 0.00044 -0.00669 D113 0.00057 0.00000 0.00028 -0.00050 -0.00022 0.00035 D114 -3.13944 -0.00000 -0.00003 -0.00003 -0.00006 -3.13950 D115 3.14017 0.00000 0.00038 -0.00069 -0.00031 3.13985 D116 0.00015 -0.00000 0.00008 -0.00022 -0.00015 0.00001 D117 -0.00093 0.00000 -0.00032 0.00060 0.00028 -0.00065 D118 -3.14113 0.00001 0.00004 0.00008 0.00013 -3.14100 D119 3.13664 -0.00000 -0.00053 0.00096 0.00042 3.13707 D120 -0.00356 0.00001 -0.00017 0.00044 0.00027 -0.00329 D121 0.00206 -0.00000 0.00011 -0.00022 -0.00012 0.00194 D122 -3.14092 -0.00001 -0.00026 0.00029 0.00004 -3.14089 D123 -3.14111 0.00000 0.00041 -0.00070 -0.00029 -3.14139 D124 -0.00090 -0.00000 0.00005 -0.00018 -0.00013 -0.00103 Item Value Threshold Converged? Maximum Force 0.002210 0.000002 NO RMS Force 0.000512 0.000001 NO Maximum Displacement 0.390253 0.000006 NO RMS Displacement 0.063035 0.000004 NO Predicted change in Energy=-3.503313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773258 -1.691867 2.588370 2 9 0 -3.593788 -1.079374 1.738970 3 9 0 -6.987514 -1.120068 -1.481575 4 8 0 -0.855447 0.289592 -1.243022 5 7 0 -2.159162 2.047175 0.730305 6 7 0 1.555953 -1.013775 0.244826 7 7 0 -1.844234 2.760651 -0.374377 8 7 0 -3.551455 3.735493 0.722579 9 7 0 8.659936 0.925708 -1.695476 10 6 0 -1.554177 -0.201167 -0.126049 11 6 0 -0.882665 -1.550640 0.291234 12 6 0 -1.449249 0.820179 1.032739 13 6 0 -3.027163 -0.455035 -0.478513 14 6 0 -0.813275 -2.526168 -0.887529 15 6 0 0.486889 -1.369165 0.891257 16 6 0 -3.973166 -0.878424 0.456414 17 6 0 -3.490082 -0.267324 -1.783994 18 6 0 2.665457 -0.966570 1.061056 19 6 0 -5.304684 -1.109039 0.152149 20 6 0 -4.817005 -0.486258 -2.141364 21 6 0 -3.178708 2.641021 1.369657 22 6 0 2.426888 -1.304668 2.370626 23 6 0 -5.703707 -0.904577 -1.160801 24 6 0 3.959688 -0.569986 0.486737 25 6 0 -2.710660 3.760467 -0.338503 26 6 0 5.146606 -0.630781 1.233964 27 6 0 4.019324 -0.117387 -0.841065 28 6 0 6.355807 -0.246843 0.678829 29 6 0 5.223138 0.268067 -1.408311 30 6 0 6.400649 0.206335 -0.649043 31 6 0 7.645503 0.602688 -1.226130 32 1 0 -1.521336 -1.982040 1.067125 33 1 0 -0.395496 1.062246 1.191615 34 1 0 -1.867158 0.418753 1.955500 35 1 0 -0.160218 -2.133192 -1.668102 36 1 0 -1.807615 -2.691673 -1.309794 37 1 0 -0.418000 -3.488677 -0.552871 38 1 0 -1.042713 1.246663 -1.306676 39 1 0 -2.774881 0.053018 -2.532988 40 1 0 -6.001785 -1.435150 0.914906 41 1 0 -5.162475 -0.338056 -3.158455 42 1 0 -3.601706 2.253676 2.286105 43 1 0 3.116537 -1.340977 3.202126 44 1 0 -2.726036 4.527792 -1.100687 45 1 0 5.132800 -0.987698 2.258263 46 1 0 3.104118 -0.071441 -1.419901 47 1 0 7.266879 -0.298824 1.265341 48 1 0 5.257726 0.618137 -2.434692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.490848 0.000000 3 F 8.781856 4.678776 0.000000 4 O 4.610686 4.273740 6.296530 0.000000 5 N 5.102150 3.584810 6.183593 2.946657 0.000000 6 N 2.562152 5.362518 8.716799 3.118863 4.838097 7 N 5.954331 4.719424 6.537522 2.799710 1.352239 8 N 7.186137 4.921157 6.343601 4.796486 2.188369 9 N 9.348942 12.882916 15.782067 9.547349 11.144280 10 C 3.873914 2.899923 5.674768 1.405950 2.480804 11 C 2.835288 3.109376 6.371611 2.396067 3.842721 12 C 3.697283 2.950612 6.384255 2.411060 1.449469 13 C 5.037731 2.372360 4.139176 2.419772 2.911310 14 C 3.910884 4.089371 6.360128 2.838425 5.034308 15 C 1.751096 4.177861 7.845960 3.018027 4.324219 16 C 5.266447 1.352502 3.591725 3.737982 3.453224 17 C 6.270802 3.616830 3.612570 2.746653 3.667417 18 C 2.537550 6.296859 9.983405 4.391296 5.698158 19 C 6.573906 2.333677 2.345441 4.868099 4.493358 20 C 7.421248 4.111574 2.355450 4.135566 4.661426 21 C 5.989760 3.761651 6.064842 4.213413 1.341976 22 C 1.712258 6.057911 10.173716 5.135547 5.912475 23 C 7.525104 3.590402 1.340706 4.993839 4.985271 24 C 3.978545 7.673497 11.136341 5.188108 6.659518 25 C 7.101564 5.340400 6.589212 4.038185 2.093291 26 C 4.699627 8.766456 12.443891 6.557987 7.797395 27 C 4.977646 8.095769 11.070958 4.908217 6.732624 28 C 6.074479 10.040490 13.545260 7.482210 8.818722 29 C 6.294143 9.458285 12.289521 6.080871 7.889059 30 C 6.763988 10.355888 13.479442 7.280843 8.863501 31 C 8.187988 11.744906 14.736293 8.506731 10.101764 32 H 2.768312 2.358227 6.092452 3.307643 4.093268 33 H 3.301825 3.887827 7.440641 2.595381 2.072054 34 H 3.439046 2.296197 6.356061 3.357199 2.058671 35 H 4.379920 4.950563 6.904577 2.556153 5.217624 36 H 4.780816 3.883927 5.415792 3.130340 5.171293 37 H 3.809858 4.598141 7.044949 3.865615 5.943386 38 H 5.206159 4.603736 6.400989 0.977295 2.456942 39 H 6.470103 4.494725 4.497542 2.324695 3.873610 40 H 6.983380 2.569846 2.610375 5.840905 5.189067 41 H 8.372080 5.195681 2.598892 4.755346 5.461837 42 H 5.899067 3.377669 6.086153 4.884087 2.131688 43 H 2.447606 6.872970 11.139017 6.180191 6.739620 44 H 8.033578 6.344837 7.085449 4.634836 3.134859 45 H 4.428366 8.742505 12.684870 7.053337 8.044738 46 H 4.911713 7.473709 10.146155 3.979923 6.067457 47 H 6.771860 10.898975 14.539867 8.521168 9.728321 48 H 7.118828 9.932285 12.404664 6.236898 8.189601 6 7 8 9 10 6 N 0.000000 7 N 5.117712 0.000000 8 N 6.990666 2.251274 0.000000 9 N 7.615310 10.744762 12.761660 0.000000 10 C 3.235859 2.986330 4.495173 10.395242 0.000000 11 C 2.497445 4.467089 5.937315 10.056866 1.564011 12 C 3.607690 2.429284 3.607565 10.471385 1.548208 13 C 4.673368 3.427944 4.390676 11.831135 1.535699 14 C 3.030314 5.410790 7.021287 10.114838 2.556250 15 C 1.298874 4.908294 6.511084 8.874476 2.562241 16 C 5.534821 4.297142 4.640788 12.941437 2.578652 17 C 5.489605 3.723501 4.723263 12.208771 2.549684 18 C 1.378209 6.024115 7.802177 6.863888 4.449760 19 C 6.861925 5.217897 5.183502 14.232517 3.868842 20 C 6.825450 4.743630 5.256137 13.558038 3.845624 21 C 6.086033 2.199270 1.324960 12.348718 3.599204 22 C 2.315637 6.504179 7.991237 7.769083 4.827005 23 C 7.395294 5.380324 5.450648 14.489654 4.334063 24 C 2.456301 6.746864 8.660834 5.393652 5.560058 25 C 6.429435 1.323485 1.354051 11.796936 4.132449 26 C 3.744045 7.934761 9.745878 4.831952 6.850890 27 C 2.837405 6.548452 8.637498 4.832530 5.619802 28 C 4.880076 8.797439 10.677769 3.510158 7.950959 29 C 4.221875 7.565035 9.672498 3.510916 6.913492 30 C 5.075307 8.635859 10.648036 2.591698 7.982407 31 C 6.469875 9.769207 11.789139 1.163487 9.300025 32 H 3.329178 4.967425 6.077029 10.942818 2.143887 33 H 3.002403 2.726858 4.162490 9.505514 2.162172 34 H 4.086102 3.303534 3.918892 11.153759 2.194335 35 H 2.803147 5.334729 7.187302 9.335563 2.837916 36 H 4.067650 5.532105 6.962757 11.081689 2.769135 37 H 3.264652 6.412495 7.977089 10.158802 3.504396 38 H 3.777539 1.950327 4.075038 9.715739 1.936927 39 H 5.254562 3.585663 4.976184 11.498611 2.710736 40 H 7.599077 6.045843 5.725090 15.078256 4.731545 41 H 7.561494 5.325767 5.852487 13.956950 4.715299 42 H 6.437741 3.228606 2.154744 12.960107 4.004637 43 H 3.359779 7.363694 8.739612 7.736514 5.847348 44 H 7.131255 2.104255 2.152522 11.956971 4.968524 45 H 4.104686 8.346252 10.004156 5.633282 7.142774 46 H 2.460919 5.796556 7.961132 5.651315 4.836382 47 H 5.845279 9.749947 11.558835 3.493784 8.930651 48 H 4.852429 7.698902 9.863464 3.495150 7.238999 11 12 13 14 15 11 C 0.000000 12 C 2.547868 0.000000 13 C 2.528188 2.529796 0.000000 14 C 1.531649 3.910234 3.059115 0.000000 15 C 1.506200 2.926068 3.880782 2.488606 0.000000 16 C 3.167074 3.096379 1.395803 3.808694 4.507994 17 C 3.571007 3.644399 1.397787 3.615428 4.918060 18 C 3.677354 4.485987 5.919279 4.281461 2.221952 19 C 4.446191 4.400194 2.452052 4.823064 5.844337 20 C 4.746522 4.808689 2.443272 4.665103 6.173136 21 C 4.899473 2.533774 3.608914 6.114736 5.454087 22 C 3.916314 4.618371 6.211775 4.754608 2.440551 23 C 5.076244 5.087909 2.798480 5.159511 6.538369 24 C 4.944521 5.611352 7.054149 5.338205 3.586455 25 C 5.652078 3.480912 4.229685 6.589633 6.168448 26 C 6.171466 6.756558 8.353082 6.604045 4.730288 27 C 5.231234 5.856233 7.063883 5.399852 4.128678 28 C 7.365160 7.885599 9.456369 7.684044 5.979041 29 C 6.593708 7.126310 8.333960 6.672125 5.513674 30 C 7.551009 8.051464 9.452520 7.717781 6.310885 31 C 8.925742 9.373596 10.750978 9.025260 7.721223 32 H 1.093625 2.803358 2.643531 2.148976 2.107016 33 H 2.806277 1.092809 3.466575 4.168224 2.603954 34 H 2.759986 1.089624 2.834350 4.226824 3.141783 35 H 2.168016 4.204586 3.528556 1.090966 2.748237 36 H 2.172736 4.236626 2.679716 1.092892 3.443604 37 H 2.164350 4.705728 4.002030 1.093006 2.719680 38 H 3.225498 2.412472 2.742202 3.802969 3.743414 39 H 3.758781 3.880754 2.131346 3.634231 4.938341 40 H 5.158265 5.081927 3.427917 5.599975 6.489053 41 H 5.629164 5.718012 3.428604 5.372195 7.026996 42 H 5.083849 2.873833 3.912842 6.379201 5.638013 43 H 4.950845 5.497566 7.216443 5.794254 3.500851 44 H 6.502523 4.464088 5.030541 7.311801 7.004630 45 H 6.353890 6.934961 8.623148 6.900631 4.857850 46 H 4.583715 5.248197 6.214979 4.653501 3.724973 47 H 8.302469 8.790743 10.441875 8.653601 6.874142 48 H 7.059650 7.552973 8.580077 7.009808 6.145908 16 17 18 19 20 16 C 0.000000 17 C 2.371969 0.000000 18 C 6.666684 6.817178 0.000000 19 C 1.385172 2.783868 8.023065 0.000000 20 C 2.759403 1.391536 8.153124 2.426085 0.000000 21 C 3.721783 4.301271 6.874898 4.479402 4.979072 22 C 6.693772 7.303936 1.373390 8.045938 8.573321 23 C 2.368721 2.386336 8.659296 1.387394 1.386627 24 C 7.938906 7.794029 1.470427 9.286072 9.162110 25 C 4.872896 4.349717 7.294263 5.539114 5.071654 26 C 9.156209 9.156012 2.509732 10.518010 10.520802 27 C 8.132805 7.569859 2.484378 9.429050 8.939102 28 C 10.350654 10.149258 3.779257 11.704180 11.525734 29 C 9.453235 8.737733 3.763488 10.731566 10.095090 30 C 10.488792 9.966896 4.272213 11.806225 11.337657 31 C 11.832925 11.183442 5.700408 13.135335 12.543427 32 H 2.757246 3.865888 4.308185 3.989115 4.836651 33 H 4.135993 4.494270 3.674585 5.467641 5.749465 34 H 2.892266 4.133812 4.823251 4.171668 5.128834 35 H 4.541649 3.818754 4.098018 5.552273 4.962059 36 H 3.331212 2.988817 5.348391 4.107494 3.822537 37 H 4.524520 4.618491 4.298080 5.480822 5.557793 38 H 4.026416 2.917122 4.924945 5.083493 4.236154 39 H 3.352610 1.084031 6.599545 3.867848 2.148129 40 H 2.153010 3.867367 8.681130 1.083556 3.412460 41 H 3.843661 2.165882 8.914921 3.402167 1.084337 42 H 3.646342 4.788905 7.151788 4.331484 5.346651 43 H 7.616875 8.346349 2.219873 8.959527 9.603360 44 H 5.762557 4.903449 7.995583 6.323993 5.531353 45 H 9.283168 9.550543 2.742541 10.648545 10.890674 46 H 7.366120 6.607148 2.673729 8.617187 7.964720 47 H 11.284011 11.180861 4.654106 12.646733 12.556314 48 H 9.788133 8.816551 4.631566 11.010876 10.139326 21 22 23 24 25 21 C 0.000000 22 C 6.927706 0.000000 23 C 5.034888 8.873423 0.000000 24 C 7.876980 2.537375 9.808544 0.000000 25 C 2.095242 7.706449 5.603315 7.995460 0.000000 26 C 8.946170 3.023738 11.114817 1.403859 9.137414 27 C 8.019213 3.776301 9.760084 1.404087 7.783508 28 C 9.986190 4.406537 12.216740 2.425429 9.964653 29 C 9.161825 4.957104 10.992375 2.426901 8.734214 30 C 10.087959 5.214624 12.165996 2.801956 9.784898 31 C 11.316204 6.618807 13.434193 4.230166 10.863220 32 H 4.920478 4.212651 4.859713 5.689673 6.030478 33 H 3.204762 3.867583 6.130200 4.704112 3.870612 34 H 2.646101 4.645572 5.116801 6.089910 4.140168 35 H 6.413452 4.867330 5.700624 4.905158 6.558033 36 H 6.123478 5.779299 4.288991 6.402411 6.587033 37 H 6.992197 4.627107 5.914883 5.363180 7.606071 38 H 3.697224 5.663035 5.135560 5.616098 3.168377 39 H 4.700157 7.276479 3.373116 7.406841 4.308719 40 H 4.979129 8.554454 2.163080 10.008136 6.276700 41 H 5.771830 9.439465 2.145810 9.826244 5.546297 42 H 1.081129 7.000922 5.125830 8.269552 3.154829 43 H 7.671008 1.080892 9.849989 2.945959 8.515692 44 H 3.141244 8.521751 6.195222 8.556060 1.081642 45 H 9.112540 2.726729 11.363397 2.165405 9.529329 46 H 7.390060 4.043214 8.850934 2.148445 7.047310 47 H 10.851906 5.065460 13.209437 3.408411 10.890429 48 H 9.473043 5.899313 11.139769 3.410466 8.818356 26 27 28 29 30 26 C 0.000000 27 C 2.416627 0.000000 28 C 1.384828 2.790339 0.000000 29 C 2.792025 1.385465 2.429861 0.000000 30 C 2.412281 2.410887 1.403790 1.402437 0.000000 31 C 3.717256 3.716982 2.452323 2.452144 1.428212 32 H 6.805527 6.149556 8.075337 7.528527 8.395955 33 H 5.795087 5.001396 6.896141 6.241746 7.092826 34 H 7.128466 6.539028 8.348057 7.849219 8.670951 35 H 6.232304 4.713389 7.178091 5.900345 7.039662 36 H 7.686298 6.387478 8.750616 7.628975 8.729870 37 H 6.505782 5.580188 7.609930 6.831350 7.756051 38 H 6.948908 5.263235 7.804543 6.342624 7.544428 39 H 8.798152 7.003775 9.683757 8.079570 9.368196 40 H 11.181924 10.258780 12.416839 11.588666 12.607964 41 H 11.209647 9.472298 12.141000 10.549472 11.844802 42 H 9.271465 8.572120 10.391727 9.770836 10.623267 43 H 2.915343 4.319675 4.249356 5.318170 5.292548 44 H 9.697421 8.194204 10.413630 9.023817 10.108182 45 H 1.084790 3.406333 2.130545 3.876709 3.389038 46 H 3.395234 1.083865 3.874134 2.146077 3.396836 47 H 2.146331 3.875111 1.084782 3.412721 2.161113 48 H 3.877006 2.148087 3.412915 1.084989 2.159721 31 32 33 34 35 31 C 0.000000 32 H 9.796468 0.000000 33 H 8.409183 3.248183 0.000000 34 H 10.032314 2.583140 1.778592 0.000000 35 H 8.283095 3.058915 4.294667 4.749375 0.000000 36 H 10.011057 2.497055 4.726842 4.510039 1.776007 37 H 9.067118 2.472184 4.873873 4.864154 1.774128 38 H 8.712422 4.035906 2.587345 3.465102 3.511815 39 H 10.516388 4.321303 4.533507 4.593937 3.516249 40 H 13.963713 4.516268 6.143617 4.649187 6.425192 41 H 12.987039 5.815161 6.603638 6.130613 5.519623 42 H 11.897953 4.873925 3.591267 2.546547 6.835511 43 H 6.625619 5.145781 4.706593 5.430280 5.923163 44 H 11.090131 6.966249 4.764040 5.192509 7.160593 45 H 4.580830 6.832646 5.991833 7.146270 6.689136 46 H 4.595234 5.588427 4.511381 6.028864 3.868890 47 H 2.676473 8.950153 7.782670 9.188137 8.193398 48 H 2.676255 8.060975 6.730992 8.371231 6.124670 36 37 38 39 40 36 H 0.000000 37 H 1.771772 0.000000 38 H 4.011929 4.835486 0.000000 39 H 3.156761 4.692479 2.434961 0.000000 40 H 4.911130 6.127805 6.059697 4.951316 0.000000 41 H 4.495792 6.263028 4.786738 2.498950 4.301200 42 H 6.372263 7.153348 4.524444 5.361921 4.609556 43 H 6.813889 5.586195 6.657668 8.339279 9.401279 44 H 7.280653 8.360078 3.693483 4.698667 7.095760 45 H 7.987736 6.705874 7.472491 9.304332 11.224251 46 H 5.568021 4.983428 4.352749 5.984738 9.498868 47 H 9.731572 8.516949 8.834768 10.741883 13.321843 48 H 7.882847 7.254035 6.431407 8.053061 11.925283 41 42 43 44 45 41 H 0.000000 42 H 6.228668 0.000000 43 H 10.488321 7.674335 0.000000 44 H 5.817828 4.172381 9.332326 0.000000 45 H 11.651418 9.316592 2.254107 10.171749 0.000000 46 H 8.451640 8.006793 4.793225 7.432735 4.299298 47 H 13.193194 11.210859 4.697080 11.346924 2.452496 48 H 10.488981 10.171059 6.340074 8.989184 4.961667 46 47 48 46 H 0.000000 47 H 4.958912 0.000000 48 H 2.478577 4.309033 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): 0.2740627 0.0621666 0.0593905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.2380974672 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.004204 0.011202 0.002287 Rot= 1.000000 -0.000483 -0.000008 0.000620 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3540 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3107 1654. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20690156 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0073 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 -0.000409285 -0.000056345 0.000082248 2 9 0.000114294 -0.000347040 0.000101575 3 9 0.000085849 -0.000039343 0.000065358 4 8 0.000054140 0.000571448 0.000420157 5 7 0.000699361 0.000903397 -0.001201223 6 7 0.000392018 0.000222779 0.000253977 7 7 0.001262824 -0.001823179 -0.000919281 8 7 -0.001050583 0.000481655 0.000809756 9 7 -0.000418534 -0.000124944 0.000173672 10 6 -0.000156351 -0.000113702 0.000297492 11 6 -0.000098069 0.000733080 -0.000679826 12 6 0.000343346 0.000028038 -0.000391386 13 6 -0.000155982 0.000389884 -0.000278038 14 6 0.000131169 0.000213248 0.000086982 15 6 0.000491425 0.000257966 -0.000025621 16 6 0.000167714 0.000119731 -0.000084687 17 6 0.000315886 -0.000192416 0.000391508 18 6 -0.000376671 -0.000078550 -0.000726548 19 6 -0.000208087 -0.000024954 -0.000317935 20 6 -0.000159975 -0.000117013 0.000207208 21 6 -0.000023324 0.001535749 -0.001658635 22 6 -0.000169233 -0.000004751 0.000179816 23 6 -0.000045203 0.000081204 -0.000027991 24 6 -0.000040593 0.000105561 -0.000407950 25 6 -0.000208487 -0.001884408 0.002539382 26 6 -0.000325715 0.000157504 -0.000496557 27 6 -0.000315628 -0.000398421 0.000917867 28 6 -0.000279389 0.000156165 -0.000607891 29 6 0.000402901 -0.000115307 0.000612659 30 6 -0.000004948 -0.000046779 0.000195323 31 6 0.000897672 0.000250389 -0.000347314 32 1 -0.000553724 -0.000129605 0.000342566 33 1 0.000250535 -0.000184106 -0.000039279 34 1 0.000004946 -0.000037826 0.000032423 35 1 0.000070228 0.000113145 0.000003761 36 1 0.000000021 0.000008831 0.000024403 37 1 0.000141976 -0.000051239 -0.000019662 38 1 -0.000457578 -0.000643081 0.000325927 39 1 0.000136788 0.000021390 0.000040139 40 1 0.000045172 0.000032849 -0.000097534 41 1 0.000022864 -0.000004873 0.000152261 42 1 -0.000223878 0.000175175 -0.000091538 43 1 -0.000176391 0.000035297 -0.000099064 44 1 -0.000051926 -0.000102909 0.000249985 45 1 -0.000039610 -0.000049062 0.000054093 46 1 -0.000320634 -0.000078806 0.000049535 47 1 0.000092977 0.000076392 -0.000211093 48 1 0.000145694 -0.000022213 0.000118980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002539382 RMS 0.000498875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168305 RMS 0.000431304 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.86D-04 DEPred=-3.50D-04 R= 5.30D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.5227D-01 6.6094D-01 Trust test= 5.30D-01 RLast= 2.20D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00247 0.00293 0.00359 0.00699 0.00732 Eigenvalues --- 0.01031 0.01156 0.01249 0.01393 0.01676 Eigenvalues --- 0.01690 0.01693 0.01694 0.01759 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02293 0.02360 0.02457 Eigenvalues --- 0.02504 0.02530 0.02562 0.03741 0.04708 Eigenvalues --- 0.04826 0.05152 0.05474 0.05584 0.05671 Eigenvalues --- 0.05840 0.06426 0.06871 0.09285 0.12698 Eigenvalues --- 0.13910 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16158 0.16890 Eigenvalues --- 0.17015 0.18220 0.18719 0.21772 0.22189 Eigenvalues --- 0.22494 0.22996 0.23327 0.23625 0.23855 Eigenvalues --- 0.24028 0.24455 0.24640 0.24844 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25980 0.27058 0.27729 0.28981 0.29309 Eigenvalues --- 0.29413 0.30947 0.32219 0.33097 0.34412 Eigenvalues --- 0.34440 0.34454 0.34561 0.34730 0.34838 Eigenvalues --- 0.35314 0.35393 0.35402 0.35469 0.35485 Eigenvalues --- 0.35524 0.35606 0.35753 0.35826 0.35891 Eigenvalues --- 0.35997 0.39051 0.41013 0.41556 0.42288 Eigenvalues --- 0.42762 0.42927 0.44453 0.45320 0.45621 Eigenvalues --- 0.46593 0.46703 0.47242 0.47339 0.47582 Eigenvalues --- 0.47634 0.47999 0.48224 0.49386 0.51816 Eigenvalues --- 0.52352 0.53105 0.55314 0.56354 0.59405 Eigenvalues --- 0.61392 0.64668 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.81172119D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29983 0.24071 0.45946 Iteration 1 RMS(Cart)= 0.04227986 RMS(Int)= 0.00016363 Iteration 2 RMS(Cart)= 0.00050780 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30909 -0.00019 0.00227 -0.00277 -0.00050 3.30859 R2 3.23570 0.00004 0.00245 -0.00253 -0.00008 3.23562 R3 2.55586 0.00018 0.00249 -0.00253 -0.00004 2.55582 R4 2.53357 -0.00009 -0.00313 0.00330 0.00018 2.53374 R5 2.65686 -0.00082 -0.00380 0.00310 -0.00070 2.65616 R6 1.84682 -0.00056 -0.00058 0.00027 -0.00031 1.84651 R7 2.55536 -0.00177 -0.00181 0.00031 -0.00150 2.55387 R8 2.73910 -0.00074 -0.00199 0.00155 -0.00044 2.73866 R9 2.53597 0.00073 0.00256 -0.00202 0.00055 2.53651 R10 2.45452 -0.00038 -0.00284 0.00275 -0.00009 2.45443 R11 2.60444 -0.00097 -0.00199 0.00107 -0.00092 2.60352 R12 2.50102 0.00040 0.00086 -0.00051 0.00035 2.50137 R13 2.50381 -0.00174 -0.00417 0.00296 -0.00120 2.50261 R14 2.55879 -0.00039 -0.00172 0.00129 -0.00042 2.55837 R15 2.19867 -0.00047 -0.00083 0.00070 -0.00013 2.19854 R16 2.95555 -0.00147 -0.00103 -0.00180 -0.00282 2.95273 R17 2.92569 -0.00105 -0.00134 -0.00031 -0.00165 2.92404 R18 2.90205 -0.00033 -0.00084 0.00052 -0.00032 2.90173 R19 2.89440 -0.00024 -0.00072 0.00036 -0.00036 2.89404 R20 2.84631 -0.00048 -0.00134 0.00060 -0.00075 2.84556 R21 2.06665 0.00062 0.00175 -0.00115 0.00060 2.06725 R22 2.06511 0.00019 0.00043 -0.00016 0.00027 2.06538 R23 2.05909 0.00004 0.00052 -0.00037 0.00016 2.05925 R24 2.63769 -0.00008 -0.00097 0.00105 0.00008 2.63776 R25 2.64143 -0.00063 -0.00099 0.00038 -0.00061 2.64083 R26 2.06163 0.00008 -0.00026 0.00042 0.00017 2.06180 R27 2.06527 -0.00001 0.00022 -0.00026 -0.00005 2.06522 R28 2.06548 0.00009 0.00024 -0.00011 0.00013 2.06561 R29 2.61760 0.00017 -0.00026 0.00049 0.00023 2.61782 R30 2.62962 0.00009 -0.00050 0.00063 0.00013 2.62975 R31 2.04852 0.00007 0.00029 -0.00025 0.00004 2.04856 R32 2.59533 0.00034 0.00004 0.00035 0.00039 2.59572 R33 2.77870 -0.00023 -0.00025 -0.00009 -0.00035 2.77836 R34 2.62180 -0.00030 0.00017 -0.00054 -0.00036 2.62143 R35 2.04762 -0.00011 -0.00026 0.00012 -0.00014 2.04748 R36 2.62035 -0.00023 -0.00000 -0.00029 -0.00029 2.62005 R37 2.04910 -0.00015 -0.00022 0.00001 -0.00021 2.04889 R38 2.04304 -0.00006 0.00025 -0.00038 -0.00012 2.04292 R39 2.04259 -0.00019 -0.00044 0.00019 -0.00025 2.04234 R40 2.65291 -0.00036 -0.00171 0.00143 -0.00028 2.65262 R41 2.65334 -0.00109 -0.00185 0.00069 -0.00116 2.65218 R42 2.04401 -0.00024 -0.00041 0.00006 -0.00035 2.04365 R43 2.61695 0.00031 0.00020 0.00014 0.00034 2.61729 R44 2.04996 0.00007 0.00075 -0.00071 0.00004 2.05000 R45 2.61815 0.00048 0.00046 0.00004 0.00051 2.61866 R46 2.04821 0.00024 0.00070 -0.00039 0.00031 2.04852 R47 2.65278 -0.00071 -0.00153 0.00080 -0.00073 2.65205 R48 2.04994 -0.00004 0.00017 -0.00025 -0.00008 2.04987 R49 2.65022 -0.00039 -0.00110 0.00073 -0.00037 2.64985 R50 2.05033 -0.00012 0.00008 -0.00027 -0.00019 2.05014 R51 2.69893 0.00052 0.00169 -0.00115 0.00055 2.69948 A1 1.56381 -0.00049 -0.00218 0.00147 -0.00072 1.56310 A2 1.87376 -0.00105 0.00011 -0.00281 -0.00270 1.87106 A3 2.09790 -0.00128 -0.00165 0.00000 -0.00165 2.09625 A4 1.90992 0.00063 -0.00064 0.00156 0.00092 1.91084 A5 2.27482 0.00065 0.00219 -0.00158 0.00061 2.27543 A6 1.95759 -0.00012 0.00137 -0.00198 -0.00061 1.95698 A7 1.79669 -0.00185 -0.00306 -0.00053 -0.00360 1.79310 A8 1.79595 -0.00176 -0.00329 -0.00084 -0.00413 1.79182 A9 1.87524 0.00040 -0.00009 -0.00098 -0.00107 1.87417 A10 1.90782 -0.00068 -0.00209 -0.00063 -0.00272 1.90509 A11 1.93056 -0.00008 0.00063 0.00008 0.00071 1.93127 A12 1.91815 -0.00021 0.00065 -0.00127 -0.00062 1.91753 A13 1.90754 -0.00016 -0.00197 0.00403 0.00207 1.90961 A14 1.92394 0.00072 0.00280 -0.00124 0.00156 1.92549 A15 1.94300 0.00035 -0.00275 0.00313 0.00040 1.94339 A16 1.97439 -0.00058 -0.00310 0.00036 -0.00273 1.97166 A17 1.85345 -0.00002 0.00084 -0.00024 0.00059 1.85404 A18 1.91998 0.00004 -0.00106 0.00043 -0.00061 1.91937 A19 1.89782 0.00004 0.00470 -0.00288 0.00181 1.89963 A20 1.87121 0.00019 0.00197 -0.00117 0.00079 1.87200 A21 1.94881 -0.00151 -0.00120 -0.00132 -0.00252 1.94629 A22 1.89135 0.00035 0.00097 -0.00101 -0.00004 1.89132 A23 1.87624 0.00074 0.00233 -0.00047 0.00186 1.87810 A24 1.89684 0.00009 -0.00410 0.00314 -0.00096 1.89588 A25 1.94424 0.00052 0.00027 0.00114 0.00141 1.94565 A26 1.90531 -0.00018 0.00189 -0.00162 0.00027 1.90559 A27 2.14896 0.00020 0.00162 -0.00144 0.00019 2.14915 A28 2.10576 -0.00029 -0.00180 0.00153 -0.00026 2.10550 A29 2.02847 0.00009 0.00015 -0.00009 0.00006 2.02853 A30 1.92660 -0.00018 -0.00524 0.00499 -0.00024 1.92635 A31 1.93113 0.00001 0.00020 -0.00007 0.00013 1.93127 A32 1.91943 0.00006 0.00132 -0.00118 0.00015 1.91958 A33 1.89941 0.00007 0.00129 -0.00128 0.00002 1.89943 A34 1.89631 0.00001 0.00105 -0.00135 -0.00031 1.89600 A35 1.89017 0.00003 0.00150 -0.00126 0.00025 1.89042 A36 1.98031 0.00052 0.00078 0.00020 0.00100 1.98131 A37 2.10899 -0.00025 0.00110 -0.00168 -0.00057 2.10842 A38 2.19334 -0.00027 -0.00170 0.00135 -0.00034 2.19300 A39 2.08304 0.00007 -0.00007 0.00024 0.00018 2.08322 A40 2.04115 0.00005 0.00010 -0.00012 -0.00001 2.04113 A41 2.15900 -0.00011 -0.00003 -0.00013 -0.00016 2.15884 A42 2.13475 -0.00003 -0.00046 0.00044 -0.00003 2.13472 A43 2.05612 -0.00012 -0.00373 0.00381 0.00008 2.05620 A44 2.09229 0.00014 0.00419 -0.00425 -0.00006 2.09223 A45 2.00033 0.00000 -0.00081 0.00086 0.00005 2.00038 A46 2.07886 -0.00064 -0.00325 0.00211 -0.00114 2.07773 A47 2.20399 0.00064 0.00405 -0.00297 0.00108 2.20506 A48 2.04857 0.00004 0.00087 -0.00079 0.00008 2.04865 A49 2.11053 0.00001 0.00059 -0.00059 -0.00001 2.11052 A50 2.12409 -0.00006 -0.00146 0.00138 -0.00007 2.12401 A51 2.06648 0.00011 0.00143 -0.00130 0.00013 2.06661 A52 2.12139 -0.00003 0.00100 -0.00113 -0.00013 2.12126 A53 2.09532 -0.00008 -0.00243 0.00243 -0.00000 2.09532 A54 1.92474 0.00082 0.00263 -0.00065 0.00198 1.92672 A55 2.14428 -0.00012 -0.00035 0.00021 -0.00014 2.14414 A56 2.21413 -0.00069 -0.00226 0.00041 -0.00185 2.21228 A57 1.92270 0.00009 0.00084 -0.00056 0.00028 1.92298 A58 2.10687 -0.00011 0.00073 -0.00118 -0.00046 2.10642 A59 2.25359 0.00002 -0.00156 0.00174 0.00018 2.25377 A60 2.06932 -0.00002 0.00062 -0.00070 -0.00008 2.06925 A61 2.08475 0.00012 0.00135 -0.00119 0.00016 2.08491 A62 2.12911 -0.00011 -0.00197 0.00188 -0.00009 2.12903 A63 2.12303 0.00073 0.00328 -0.00194 0.00135 2.12437 A64 2.08711 -0.00053 -0.00306 0.00217 -0.00090 2.08622 A65 2.07305 -0.00020 -0.00022 -0.00023 -0.00045 2.07259 A66 1.99744 0.00217 0.00436 0.00046 0.00482 2.00226 A67 2.12483 -0.00098 -0.00141 -0.00069 -0.00210 2.12273 A68 2.16090 -0.00119 -0.00295 0.00024 -0.00271 2.15819 A69 2.10932 0.00015 0.00029 0.00000 0.00030 2.10962 A70 2.10142 -0.00012 -0.00126 0.00105 -0.00021 2.10122 A71 2.07242 -0.00003 0.00095 -0.00105 -0.00009 2.07232 A72 2.11037 -0.00002 -0.00133 0.00134 0.00001 2.11038 A73 2.07468 -0.00023 -0.00322 0.00273 -0.00049 2.07419 A74 2.09813 0.00025 0.00455 -0.00407 0.00048 2.09861 A75 2.09045 0.00022 0.00154 -0.00116 0.00038 2.09084 A76 2.09824 0.00013 0.00209 -0.00169 0.00040 2.09864 A77 2.09448 -0.00035 -0.00364 0.00286 -0.00078 2.09370 A78 2.08935 0.00040 0.00299 -0.00228 0.00071 2.09006 A79 2.09992 -0.00005 0.00054 -0.00054 0.00000 2.09992 A80 2.09392 -0.00036 -0.00353 0.00282 -0.00071 2.09321 A81 2.09382 -0.00055 -0.00328 0.00233 -0.00095 2.09287 A82 2.09398 0.00023 0.00093 -0.00049 0.00043 2.09442 A83 2.09538 0.00033 0.00235 -0.00184 0.00052 2.09590 A84 3.14092 0.00004 -0.00004 0.00064 0.00060 3.14152 A85 3.14125 0.00000 -0.00018 0.00034 0.00017 3.14142 D1 0.00686 0.00001 -0.00046 0.00060 0.00014 0.00700 D2 3.11487 0.00009 0.00642 -0.00336 0.00304 3.11791 D3 -0.00365 -0.00004 -0.00039 -0.00094 -0.00134 -0.00499 D4 3.13189 -0.00003 -0.00019 -0.00070 -0.00089 3.13100 D5 -2.79104 -0.00004 0.00726 -0.00727 -0.00001 -2.79105 D6 -0.71024 -0.00044 0.00682 -0.00970 -0.00288 -0.71311 D7 1.41130 -0.00004 0.00934 -0.01161 -0.00227 1.40903 D8 3.10676 0.00010 -0.00038 0.00197 0.00159 3.10835 D9 -0.00274 0.00020 0.00220 0.00255 0.00475 0.00200 D10 -1.00111 0.00041 -0.00036 0.00837 0.00800 -0.99311 D11 1.08749 -0.00017 -0.00553 0.01080 0.00527 1.09275 D12 -3.13854 0.00020 -0.00151 0.00809 0.00658 -3.13196 D13 2.10078 0.00027 -0.00365 0.00773 0.00408 2.10487 D14 -2.09381 -0.00031 -0.00881 0.01016 0.00135 -2.09246 D15 -0.03665 0.00007 -0.00479 0.00745 0.00266 -0.03399 D16 -0.00284 -0.00017 -0.00191 -0.00244 -0.00436 -0.00719 D17 -3.13559 -0.00015 -0.00420 0.00119 -0.00302 -3.13861 D18 -3.10805 -0.00001 0.00112 -0.00183 -0.00071 -3.10876 D19 0.04238 0.00001 -0.00117 0.00179 0.00063 0.04301 D20 -0.00800 0.00003 0.00117 -0.00006 0.00111 -0.00689 D21 -3.11411 -0.00005 -0.00614 0.00420 -0.00195 -3.11605 D22 0.00519 -0.00007 -0.00152 -0.00070 -0.00223 0.00296 D23 -3.13309 -0.00001 0.00008 -0.00039 -0.00031 -3.13340 D24 0.00756 -0.00016 -0.00185 -0.00190 -0.00375 0.00381 D25 -3.13987 -0.00008 -0.00186 0.00023 -0.00164 -3.14150 D26 0.00694 0.00006 0.00070 0.00117 0.00188 0.00882 D27 3.13926 0.00004 0.00312 -0.00263 0.00048 3.13974 D28 -0.00923 0.00007 0.00076 0.00051 0.00127 -0.00797 D29 3.13833 -0.00002 0.00077 -0.00167 -0.00089 3.13744 D30 -0.94488 0.00001 0.02623 0.00261 0.02885 -0.91604 D31 1.22766 -0.00011 0.02035 0.00592 0.02626 1.25392 D32 -3.00777 -0.00021 0.02157 0.00453 0.02610 -2.98167 D33 -3.01906 0.00071 0.02843 0.00465 0.03309 -2.98597 D34 -0.84652 0.00059 0.02255 0.00796 0.03051 -0.81601 D35 1.20124 0.00049 0.02377 0.00657 0.03035 1.23159 D36 1.15064 0.00006 0.02582 0.00442 0.03024 1.18088 D37 -2.96001 -0.00006 0.01994 0.00772 0.02766 -2.93235 D38 -0.91224 -0.00016 0.02116 0.00634 0.02750 -0.88475 D39 1.17287 -0.00047 -0.01526 -0.00910 -0.02437 1.14851 D40 -0.91248 -0.00004 -0.01309 -0.00908 -0.02216 -0.93465 D41 -3.01232 -0.00020 -0.01293 -0.00983 -0.02275 -3.03507 D42 -3.05627 -0.00051 -0.01623 -0.01141 -0.02764 -3.08391 D43 1.14156 -0.00008 -0.01406 -0.01138 -0.02544 1.11613 D44 -0.95828 -0.00023 -0.01390 -0.01213 -0.02603 -0.98430 D45 -0.95266 -0.00039 -0.01647 -0.00800 -0.02447 -0.97713 D46 -3.03801 0.00004 -0.01429 -0.00797 -0.02227 -3.06028 D47 1.14533 -0.00011 -0.01413 -0.00872 -0.02286 1.12248 D48 -3.08186 0.00001 -0.01429 0.01261 -0.00168 -3.08354 D49 0.06000 0.00016 -0.00722 0.00764 0.00042 0.06043 D50 1.14010 -0.00033 -0.01335 0.01128 -0.00206 1.13804 D51 -2.00122 -0.00018 -0.00627 0.00631 0.00004 -2.00118 D52 -0.96986 -0.00042 -0.01465 0.01105 -0.00360 -0.97347 D53 2.17200 -0.00027 -0.00758 0.00608 -0.00150 2.17050 D54 1.13151 -0.00023 -0.00442 -0.00123 -0.00565 1.12586 D55 -0.97208 -0.00022 -0.00274 -0.00286 -0.00561 -0.97768 D56 -3.05950 -0.00029 -0.00559 -0.00050 -0.00609 -3.06559 D57 -1.07135 0.00023 0.00239 -0.00432 -0.00193 -1.07329 D58 3.10824 0.00025 0.00406 -0.00596 -0.00189 3.10635 D59 1.02082 0.00017 0.00122 -0.00359 -0.00237 1.01844 D60 -3.11570 -0.00004 -0.00213 -0.00147 -0.00360 -3.11930 D61 1.06390 -0.00002 -0.00046 -0.00310 -0.00355 1.06035 D62 -1.02352 -0.00010 -0.00330 -0.00074 -0.00404 -1.02756 D63 1.94208 -0.00019 -0.00029 -0.00374 -0.00403 1.93805 D64 -1.23743 -0.00009 0.00751 -0.00825 -0.00073 -1.23816 D65 -2.15609 -0.00013 -0.00700 0.00099 -0.00602 -2.16211 D66 0.94759 -0.00003 0.00080 -0.00352 -0.00272 0.94487 D67 -0.09524 0.00004 -0.00082 -0.00290 -0.00372 -0.09896 D68 3.00844 0.00015 0.00699 -0.00741 -0.00042 3.00802 D69 0.00068 -0.00013 0.00089 -0.00103 -0.00014 0.00054 D70 3.13987 0.00007 0.00416 -0.00306 0.00109 3.14096 D71 -3.14117 -0.00027 -0.00590 0.00373 -0.00216 3.13985 D72 -0.00199 -0.00007 -0.00264 0.00171 -0.00093 -0.00292 D73 -3.14092 -0.00004 -0.00388 0.00323 -0.00067 -3.14158 D74 0.00888 -0.00008 -0.00423 0.00411 -0.00013 0.00876 D75 0.00093 0.00010 0.00271 -0.00141 0.00130 0.00223 D76 -3.13245 0.00006 0.00236 -0.00053 0.00184 -3.13062 D77 3.14071 0.00019 0.00390 -0.00273 0.00116 -3.14131 D78 0.00023 0.00015 0.00301 -0.00216 0.00085 0.00108 D79 0.00148 -0.00000 0.00071 -0.00075 -0.00004 0.00143 D80 -3.13900 -0.00004 -0.00018 -0.00018 -0.00036 -3.13936 D81 0.00054 -0.00005 -0.00089 0.00020 -0.00069 -0.00015 D82 -3.14008 -0.00004 -0.00133 0.00115 -0.00018 -3.14027 D83 3.13377 -0.00002 -0.00058 -0.00066 -0.00124 3.13252 D84 -0.00686 -0.00000 -0.00102 0.00029 -0.00073 -0.00760 D85 0.00007 0.00007 0.00115 0.00113 0.00228 0.00235 D86 -3.13482 0.00006 0.00092 0.00087 0.00179 -3.13303 D87 3.13808 0.00001 -0.00061 0.00080 0.00019 3.13827 D88 0.00319 -0.00000 -0.00085 0.00055 -0.00030 0.00289 D89 -3.02974 -0.00006 0.00164 -0.00410 -0.00246 -3.03219 D90 0.11239 -0.00006 0.00202 -0.00471 -0.00270 0.10969 D91 0.11559 0.00001 0.00347 -0.00376 -0.00029 0.11530 D92 -3.02547 0.00000 0.00384 -0.00437 -0.00053 -3.02600 D93 -3.14101 -0.00003 -0.00048 -0.00007 -0.00055 -3.14156 D94 0.00015 0.00005 0.00130 -0.00059 0.00072 0.00087 D95 -0.00054 0.00002 0.00041 -0.00065 -0.00024 -0.00077 D96 3.14062 0.00009 0.00220 -0.00117 0.00103 -3.14153 D97 3.14004 0.00005 0.00059 0.00033 0.00092 3.14096 D98 -0.00112 -0.00003 -0.00121 0.00085 -0.00036 -0.00148 D99 -0.00250 0.00004 0.00102 -0.00061 0.00042 -0.00209 D100 3.13953 -0.00004 -0.00078 -0.00008 -0.00086 3.13866 D101 -3.13589 -0.00000 0.00073 -0.00092 -0.00019 -3.13608 D102 0.01345 0.00001 0.00192 -0.00191 0.00000 0.01345 D103 0.00517 0.00000 0.00036 -0.00031 0.00004 0.00522 D104 -3.12867 0.00001 0.00154 -0.00130 0.00024 -3.12843 D105 3.13722 -0.00000 -0.00102 0.00111 0.00009 3.13731 D106 -0.00232 -0.00000 -0.00118 0.00122 0.00004 -0.00227 D107 -0.00386 -0.00001 -0.00066 0.00052 -0.00014 -0.00400 D108 3.13979 -0.00001 -0.00081 0.00063 -0.00019 3.13961 D109 -0.00296 0.00000 0.00020 -0.00014 0.00006 -0.00290 D110 -3.14066 0.00001 0.00050 -0.00032 0.00018 -3.14048 D111 3.13102 -0.00001 -0.00098 0.00085 -0.00013 3.13088 D112 -0.00669 -0.00000 -0.00068 0.00067 -0.00001 -0.00670 D113 0.00035 0.00001 0.00039 -0.00026 0.00013 0.00048 D114 -3.13950 -0.00000 0.00001 -0.00014 -0.00012 -3.13962 D115 3.13985 0.00001 0.00054 -0.00037 0.00017 3.14003 D116 0.00001 -0.00000 0.00017 -0.00024 -0.00007 -0.00007 D117 -0.00065 -0.00000 -0.00047 0.00039 -0.00008 -0.00072 D118 -3.14100 0.00001 -0.00005 0.00030 0.00025 -3.14075 D119 3.13707 -0.00001 -0.00075 0.00056 -0.00019 3.13688 D120 -0.00329 0.00000 -0.00034 0.00047 0.00014 -0.00315 D121 0.00194 -0.00000 0.00017 -0.00019 -0.00002 0.00192 D122 -3.14089 -0.00001 -0.00024 -0.00010 -0.00035 -3.14123 D123 -3.14139 0.00001 0.00055 -0.00032 0.00023 -3.14116 D124 -0.00103 -0.00000 0.00014 -0.00023 -0.00010 -0.00113 Item Value Threshold Converged? Maximum Force 0.002168 0.000002 NO RMS Force 0.000431 0.000001 NO Maximum Displacement 0.193481 0.000006 NO RMS Displacement 0.042316 0.000004 NO Predicted change in Energy=-9.110985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750634 -1.723193 2.567897 2 9 0 -3.574092 -1.094676 1.754385 3 9 0 -7.022104 -1.112580 -1.408096 4 8 0 -0.879640 0.266774 -1.271056 5 7 0 -2.109682 2.041528 0.704339 6 7 0 1.545811 -1.020714 0.235172 7 7 0 -1.783835 2.735378 -0.408678 8 7 0 -3.459920 3.765201 0.693138 9 7 0 8.644646 0.982407 -1.651402 10 6 0 -1.562399 -0.221391 -0.143588 11 6 0 -0.889232 -1.572128 0.261151 12 6 0 -1.429498 0.799296 1.011740 13 6 0 -3.042455 -0.466690 -0.470872 14 6 0 -0.805199 -2.531874 -0.929309 15 6 0 0.475104 -1.389015 0.871483 16 6 0 -3.974358 -0.887877 0.479149 17 6 0 -3.526194 -0.275286 -1.767895 18 6 0 2.648801 -0.973324 1.059358 19 6 0 -5.311949 -1.111901 0.196836 20 6 0 -4.860103 -0.487167 -2.103095 21 6 0 -3.111287 2.665682 1.343787 22 6 0 2.402765 -1.321978 2.364989 23 6 0 -5.732131 -0.902833 -1.108562 24 6 0 3.943544 -0.563245 0.496248 25 6 0 -2.623553 3.757918 -0.371423 26 6 0 5.126748 -0.618841 1.249464 27 6 0 4.007272 -0.102600 -0.827941 28 6 0 6.336127 -0.221984 0.703423 29 6 0 5.211468 0.295894 -1.385950 30 6 0 6.385367 0.239367 -0.621066 31 6 0 7.630532 0.648810 -1.188990 32 1 0 -1.530926 -2.015808 1.028017 33 1 0 -0.369399 1.016135 1.165741 34 1 0 -1.853805 0.411500 1.937505 35 1 0 -0.151543 -2.123084 -1.701336 36 1 0 -1.795773 -2.700768 -1.358956 37 1 0 -0.402736 -3.495016 -0.604982 38 1 0 -1.065617 1.224265 -1.329408 39 1 0 -2.822026 0.041767 -2.528680 40 1 0 -5.997461 -1.436831 0.970415 41 1 0 -5.221769 -0.335953 -3.113974 42 1 0 -3.539586 2.295804 2.264900 43 1 0 3.086151 -1.359053 3.201440 44 1 0 -2.623651 4.519833 -1.138904 45 1 0 5.110122 -0.982047 2.271531 46 1 0 3.094721 -0.060819 -1.411573 47 1 0 7.244469 -0.270172 1.294403 48 1 0 5.249240 0.652106 -2.409996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445233 0.000000 3 F 8.751962 4.678717 0.000000 4 O 4.621183 4.273981 6.296925 0.000000 5 N 5.082065 3.617025 6.208274 2.926592 0.000000 6 N 2.562692 5.341056 8.724559 3.131958 4.791667 7 N 5.929788 4.749018 6.576099 2.766815 1.351448 8 N 7.167005 4.975710 6.395083 4.770209 2.189594 9 N 9.350838 12.853452 15.808075 9.558704 11.060146 10 C 3.867517 2.900316 5.674643 1.405579 2.477761 11 C 2.834265 3.109049 6.372574 2.393598 3.839847 12 C 3.679341 2.956000 6.386558 2.407713 1.449237 13 C 5.020004 2.372503 4.139223 2.419925 2.922729 14 C 3.912165 4.115157 6.394806 2.820419 5.028567 15 C 1.750832 4.154773 7.840983 3.027778 4.298566 16 C 5.233180 1.352481 3.591789 3.738143 3.479819 17 C 6.259935 3.616649 3.612742 2.746803 3.672339 18 C 2.537918 6.262762 9.981689 4.406650 5.644336 19 C 6.538388 2.333752 2.345302 4.868348 4.522851 20 C 7.404478 4.111331 2.355507 4.135795 4.673414 21 C 5.972864 3.810915 6.094475 4.191946 1.342265 22 C 1.712215 6.012264 10.154220 5.149674 5.867973 23 C 7.497706 3.590321 1.340800 4.994102 5.007795 24 C 3.978929 7.640692 11.143327 5.203402 6.593154 25 C 7.075826 5.382402 6.644072 4.004829 2.089814 26 C 4.701938 8.728458 12.445923 6.573738 7.729207 27 C 4.976317 8.070298 11.090707 4.920844 6.660503 28 C 6.076810 10.003927 13.553376 7.496982 8.743864 29 C 6.293541 9.432998 12.314405 6.092261 7.811259 30 C 6.765451 10.325370 13.498424 7.294077 8.784664 31 C 8.189847 11.715238 14.759751 8.519138 10.019786 32 H 2.768099 2.355976 6.074826 3.304556 4.111167 33 H 3.274819 3.882278 7.444095 2.599975 2.071933 34 H 3.425991 2.293794 6.342490 3.356308 2.059893 35 H 4.381802 4.971265 6.950664 2.535092 5.192839 36 H 4.781215 3.928720 5.462535 3.106982 5.181225 37 H 3.812713 4.624473 7.080751 3.849956 5.939807 38 H 5.212990 4.602142 6.398967 0.977129 2.427780 39 H 6.469474 4.494636 4.497653 2.324889 3.867672 40 H 6.940515 2.569902 2.610047 5.841109 5.223467 41 H 8.359288 5.195326 2.598918 4.755387 5.469645 42 H 5.886437 3.428873 6.102124 4.867778 2.131815 43 H 2.447164 6.820755 11.112398 6.194678 6.692992 44 H 8.006345 6.387267 7.151429 4.598647 3.131087 45 H 4.431959 8.700328 12.678628 7.070129 7.982710 46 H 4.908606 7.454208 10.171350 3.990314 5.998562 47 H 6.775171 10.859680 14.544699 8.536453 9.653614 48 H 7.117508 9.911837 12.437999 6.245706 8.110691 6 7 8 9 10 6 N 0.000000 7 N 5.060564 0.000000 8 N 6.940610 2.254728 0.000000 9 N 7.613483 10.647558 12.639673 0.000000 10 C 3.231617 2.976876 4.493731 10.387801 0.000000 11 C 2.496831 4.450123 5.939877 10.053773 1.562517 12 C 3.573227 2.427253 3.608424 10.421815 1.547336 13 C 4.675214 3.441109 4.408866 11.835619 1.535530 14 C 3.027683 5.382632 7.023748 10.107975 2.555199 15 C 1.298826 4.873626 6.487076 8.872994 2.558345 16 C 5.527154 4.326037 4.686318 12.933541 2.578671 17 C 5.503923 3.734619 4.731450 12.236205 2.549072 18 C 1.377721 5.963041 7.739781 6.864639 4.443724 19 C 6.858472 5.255072 5.240463 14.233364 3.868852 20 C 6.840168 4.766473 5.278453 13.591981 3.845147 21 C 6.042111 2.199573 1.324323 12.247715 3.598129 22 C 2.315438 6.456236 7.940123 7.771916 4.819417 23 C 7.401889 5.414375 5.495417 14.510015 4.333844 24 C 2.454906 6.671032 8.578199 5.394609 5.553527 25 C 6.370783 1.323670 1.353829 11.675364 4.124664 26 C 3.743448 7.858522 9.657132 4.832663 6.844213 27 C 2.834067 6.462726 8.545908 4.833277 5.612815 28 C 4.878971 8.713009 10.576402 3.510701 7.943812 29 C 4.218831 7.472643 9.568264 3.511194 6.906253 30 C 5.073682 8.544649 10.539844 2.591919 7.975417 31 C 6.468337 9.674345 11.672721 1.163417 9.293013 32 H 3.329432 4.970092 6.103542 10.941245 2.143264 33 H 2.946650 2.726760 4.163177 9.444069 2.160802 34 H 4.062827 3.303010 3.921144 11.109620 2.194633 35 H 2.801123 5.285829 7.165946 9.328425 2.834349 36 H 4.065711 5.518592 6.984929 11.074912 2.771082 37 H 3.259580 6.384652 7.983875 10.148765 3.503473 38 H 3.782512 1.909722 4.034815 9.718611 1.934654 39 H 5.276907 3.581590 4.964976 11.538588 2.710088 40 H 7.590434 6.088010 5.794578 15.070433 4.731603 41 H 7.581940 5.345193 5.866659 14.005523 4.714584 42 H 6.401590 3.228608 2.153117 12.865378 4.005790 43 H 3.359444 7.315332 8.683352 7.741406 5.838879 44 H 7.068958 2.103046 2.150627 11.821614 4.959448 45 H 4.105188 8.278249 9.923372 5.633945 7.136801 46 H 2.456073 5.711814 7.876011 5.652213 4.829321 47 H 5.844655 9.666648 11.455553 3.493883 8.923627 48 H 4.848776 7.603252 9.755526 3.494760 7.231739 11 12 13 14 15 11 C 0.000000 12 C 2.545373 0.000000 13 C 2.528680 2.530314 0.000000 14 C 1.531459 3.905651 3.079036 0.000000 15 C 1.505804 2.904458 3.876315 2.487600 0.000000 16 C 3.167605 3.099438 1.395844 3.837975 4.494749 17 C 3.571049 3.643794 1.397465 3.633074 4.921086 18 C 3.676054 4.447130 5.915122 4.279484 2.221048 19 C 4.447063 4.403427 2.452087 4.857501 5.832831 20 C 4.747064 4.808975 2.443034 4.690506 6.174615 21 C 4.905983 2.534180 3.620702 6.123692 5.433768 22 C 3.914838 4.584465 6.198713 4.754711 2.439453 23 C 5.077179 5.089753 2.798433 5.192357 6.533507 24 C 4.942553 5.567030 7.053285 5.334629 3.585076 25 C 5.640692 3.477406 4.246490 6.571083 6.134933 26 C 6.170699 6.712077 8.349765 6.602631 4.730098 27 C 5.226987 5.810018 7.068148 5.391802 4.125424 28 C 7.363715 7.838558 9.454980 7.681142 5.978444 29 C 6.589460 7.078471 8.339433 6.663713 5.510723 30 C 7.548484 8.003229 9.455416 7.712264 6.309559 31 C 8.923107 9.324698 10.755124 9.019187 7.720002 32 H 1.093941 2.816977 2.632708 2.150379 2.107493 33 H 2.790631 1.092952 3.467348 4.143372 2.566032 34 H 2.770441 1.089707 2.825665 4.240477 3.130826 35 H 2.167739 4.187392 3.551769 1.091055 2.747897 36 H 2.172646 4.243207 2.708139 1.092868 3.442737 37 H 2.164339 4.702036 4.019560 1.093072 2.717682 38 H 3.221926 2.407069 2.739398 3.786354 3.747929 39 H 3.758126 3.879119 2.131125 3.639947 4.947657 40 H 5.159008 5.086085 3.427906 5.636281 6.473497 41 H 5.629429 5.717660 3.428191 5.394527 7.031867 42 H 5.099048 2.874443 3.919561 6.402056 5.624699 43 H 4.949178 5.462997 7.200139 5.794928 3.499595 44 H 6.486938 4.460233 5.048473 7.285415 6.968387 45 H 6.354689 6.893974 8.616895 6.902055 4.858925 46 H 4.577548 5.203921 6.222104 4.641990 3.720060 47 H 8.301794 8.744218 10.439139 8.652014 6.874225 48 H 7.054296 7.505697 8.588604 6.999028 6.142203 16 17 18 19 20 16 C 0.000000 17 C 2.371777 0.000000 18 C 6.649073 6.827237 0.000000 19 C 1.385293 2.783704 8.008538 0.000000 20 C 2.759184 1.391606 8.162174 2.425724 0.000000 21 C 3.757695 4.301629 6.819228 4.519795 4.987967 22 C 6.664272 7.302660 1.373596 8.016347 8.567960 23 C 2.368717 2.386356 8.657070 1.387201 1.386472 24 C 7.924572 7.810649 1.470244 9.276573 9.179682 25 C 4.912387 4.362525 7.226997 5.591558 5.101136 26 C 9.137608 9.170380 2.510382 10.503214 10.535377 27 C 8.125981 7.593843 2.483043 9.429567 8.966842 28 C 10.334399 10.167380 3.779891 11.692999 11.545667 29 C 9.447714 8.764637 3.762673 10.734495 10.127390 30 C 10.478790 9.990952 4.272747 11.803477 11.365951 31 C 11.824447 11.209889 5.701231 13.135007 12.575452 32 H 2.746606 3.850667 4.307884 3.975430 4.819131 33 H 4.134295 4.498816 3.616462 5.467734 5.754271 34 H 2.883041 4.122929 4.791903 4.160461 5.115846 35 H 4.571014 3.847994 4.096987 5.590647 5.000818 36 H 3.378082 3.007416 5.346638 4.160346 3.852777 37 H 4.552911 4.634114 4.294279 5.515661 5.582080 38 H 4.024027 2.914681 4.932798 5.081183 4.233877 39 H 3.352483 1.084052 6.620753 3.867700 2.148174 40 H 2.153054 3.867129 8.659134 1.083481 3.412024 41 H 3.843330 2.165776 8.931338 3.401719 1.084225 42 H 3.676106 4.782690 7.101877 4.362408 5.344911 43 H 7.581798 8.342178 2.220040 8.922825 9.593812 44 H 5.803950 4.919694 7.925016 6.381816 5.567893 45 H 9.260090 9.560461 2.743637 10.627360 10.898974 46 H 7.364151 6.633963 2.671518 8.623447 7.996199 47 H 11.265357 11.197538 4.655087 12.632370 12.574209 48 H 9.787414 8.847632 4.630413 11.020254 10.177964 21 22 23 24 25 21 C 0.000000 22 C 6.881065 0.000000 23 C 5.061338 8.855381 0.000000 24 C 7.804801 2.538084 9.813736 0.000000 25 C 2.091126 7.652265 5.650595 7.908986 0.000000 26 C 8.869171 3.026364 11.115583 1.403708 9.047124 27 C 7.940635 3.775729 9.776252 1.403471 7.686342 28 C 9.899611 4.409322 12.222508 2.425662 9.862594 29 C 9.073897 4.957405 11.012550 2.426607 8.625684 30 C 9.996703 5.216842 12.180970 2.802691 9.674872 31 C 11.219153 6.621504 13.452688 4.231192 10.746219 32 H 4.951121 4.212222 4.842914 5.688807 6.040544 33 H 3.204786 3.819668 6.133009 4.641566 3.868004 34 H 2.648603 4.615850 5.103666 6.052817 4.137894 35 H 6.400402 4.868394 5.743115 4.902265 6.516570 36 H 6.150950 5.778975 4.334764 6.399261 6.585975 37 H 7.006294 4.627490 5.947728 5.357064 7.588915 38 H 3.661751 5.671120 5.133193 5.623158 3.124787 39 H 4.686641 7.287403 3.373087 7.435669 4.301503 40 H 5.029913 8.515975 2.162799 9.990574 6.337917 41 H 5.773698 9.440593 2.145577 9.853340 5.570646 42 H 1.081065 6.957722 5.139920 8.203629 3.150729 43 H 7.619554 1.080759 9.825800 2.947286 8.458691 44 H 3.136785 8.465748 6.250511 8.464009 1.081455 45 H 9.042024 2.730214 11.357190 2.165162 9.447867 46 H 7.317127 4.041256 8.872098 2.147723 6.954374 47 H 10.763984 5.068979 13.212367 3.408673 10.787879 48 H 9.383165 5.899145 11.167009 3.410011 8.705327 26 27 28 29 30 26 C 0.000000 27 C 2.415645 0.000000 28 C 1.385011 2.789783 0.000000 29 C 2.790936 1.385734 2.428690 0.000000 30 C 2.412369 2.411446 1.403403 1.402242 0.000000 31 C 3.717786 3.717927 2.452548 2.452593 1.428502 32 H 6.806259 6.146266 8.075499 7.525362 8.394818 33 H 5.734787 4.937772 6.834526 6.178669 7.030143 34 H 7.089648 6.501093 8.306578 7.808764 8.629012 35 H 6.231397 4.705413 7.175437 5.891757 7.034155 36 H 7.685022 6.380266 8.747890 7.621164 8.724674 37 H 6.502810 5.568336 7.605060 6.819105 7.747529 38 H 6.956508 5.267471 7.810880 6.345618 7.549102 39 H 8.825746 7.039366 9.715340 8.118340 9.405005 40 H 11.157733 10.252266 12.396150 11.584251 12.596701 41 H 11.234385 9.510815 12.172529 10.594231 11.885755 42 H 9.199544 8.501358 10.310537 9.690681 10.538616 43 H 2.919273 4.320075 4.253864 5.319771 5.296350 44 H 9.600987 8.089051 10.303233 8.904593 9.987640 45 H 1.084811 3.405353 2.130668 3.875638 3.388984 46 H 3.394354 1.084031 3.873744 2.146746 3.397553 47 H 2.146703 3.874515 1.084742 3.411424 2.160257 48 H 3.875817 2.148247 3.411559 1.084889 2.159029 31 32 33 34 35 31 C 0.000000 32 H 9.795285 0.000000 33 H 8.347369 3.249737 0.000000 34 H 9.989190 2.612134 1.778950 0.000000 35 H 8.276870 3.059996 4.257029 4.750050 0.000000 36 H 10.005188 2.497389 4.714235 4.533898 1.776074 37 H 9.057911 2.475390 4.846345 4.881671 1.774059 38 H 8.716299 4.033861 2.598809 3.457534 3.489787 39 H 10.555531 4.307047 4.540212 4.584862 3.535897 40 H 13.954752 4.504273 6.142498 4.639125 6.464052 41 H 13.032918 5.796579 6.609811 6.117132 5.558469 42 H 11.807349 4.914732 3.591071 2.549441 6.836406 43 H 6.630142 5.145142 4.661160 5.397736 5.924830 44 H 10.960638 6.971671 4.761191 5.189928 7.110274 45 H 4.581197 6.835093 5.936384 7.109840 6.691095 46 H 4.596379 5.583027 4.450001 5.993940 3.856829 47 H 2.675970 8.951299 7.722831 9.146411 8.191991 48 H 2.676082 8.056572 6.669897 8.331381 6.113292 36 37 38 39 40 36 H 0.000000 37 H 1.771965 0.000000 38 H 3.992479 4.820355 0.000000 39 H 3.153245 4.697065 2.433419 0.000000 40 H 4.967664 6.165951 6.057533 4.951092 0.000000 41 H 4.517730 6.284727 4.784617 2.498801 4.300682 42 H 6.413965 7.183986 4.493080 5.345464 4.652892 43 H 6.814000 5.587801 6.666280 8.348840 9.353905 44 H 7.271237 8.333988 3.650278 4.692963 7.163356 45 H 7.989107 6.706783 7.481599 9.327872 11.192771 46 H 5.557791 4.967545 4.355067 6.022155 9.499213 47 H 9.730061 8.513931 8.841677 10.772539 13.297172 48 H 7.872653 7.238890 6.432143 8.095180 11.928082 41 42 43 44 45 41 H 0.000000 42 H 6.219982 0.000000 43 H 10.485834 7.624663 0.000000 44 H 5.850622 4.167869 9.273712 0.000000 45 H 11.669150 9.249962 2.259054 10.085286 0.000000 46 H 8.493401 7.942554 4.792220 7.331882 4.298344 47 H 13.222904 11.127531 4.702558 11.235877 2.452953 48 H 10.541057 10.089592 6.341287 8.863262 4.960494 46 47 48 46 H 0.000000 47 H 4.958482 0.000000 48 H 2.479327 4.307448 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): 0.2745199 0.0625403 0.0594843 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1807152649 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.001753 -0.001480 0.004577 Rot= 1.000000 -0.000052 -0.000146 -0.000013 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3509. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3457 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3509. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1639 1443. Error on total polarization charges = 0.00932 SCF Done: E(RAPF) = -1794.20697630 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0073 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 -0.000257918 -0.000001868 -0.000049865 2 9 0.000132175 -0.000326838 0.000056632 3 9 0.000140922 0.000014441 0.000067943 4 8 0.000055000 -0.000727184 0.000207703 5 7 -0.000133379 -0.000403051 -0.000129643 6 7 0.000060493 -0.000033928 0.000234387 7 7 -0.000086776 0.000258430 0.000335619 8 7 0.000120490 -0.000084687 -0.000101462 9 7 -0.000292280 -0.000087687 0.000145958 10 6 0.000080290 0.000056045 -0.000117673 11 6 -0.000021994 0.000206134 -0.000324675 12 6 0.000232307 0.000153553 -0.000075766 13 6 0.000046817 0.000180976 -0.000195182 14 6 -0.000021296 0.000118186 0.000027610 15 6 0.000348857 -0.000186186 0.000031090 16 6 0.000004416 0.000055071 -0.000050367 17 6 0.000161045 -0.000162860 0.000154539 18 6 -0.000144606 0.000155642 -0.000240976 19 6 -0.000031509 0.000021032 -0.000116293 20 6 -0.000070545 -0.000078448 0.000123452 21 6 0.000340401 0.000595874 -0.000369057 22 6 0.000055728 -0.000068131 0.000047657 23 6 -0.000165210 0.000001057 -0.000120588 24 6 0.000081067 0.000034544 -0.000154903 25 6 -0.000486479 -0.000060711 0.000310905 26 6 -0.000134971 0.000116713 -0.000309676 27 6 -0.000139788 -0.000165354 0.000334426 28 6 -0.000262810 0.000044094 -0.000271097 29 6 0.000179072 -0.000093978 0.000405485 30 6 0.000009622 -0.000010252 0.000060832 31 6 0.000550553 0.000164666 -0.000254869 32 1 -0.000206261 -0.000145992 0.000242134 33 1 -0.000000185 0.000011990 -0.000071967 34 1 0.000011894 -0.000011788 -0.000026616 35 1 -0.000037706 0.000084052 0.000137468 36 1 -0.000128830 0.000045753 -0.000023994 37 1 0.000015097 -0.000042636 0.000024405 38 1 0.000046407 0.000299130 -0.000072150 39 1 0.000134649 0.000057451 0.000056938 40 1 0.000015366 0.000017815 -0.000047105 41 1 -0.000005912 -0.000000758 0.000073874 42 1 -0.000081727 0.000021988 0.000024137 43 1 -0.000039436 0.000001730 -0.000074080 44 1 -0.000032876 0.000020198 0.000049596 45 1 -0.000032640 -0.000044379 0.000073878 46 1 -0.000157149 -0.000046384 0.000043022 47 1 0.000067774 0.000044136 -0.000104628 48 1 0.000081841 0.000002401 0.000032942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727184 RMS 0.000178062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667214 RMS 0.000158840 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= -7.47D-05 DEPred=-9.11D-05 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.2426D-01 3.5015D-01 Trust test= 8.20D-01 RLast= 1.17D-01 DXMaxT set to 3.50D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00227 0.00353 0.00526 0.00708 0.00729 Eigenvalues --- 0.00975 0.01153 0.01250 0.01434 0.01675 Eigenvalues --- 0.01692 0.01693 0.01704 0.01784 0.01791 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02147 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02261 0.02272 0.02306 0.02357 0.02484 Eigenvalues --- 0.02517 0.02559 0.02648 0.03771 0.04703 Eigenvalues --- 0.04832 0.05124 0.05506 0.05597 0.05673 Eigenvalues --- 0.05843 0.06421 0.07353 0.09272 0.12756 Eigenvalues --- 0.14604 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16029 0.16137 0.16972 Eigenvalues --- 0.17156 0.18524 0.18949 0.21819 0.22174 Eigenvalues --- 0.22505 0.22990 0.23287 0.23629 0.23884 Eigenvalues --- 0.24161 0.24197 0.24714 0.24849 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25101 Eigenvalues --- 0.25700 0.26409 0.27510 0.29096 0.29280 Eigenvalues --- 0.29384 0.31498 0.32143 0.33147 0.34365 Eigenvalues --- 0.34442 0.34451 0.34498 0.34740 0.34855 Eigenvalues --- 0.35321 0.35385 0.35402 0.35455 0.35487 Eigenvalues --- 0.35505 0.35601 0.35722 0.35828 0.35867 Eigenvalues --- 0.35945 0.39724 0.41047 0.41563 0.42287 Eigenvalues --- 0.42828 0.42898 0.44572 0.45340 0.45529 Eigenvalues --- 0.46460 0.46611 0.47193 0.47439 0.47531 Eigenvalues --- 0.47838 0.47994 0.48135 0.49017 0.51694 Eigenvalues --- 0.52744 0.53142 0.55097 0.56516 0.58790 Eigenvalues --- 0.61272 0.64616 1.25988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.55108348D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.14360 0.23684 0.27256 0.63421 Iteration 1 RMS(Cart)= 0.01493837 RMS(Int)= 0.00006441 Iteration 2 RMS(Cart)= 0.00013552 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30859 -0.00013 0.00361 -0.00391 -0.00030 3.30829 R2 3.23562 0.00015 0.00338 -0.00328 0.00009 3.23571 R3 2.55582 0.00014 0.00338 -0.00336 0.00002 2.55584 R4 2.53374 -0.00015 -0.00439 0.00441 0.00002 2.53377 R5 2.65616 -0.00021 -0.00431 0.00407 -0.00024 2.65592 R6 1.84651 0.00029 -0.00040 0.00053 0.00013 1.84664 R7 2.55387 -0.00010 -0.00073 0.00038 -0.00036 2.55351 R8 2.73866 0.00045 -0.00212 0.00247 0.00035 2.73901 R9 2.53651 0.00013 0.00283 -0.00267 0.00016 2.53667 R10 2.45443 -0.00025 -0.00370 0.00361 -0.00009 2.45434 R11 2.60352 -0.00037 -0.00163 0.00121 -0.00042 2.60309 R12 2.50137 0.00019 0.00077 -0.00059 0.00018 2.50155 R13 2.50261 -0.00028 -0.00423 0.00386 -0.00037 2.50224 R14 2.55837 -0.00053 -0.00185 0.00144 -0.00040 2.55796 R15 2.19854 -0.00034 -0.00096 0.00086 -0.00010 2.19844 R16 2.95273 -0.00025 0.00181 -0.00275 -0.00094 2.95179 R17 2.92404 0.00026 0.00010 -0.00014 -0.00004 2.92400 R18 2.90173 -0.00031 -0.00074 0.00036 -0.00038 2.90135 R19 2.89404 -0.00027 -0.00055 0.00019 -0.00036 2.89368 R20 2.84556 -0.00006 -0.00097 0.00075 -0.00021 2.84534 R21 2.06725 0.00035 0.00164 -0.00124 0.00041 2.06765 R22 2.06538 -0.00001 0.00027 -0.00022 0.00005 2.06543 R23 2.05925 -0.00002 0.00055 -0.00052 0.00002 2.05927 R24 2.63776 -0.00004 -0.00138 0.00140 0.00002 2.63778 R25 2.64083 -0.00035 -0.00063 0.00028 -0.00036 2.64047 R26 2.06180 -0.00009 -0.00053 0.00049 -0.00003 2.06176 R27 2.06522 0.00012 0.00034 -0.00025 0.00009 2.06531 R28 2.06561 0.00005 0.00017 -0.00010 0.00007 2.06568 R29 2.61782 0.00005 -0.00061 0.00071 0.00010 2.61792 R30 2.62975 0.00007 -0.00082 0.00090 0.00008 2.62984 R31 2.04856 0.00006 0.00034 -0.00028 0.00006 2.04862 R32 2.59572 0.00009 -0.00039 0.00054 0.00015 2.59588 R33 2.77836 -0.00006 0.00005 -0.00018 -0.00014 2.77822 R34 2.62143 -0.00008 0.00064 -0.00078 -0.00014 2.62129 R35 2.04748 -0.00005 -0.00019 0.00012 -0.00007 2.04741 R36 2.62005 -0.00011 0.00032 -0.00047 -0.00014 2.61991 R37 2.04889 -0.00007 -0.00006 -0.00004 -0.00011 2.04878 R38 2.04292 0.00004 0.00048 -0.00048 0.00000 2.04292 R39 2.04234 -0.00008 -0.00030 0.00018 -0.00012 2.04222 R40 2.65262 -0.00023 -0.00198 0.00178 -0.00019 2.65243 R41 2.65218 -0.00048 -0.00117 0.00060 -0.00057 2.65160 R42 2.04365 -0.00002 -0.00016 0.00006 -0.00009 2.04356 R43 2.61729 0.00009 -0.00011 0.00025 0.00014 2.61743 R44 2.05000 0.00009 0.00096 -0.00089 0.00007 2.05007 R45 2.61866 0.00021 0.00005 0.00020 0.00025 2.61891 R46 2.04852 0.00011 0.00059 -0.00043 0.00016 2.04868 R47 2.65205 -0.00033 -0.00123 0.00085 -0.00037 2.65167 R48 2.04987 -0.00000 0.00031 -0.00034 -0.00002 2.04984 R49 2.64985 -0.00021 -0.00106 0.00085 -0.00021 2.64964 R50 2.05014 -0.00003 0.00032 -0.00039 -0.00007 2.05007 R51 2.69948 0.00029 0.00165 -0.00133 0.00032 2.69980 A1 1.56310 -0.00016 -0.00212 0.00184 -0.00029 1.56281 A2 1.87106 0.00019 0.00329 -0.00347 -0.00018 1.87088 A3 2.09625 0.00067 -0.00023 0.00081 0.00058 2.09683 A4 1.91084 -0.00047 -0.00194 0.00158 -0.00036 1.91048 A5 2.27543 -0.00020 0.00217 -0.00238 -0.00021 2.27522 A6 1.95698 0.00008 0.00252 -0.00267 -0.00015 1.95683 A7 1.79310 0.00012 -0.00003 -0.00054 -0.00058 1.79252 A8 1.79182 -0.00013 0.00021 -0.00143 -0.00122 1.79060 A9 1.87417 -0.00005 0.00089 -0.00168 -0.00079 1.87337 A10 1.90509 -0.00003 0.00042 -0.00047 -0.00004 1.90505 A11 1.93127 0.00007 0.00018 0.00006 0.00024 1.93151 A12 1.91753 0.00024 0.00156 -0.00119 0.00037 1.91790 A13 1.90961 -0.00041 -0.00486 0.00431 -0.00056 1.90906 A14 1.92549 0.00018 0.00181 -0.00106 0.00074 1.92624 A15 1.94339 -0.00031 -0.00417 0.00366 -0.00049 1.94290 A16 1.97166 0.00020 -0.00110 0.00087 -0.00021 1.97145 A17 1.85404 0.00004 0.00053 -0.00030 0.00022 1.85427 A18 1.91937 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0.00038 1.98169 A37 2.10842 0.00001 0.00211 -0.00225 -0.00012 2.10830 A38 2.19300 -0.00015 -0.00189 0.00167 -0.00021 2.19279 A39 2.08322 0.00001 -0.00029 0.00035 0.00006 2.08328 A40 2.04113 0.00007 0.00013 -0.00006 0.00008 2.04121 A41 2.15884 -0.00009 0.00015 -0.00028 -0.00014 2.15870 A42 2.13472 -0.00002 -0.00058 0.00055 -0.00004 2.13469 A43 2.05620 -0.00013 -0.00507 0.00493 -0.00014 2.05606 A44 2.09223 0.00015 0.00566 -0.00548 0.00018 2.09241 A45 2.00038 -0.00005 -0.00114 0.00110 -0.00004 2.00034 A46 2.07773 -0.00023 -0.00308 0.00259 -0.00050 2.07723 A47 2.20506 0.00028 0.00422 -0.00369 0.00053 2.20560 A48 2.04865 0.00004 0.00108 -0.00101 0.00007 2.04871 A49 2.11052 0.00000 0.00079 -0.00080 -0.00000 2.11052 A50 2.12401 -0.00004 -0.00187 0.00181 -0.00006 2.12395 A51 2.06661 0.00005 0.00178 -0.00172 0.00006 2.06667 A52 2.12126 0.00000 0.00148 -0.00151 -0.00003 2.12124 A53 2.09532 -0.00005 -0.00326 0.00322 -0.00004 2.09528 A54 1.92672 0.00040 0.00134 -0.00035 0.00099 1.92771 A55 2.14414 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-0.00029 2.07390 A74 2.09861 0.00015 0.00556 -0.00524 0.00032 2.09893 A75 2.09084 0.00014 0.00164 -0.00140 0.00024 2.09108 A76 2.09864 0.00007 0.00236 -0.00213 0.00023 2.09887 A77 2.09370 -0.00020 -0.00400 0.00353 -0.00047 2.09323 A78 2.09006 0.00022 0.00321 -0.00279 0.00042 2.09048 A79 2.09992 -0.00002 0.00072 -0.00072 0.00001 2.09992 A80 2.09321 -0.00020 -0.00393 0.00351 -0.00042 2.09278 A81 2.09287 -0.00030 -0.00333 0.00278 -0.00055 2.09232 A82 2.09442 0.00012 0.00075 -0.00051 0.00024 2.09466 A83 2.09590 0.00018 0.00257 -0.00227 0.00031 2.09620 A84 3.14152 -0.00002 -0.00080 0.00045 -0.00035 3.14117 A85 3.14142 -0.00002 -0.00041 0.00013 -0.00028 3.14114 D1 0.00700 -0.00001 -0.00074 0.00048 -0.00026 0.00674 D2 3.11791 0.00004 0.00519 -0.00375 0.00143 3.11934 D3 -0.00499 0.00002 0.00094 -0.00086 0.00007 -0.00492 D4 3.13100 0.00000 0.00072 -0.00084 -0.00012 3.13088 D5 -2.79105 -0.00021 0.01040 -0.01025 0.00015 -2.79090 D6 -0.71311 0.00003 0.01301 -0.01289 0.00012 -0.71299 D7 1.40903 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3.14139 D98 -0.00148 -0.00003 -0.00116 0.00065 -0.00051 -0.00199 D99 -0.00209 0.00002 0.00086 -0.00057 0.00029 -0.00180 D100 3.13866 -0.00003 -0.00002 -0.00064 -0.00066 3.13800 D101 -3.13608 0.00000 0.00120 -0.00122 -0.00002 -3.13610 D102 0.01345 0.00001 0.00257 -0.00251 0.00006 0.01351 D103 0.00522 0.00000 0.00043 -0.00040 0.00003 0.00525 D104 -3.12843 0.00001 0.00180 -0.00170 0.00010 -3.12833 D105 3.13731 -0.00001 -0.00147 0.00143 -0.00004 3.13727 D106 -0.00227 -0.00000 -0.00163 0.00160 -0.00003 -0.00231 D107 -0.00400 -0.00000 -0.00072 0.00064 -0.00008 -0.00408 D108 3.13961 -0.00000 -0.00088 0.00080 -0.00008 3.13953 D109 -0.00290 0.00000 0.00020 -0.00016 0.00004 -0.00286 D110 -3.14048 0.00000 0.00047 -0.00041 0.00006 -3.14043 D111 3.13088 -0.00000 -0.00116 0.00112 -0.00004 3.13085 D112 -0.00670 -0.00000 -0.00089 0.00088 -0.00002 -0.00672 D113 0.00048 0.00000 0.00038 -0.00031 0.00007 0.00055 D114 -3.13962 0.00000 0.00016 -0.00018 -0.00003 -3.13965 D115 3.14003 0.00000 0.00053 -0.00046 0.00007 3.14010 D116 -0.00007 -0.00000 0.00031 -0.00034 -0.00003 -0.00010 D117 -0.00072 -0.00000 -0.00054 0.00049 -0.00005 -0.00077 D118 -3.14075 -0.00000 -0.00035 0.00040 0.00005 -3.14070 D119 3.13688 -0.00000 -0.00079 0.00073 -0.00007 3.13681 D120 -0.00315 -0.00000 -0.00060 0.00063 0.00003 -0.00313 D121 0.00192 0.00000 0.00025 -0.00026 -0.00001 0.00192 D122 -3.14123 -0.00000 0.00006 -0.00016 -0.00010 -3.14133 D123 -3.14116 0.00000 0.00048 -0.00039 0.00009 -3.14107 D124 -0.00113 0.00000 0.00029 -0.00029 -0.00000 -0.00113 Item Value Threshold Converged? Maximum Force 0.000667 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.114553 0.000006 NO RMS Displacement 0.014919 0.000004 NO Predicted change in Energy=-3.299455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748681 -1.713720 2.571474 2 9 0 -3.562090 -1.117173 1.745565 3 9 0 -7.017956 -1.104666 -1.408391 4 8 0 -0.872922 0.262846 -1.277248 5 7 0 -2.117220 2.042382 0.701175 6 7 0 1.548079 -1.021444 0.236999 7 7 0 -1.814848 2.735931 -0.418407 8 7 0 -3.485521 3.752640 0.705107 9 7 0 8.649424 0.967069 -1.653160 10 6 0 -1.556996 -0.217714 -0.147471 11 6 0 -0.887719 -1.568287 0.262320 12 6 0 -1.420291 0.807881 1.003027 13 6 0 -3.037505 -0.460978 -0.473283 14 6 0 -0.804278 -2.531203 -0.925373 15 6 0 0.476268 -1.386125 0.873438 16 6 0 -3.966319 -0.894426 0.474258 17 6 0 -3.524137 -0.257986 -1.767253 18 6 0 2.649875 -0.972212 1.062300 19 6 0 -5.304180 -1.117843 0.192494 20 6 0 -4.858522 -0.468458 -2.101627 21 6 0 -3.115410 2.658972 1.353356 22 6 0 2.401605 -1.315314 2.369065 23 6 0 -5.727709 -0.895540 -1.109554 24 6 0 3.945456 -0.565742 0.498689 25 6 0 -2.664963 3.749564 -0.371439 26 6 0 5.128134 -0.617997 1.252780 27 6 0 4.010410 -0.111951 -0.827483 28 6 0 6.338137 -0.224445 0.705547 29 6 0 5.215350 0.283228 -1.386571 30 6 0 6.388825 0.230200 -0.620994 31 6 0 7.634726 0.636186 -1.190210 32 1 0 -1.531493 -2.008368 1.029822 33 1 0 -0.360530 1.035334 1.143644 34 1 0 -1.829653 0.418610 1.934894 35 1 0 -0.149089 -2.125300 -1.697599 36 1 0 -1.794793 -2.699228 -1.355620 37 1 0 -0.403791 -3.494270 -0.598258 38 1 0 -1.055670 1.220767 -1.339789 39 1 0 -2.821941 0.067657 -2.526274 40 1 0 -5.987240 -1.452845 0.963890 41 1 0 -5.222613 -0.307616 -3.110087 42 1 0 -3.526469 2.287828 2.281786 43 1 0 3.083699 -1.349686 3.206601 44 1 0 -2.684270 4.509033 -1.141029 45 1 0 5.110660 -0.976095 2.276673 46 1 0 3.098103 -0.072850 -1.411838 47 1 0 7.246176 -0.270023 1.297178 48 1 0 5.254124 0.634192 -2.412349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429531 0.000000 3 F 8.748196 4.678740 0.000000 4 O 4.620505 4.274749 6.296724 0.000000 5 N 5.081310 3.627836 6.194465 2.937547 0.000000 6 N 2.562822 5.329049 8.723026 3.131068 4.799677 7 N 5.942261 4.752057 6.542369 2.782262 1.351259 8 N 7.161905 4.980311 6.366977 4.788952 2.190261 9 N 9.351785 12.845874 15.805657 9.555747 11.073383 10 C 3.866115 2.900520 5.674389 1.405451 2.478323 11 C 2.833928 3.091242 6.370716 2.392391 3.839426 12 C 3.677355 2.973970 6.388006 2.407557 1.449420 13 C 5.017481 2.372566 4.139173 2.419855 2.914290 14 C 3.912530 4.091322 6.393600 2.816956 5.028634 15 C 1.750672 4.140202 7.838964 3.027353 4.302385 16 C 5.225015 1.352493 3.591804 3.738470 3.477859 17 C 6.261045 3.616564 3.612813 2.745963 3.655714 18 C 2.538105 6.251110 9.979419 4.405558 5.651848 19 C 6.530831 2.333861 2.345215 4.868521 4.516912 20 C 7.404680 4.111259 2.355523 4.135144 4.655615 21 C 5.961162 3.822646 6.084577 4.205977 1.342351 22 C 1.712265 5.999472 10.150944 5.148660 5.871606 23 C 7.494199 3.590366 1.340811 4.993890 4.994573 24 C 3.979153 7.630336 11.141086 5.201661 6.602981 25 C 7.082456 5.382534 6.602073 4.023568 2.089256 26 C 4.703102 8.718487 12.443721 6.571879 7.738026 27 C 4.975685 8.060633 11.088182 4.918301 6.672765 28 C 6.077963 9.994653 13.550968 7.494551 8.753947 29 C 6.293254 9.424163 12.311803 6.089287 7.824314 30 C 6.766232 10.316817 13.496060 7.291412 8.796870 31 C 8.190845 11.707337 14.757346 8.516280 10.032706 32 H 2.768158 2.330202 6.071478 3.303741 4.106052 33 H 3.290341 3.904559 7.444045 2.592296 2.072652 34 H 3.405858 2.322889 6.357391 3.355213 2.059465 35 H 4.381823 4.951795 6.950300 2.530588 5.195886 36 H 4.781480 3.904303 5.461396 3.103204 5.178535 37 H 3.813889 4.595535 7.079103 3.846691 5.939603 38 H 5.211993 4.611672 6.400094 0.977200 2.442841 39 H 6.473768 4.494469 4.497838 2.323110 3.848714 40 H 6.930008 2.570028 2.609851 5.841450 5.221368 41 H 8.361436 5.195197 2.598907 4.754423 5.449007 42 H 5.862868 3.447149 6.108756 4.879404 2.131797 43 H 2.447082 6.808465 11.108628 6.193545 6.695733 44 H 8.018135 6.384136 7.096896 4.618403 3.130436 45 H 4.433718 8.690142 12.676733 7.068846 7.989721 46 H 4.907037 7.444325 10.168545 3.987461 6.011541 47 H 6.776837 10.850683 14.542427 8.534129 9.663106 48 H 7.116895 9.903593 12.435252 6.242359 8.124884 6 7 8 9 10 6 N 0.000000 7 N 5.084948 0.000000 8 N 6.953281 2.255466 0.000000 9 N 7.612883 10.684309 12.671926 0.000000 10 C 3.230369 2.977233 4.495532 10.384691 0.000000 11 C 2.496555 4.455250 5.937752 10.052571 1.562020 12 C 3.569937 2.427659 3.609091 10.415365 1.547313 13 C 4.673992 3.423176 4.398170 11.832824 1.535330 14 C 3.027220 5.387112 7.023832 10.106436 2.554202 15 C 1.298779 4.889726 6.490840 8.872525 2.557655 16 C 5.520961 4.313372 4.677572 12.928574 2.578628 17 C 5.507020 3.701972 4.711601 12.235578 2.548521 18 C 1.377497 5.989705 7.752090 6.865065 4.441911 19 C 6.853081 5.234522 5.224165 14.228716 3.868746 20 C 6.842478 4.729196 5.251719 13.591411 3.844694 21 C 6.044819 2.199210 1.324129 12.260219 3.599507 22 C 2.315290 6.477735 7.944253 7.773211 4.817488 23 C 7.400415 5.382913 5.470464 14.507473 4.333578 24 C 2.454295 6.702478 8.597119 5.395116 5.551182 25 C 6.393937 1.323765 1.353616 11.721793 4.125172 26 C 3.743177 7.889658 9.674578 4.832846 6.841922 27 C 2.832556 6.497030 8.571631 4.833889 5.609778 28 C 4.878463 8.746328 10.598181 3.510734 7.941083 29 C 4.217467 7.508447 9.597765 3.511634 6.902969 30 C 5.073025 8.580208 10.567347 2.592036 7.972510 31 C 6.467762 9.710770 11.703179 1.163365 9.290006 32 H 3.329617 4.968505 6.092034 10.940872 2.143155 33 H 2.948750 2.728933 4.164329 9.434301 2.160703 34 H 4.045451 3.302760 3.920463 11.089905 2.194423 35 H 2.800277 5.295532 7.173211 9.326229 2.832664 36 H 4.065241 5.515408 6.980813 11.073027 2.770213 37 H 3.259190 6.390527 7.982075 10.147762 3.502701 38 H 3.780645 1.928995 4.061546 9.713465 1.934471 39 H 5.283833 3.546411 4.945833 11.539648 2.709285 40 H 7.582579 6.071692 5.781231 15.064423 4.731568 41 H 7.586488 5.302941 5.835998 14.006458 4.714014 42 H 6.394018 3.228233 2.152503 12.863925 4.007225 43 H 3.359227 7.336804 8.685956 7.743508 5.836711 44 H 7.099149 2.102848 2.149966 11.885302 4.959843 45 H 4.105400 8.306940 9.936049 5.634032 7.135072 46 H 2.453787 5.745715 7.903160 5.653037 4.825926 47 H 5.844392 9.699543 11.476135 3.493422 8.921075 48 H 4.847158 7.639599 9.789006 3.495030 7.228193 11 12 13 14 15 11 C 0.000000 12 C 2.545280 0.000000 13 C 2.527612 2.530785 0.000000 14 C 1.531269 3.904828 3.078558 0.000000 15 C 1.505691 2.902997 3.875068 2.487312 0.000000 16 C 3.158605 3.108006 1.395854 3.825769 4.487503 17 C 3.575857 3.638226 1.397274 3.643338 4.924346 18 C 3.675573 4.442803 5.913177 4.279306 2.220712 19 C 4.439922 4.410212 2.452050 4.847302 5.826597 20 C 4.750279 4.805138 2.442880 4.698446 6.176820 21 C 4.901293 2.534304 3.616181 6.121425 5.430771 22 C 3.914335 4.580491 6.196187 4.754933 2.439024 23 C 5.075444 5.091020 2.798372 5.191290 6.531635 24 C 4.941715 5.561694 7.051060 5.333944 3.584513 25 C 5.642675 3.477336 4.228218 6.573966 6.147548 26 C 6.170458 6.706518 8.347551 6.602895 4.730093 27 C 5.224964 5.804254 7.065435 5.389209 4.123931 28 C 7.363107 7.832458 9.452420 7.680828 5.978227 29 C 6.587442 7.072282 8.336519 6.661054 5.509381 30 C 7.547376 7.997090 9.452790 7.710948 6.309054 31 C 8.921974 9.318429 10.752407 9.017720 7.719580 32 H 1.094155 2.818571 2.630934 2.150578 2.107782 33 H 2.798839 1.092978 3.466929 4.147038 2.576180 34 H 2.762698 1.089718 2.834061 4.234846 3.114647 35 H 2.167285 4.184840 3.551318 1.091037 2.747305 36 H 2.172450 4.243027 2.707879 1.092916 3.442478 37 H 2.164300 4.701690 4.019070 1.093111 2.717475 38 H 3.220835 2.406701 2.739848 3.783149 3.747144 39 H 3.767463 3.868917 2.130890 3.658951 4.954765 40 H 5.148848 5.096021 3.427857 5.620967 6.464485 41 H 5.635045 5.711365 3.427966 5.407310 7.036255 42 H 5.090272 2.874275 3.922426 6.396816 5.612778 43 H 4.948609 5.458640 7.197255 5.795304 3.499096 44 H 6.490824 4.460174 5.027094 7.290117 6.985697 45 H 6.355223 6.888982 8.615114 6.903473 4.859505 46 H 4.574485 5.198379 6.219101 4.637750 3.717687 47 H 8.301606 8.738195 10.436718 8.652310 6.874365 48 H 7.051737 7.499519 8.585481 6.995359 6.140520 16 17 18 19 20 16 C 0.000000 17 C 2.371699 0.000000 18 C 6.642730 6.828976 0.000000 19 C 1.385344 2.783615 8.002797 0.000000 20 C 2.759105 1.391649 8.163346 2.425552 0.000000 21 C 3.758124 4.291142 6.819730 4.516929 4.975557 22 C 6.657168 7.303525 1.373678 8.009717 8.568179 23 C 2.368746 2.386372 8.654868 1.387128 1.386396 24 C 7.918637 7.811788 1.470172 9.271156 9.180476 25 C 4.896466 4.329773 7.252467 5.565531 5.059344 26 C 9.131899 9.171260 2.510681 10.497963 10.536020 27 C 8.120037 7.594332 2.482414 9.424105 8.967078 28 C 10.328803 10.167611 3.780173 11.687811 11.545776 29 C 9.442066 8.764500 3.762281 10.729257 10.127154 30 C 10.473460 9.990948 4.273057 11.798531 11.365879 31 C 11.819369 11.209494 5.701709 13.130262 12.575062 32 H 2.734574 3.854620 4.307959 3.965769 4.821454 33 H 4.144124 4.489366 3.619309 5.475448 5.746748 34 H 2.902217 4.127342 4.770951 4.179592 5.123909 35 H 4.561059 3.857805 4.096444 5.582328 5.008705 36 H 3.364712 3.019889 5.346400 4.148883 3.862551 37 H 4.538841 4.645066 4.294543 5.503317 5.591090 38 H 4.029477 2.909083 4.930542 5.085944 4.230315 39 H 3.352372 1.084082 6.625704 3.867637 2.148350 40 H 2.153066 3.867002 8.651037 1.083443 3.411805 41 H 3.843196 2.165753 8.934571 3.401494 1.084170 42 H 3.686104 4.782875 7.089586 4.373099 5.346568 43 H 7.574675 8.342333 2.220071 8.916002 9.593368 44 H 5.783613 4.880780 7.959385 6.348539 5.515935 45 H 9.254562 9.561838 2.744118 10.622278 10.900083 46 H 7.357881 6.634355 2.670415 8.617671 7.996262 47 H 11.259978 11.197791 4.655558 12.627373 12.574377 48 H 9.781909 8.847033 4.629885 11.015108 10.177327 21 22 23 24 25 21 C 0.000000 22 C 6.874886 0.000000 23 C 5.052186 8.852273 0.000000 24 C 7.809293 2.538433 9.811490 0.000000 25 C 2.089787 7.670297 5.612683 7.942080 0.000000 26 C 8.871564 3.027591 11.113370 1.403607 9.079980 27 C 7.950558 3.775480 9.773665 1.403167 7.725275 28 C 9.904710 4.410620 12.220049 2.425736 9.899922 29 C 9.085864 4.957550 11.009849 2.426435 8.668640 30 C 10.006371 5.217949 12.178521 2.803081 9.716958 31 C 11.230619 6.622866 13.450181 4.231752 10.791066 32 H 4.939386 4.212262 4.839788 5.688606 6.033413 33 H 3.204612 3.828392 6.132845 4.639066 3.869488 34 H 2.647750 4.593314 5.117665 6.031875 4.136686 35 H 6.402862 4.868252 5.742744 4.901143 6.527048 36 H 6.147591 5.779121 4.333782 6.398491 6.581240 37 H 7.001718 4.628510 5.946337 5.356820 7.591935 38 H 3.682932 5.669219 5.134171 5.619864 3.149975 39 H 4.674672 7.291253 3.373178 7.439708 4.269004 40 H 5.030520 8.506829 2.162664 9.983076 6.315511 41 H 5.758756 9.442735 2.145439 9.856134 5.522904 42 H 1.081065 6.937745 5.145918 8.194630 3.149360 43 H 7.611359 1.080694 9.822237 2.947877 8.476546 44 H 3.135373 8.491754 6.202655 8.508542 1.081405 45 H 9.040710 2.731774 11.355319 2.165021 9.476532 46 H 7.329181 4.040303 8.869225 2.147339 6.993298 47 H 10.767758 5.070645 13.210046 3.408781 10.824603 48 H 9.398370 5.899098 11.164139 3.409780 8.751160 26 27 28 29 30 26 C 0.000000 27 C 2.415137 0.000000 28 C 1.385082 2.789471 0.000000 29 C 2.790338 1.385867 2.428032 0.000000 30 C 2.412428 2.411755 1.403205 1.402128 0.000000 31 C 3.718088 3.718461 2.452697 2.452859 1.428671 32 H 6.806870 6.144808 8.075804 7.523979 8.394511 33 H 5.733310 4.930184 6.830162 6.169124 7.022534 34 H 7.067576 6.482172 8.284781 7.789899 8.608800 35 H 6.231034 4.702351 7.174431 5.888544 7.032196 36 H 7.685193 6.377563 8.747429 7.618275 8.723120 37 H 6.503960 5.565770 7.605607 6.816574 7.746730 38 H 6.952834 5.263436 7.806434 6.340888 7.544428 39 H 8.829216 7.042667 9.717871 8.120557 9.407163 40 H 11.150424 10.244999 12.389133 11.577419 12.590134 41 H 11.236944 9.513005 12.174437 10.595786 11.887401 42 H 9.187210 8.498884 10.300801 9.689926 10.534373 43 H 2.921044 4.320256 4.255914 5.320486 5.298149 44 H 9.646264 8.140672 10.354684 8.962239 10.044894 45 H 1.084849 3.404861 2.130754 3.875075 3.389001 46 H 3.393877 1.084114 3.873515 2.147129 3.397958 47 H 2.146895 3.874191 1.084730 3.410696 2.159782 48 H 3.875180 2.148338 3.410809 1.084850 2.158636 31 32 33 34 35 31 C 0.000000 32 H 9.794988 0.000000 33 H 8.338484 3.263163 0.000000 34 H 9.969357 2.607351 1.778973 0.000000 35 H 8.274723 3.059990 4.255230 4.742445 0.000000 36 H 10.003409 2.497388 4.717031 4.533168 1.776143 37 H 9.056977 2.475936 4.853185 4.874481 1.774120 38 H 8.711320 4.033457 2.585546 3.459199 3.485123 39 H 10.556997 4.315200 4.523631 4.583647 3.555263 40 H 13.948554 4.490728 6.154933 4.661622 6.451335 41 H 13.034104 5.801360 6.598302 6.123024 5.571332 42 H 11.804870 4.899454 3.589886 2.548234 6.835050 43 H 6.632306 5.145116 4.669777 5.374488 5.924835 44 H 11.021935 6.965488 4.762992 5.188761 7.123994 45 H 4.581445 6.836550 5.938309 7.087309 6.691822 46 H 4.597042 5.580421 4.440800 5.977033 3.852074 47 H 2.675684 8.952139 7.719424 9.124229 8.191501 48 H 2.675985 8.054580 6.658104 8.314138 6.109040 36 37 38 39 40 36 H 0.000000 37 H 1.772167 0.000000 38 H 3.989099 4.817301 0.000000 39 H 3.175077 4.717204 2.420149 0.000000 40 H 4.950778 6.146757 6.064282 4.950988 0.000000 41 H 4.532980 6.299610 4.778423 2.498978 4.300406 42 H 6.410939 7.174847 4.512126 5.342561 4.667427 43 H 6.814308 5.589166 6.664177 8.351723 9.344641 44 H 7.266103 8.339547 3.674852 4.654426 7.133322 45 H 7.990496 6.709367 7.478544 9.331874 11.185440 46 H 5.553509 4.962993 4.351145 6.025664 9.491677 47 H 9.730236 8.515306 8.837233 10.774961 13.290351 48 H 7.868646 7.235132 6.427126 8.096713 11.921534 41 42 43 44 45 41 H 0.000000 42 H 6.219769 0.000000 43 H 10.487195 7.601388 0.000000 44 H 5.789688 4.166380 9.300319 0.000000 45 H 11.672214 9.233267 2.261174 10.125623 0.000000 46 H 8.495498 7.943590 4.791711 7.382603 4.297831 47 H 13.224828 11.115841 4.705080 11.287071 2.453237 48 H 10.542099 10.092980 6.341854 8.924615 4.959893 46 47 48 46 H 0.000000 47 H 4.958241 0.000000 48 H 2.479789 4.306561 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): 0.2750501 0.0624969 0.0594764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.6191602391 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000709 -0.001338 -0.000225 Rot= 1.000000 -0.000011 0.000082 0.000001 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2350 2264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2898 1269. Error on total polarization charges = 0.00932 SCF Done: E(RAPF) = -1794.20698921 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0073 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 -0.000142567 0.000012205 -0.000086700 2 9 0.000143930 0.000113718 0.000087892 3 9 0.000142842 0.000033112 0.000058008 4 8 0.000055732 0.000449207 0.000045712 5 7 -0.000080206 -0.000220872 -0.000035483 6 7 -0.000035316 -0.000095482 0.000209673 7 7 -0.000001012 0.000043177 0.000229771 8 7 0.000293714 -0.000358036 -0.000155873 9 7 -0.000204056 -0.000064872 0.000088773 10 6 0.000068255 -0.000101576 0.000104136 11 6 0.000054661 -0.000041587 -0.000147188 12 6 -0.000245563 0.000138869 -0.000078398 13 6 0.000042875 -0.000046446 -0.000179048 14 6 -0.000016186 0.000041076 -0.000041923 15 6 0.000165536 -0.000084259 0.000007721 16 6 -0.000003030 -0.000030406 -0.000018245 17 6 0.000060511 -0.000001398 0.000085732 18 6 -0.000069744 0.000144628 -0.000061936 19 6 0.000050152 0.000030568 -0.000043244 20 6 -0.000018053 -0.000046823 0.000083840 21 6 0.000142785 0.000206722 0.000142122 22 6 0.000108683 -0.000041432 0.000017168 23 6 -0.000188584 -0.000017207 -0.000133476 24 6 0.000107675 -0.000006965 -0.000036949 25 6 -0.000113770 0.000266998 -0.000241245 26 6 -0.000040623 0.000084389 -0.000187504 27 6 -0.000052127 -0.000045563 0.000059579 28 6 -0.000209490 -0.000010162 -0.000096101 29 6 0.000063751 -0.000072966 0.000268306 30 6 0.000006560 0.000007589 -0.000029806 31 6 0.000343021 0.000112667 -0.000134018 32 1 0.000037189 -0.000069122 0.000050938 33 1 0.000011791 -0.000077645 -0.000008215 34 1 -0.000141987 -0.000107735 0.000107721 35 1 -0.000037011 0.000046981 0.000103514 36 1 -0.000098180 0.000034393 -0.000027732 37 1 -0.000008517 -0.000025052 0.000014661 38 1 -0.000185358 -0.000167815 -0.000087920 39 1 0.000058758 -0.000012314 0.000029939 40 1 0.000005896 0.000000576 -0.000024104 41 1 -0.000013232 -0.000002341 0.000033012 42 1 -0.000058183 -0.000034150 0.000041374 43 1 0.000013739 -0.000009785 -0.000046144 44 1 -0.000009202 0.000049001 -0.000012409 45 1 -0.000024490 -0.000029021 0.000062425 46 1 -0.000075180 -0.000027834 0.000036482 47 1 0.000048762 0.000022478 -0.000049671 48 1 0.000044850 0.000010512 -0.000005167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449207 RMS 0.000113784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317297 RMS 0.000091042 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= -1.29D-05 DEPred=-3.30D-05 R= 3.91D-01 Trust test= 3.91D-01 RLast= 6.64D-02 DXMaxT set to 3.50D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00312 0.00366 0.00683 0.00711 0.00910 Eigenvalues --- 0.00937 0.01151 0.01243 0.01483 0.01671 Eigenvalues --- 0.01692 0.01694 0.01710 0.01784 0.01822 Eigenvalues --- 0.01969 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02336 0.02395 0.02489 Eigenvalues --- 0.02536 0.02559 0.02910 0.03782 0.04791 Eigenvalues --- 0.04836 0.05113 0.05511 0.05597 0.05671 Eigenvalues --- 0.05836 0.06615 0.07420 0.09315 0.12804 Eigenvalues --- 0.14704 0.15883 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16096 0.16879 Eigenvalues --- 0.17137 0.18516 0.18980 0.21932 0.22315 Eigenvalues --- 0.22616 0.22957 0.23219 0.23519 0.23650 Eigenvalues --- 0.24025 0.24199 0.24692 0.24841 0.24893 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25128 Eigenvalues --- 0.26149 0.27304 0.27683 0.29153 0.29350 Eigenvalues --- 0.29712 0.31542 0.32212 0.33212 0.34289 Eigenvalues --- 0.34438 0.34444 0.34531 0.34793 0.34994 Eigenvalues --- 0.35334 0.35382 0.35402 0.35438 0.35487 Eigenvalues --- 0.35497 0.35597 0.35718 0.35833 0.35929 Eigenvalues --- 0.35935 0.39657 0.40958 0.41552 0.42289 Eigenvalues --- 0.42797 0.42938 0.44499 0.44896 0.45401 Eigenvalues --- 0.46353 0.46605 0.47115 0.47402 0.47520 Eigenvalues --- 0.47881 0.47995 0.48065 0.48785 0.51884 Eigenvalues --- 0.52769 0.53025 0.54900 0.56307 0.58751 Eigenvalues --- 0.61119 0.64702 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.20148868D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41795 0.37919 0.13512 0.06567 0.00207 Iteration 1 RMS(Cart)= 0.01258942 RMS(Int)= 0.00003182 Iteration 2 RMS(Cart)= 0.00006820 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30829 -0.00008 0.00039 -0.00069 -0.00030 3.30799 R2 3.23571 0.00016 0.00008 0.00033 0.00041 3.23612 R3 2.55584 0.00011 0.00012 0.00007 0.00018 2.55602 R4 2.53377 -0.00016 -0.00020 -0.00001 -0.00021 2.53355 R5 2.65592 0.00007 0.00012 -0.00028 -0.00016 2.65576 R6 1.84664 -0.00013 -0.00007 0.00007 0.00001 1.84665 R7 2.55351 0.00010 0.00045 -0.00058 -0.00013 2.55338 R8 2.73901 -0.00011 -0.00026 0.00041 0.00015 2.73916 R9 2.53667 -0.00010 -0.00010 0.00016 0.00006 2.53674 R10 2.45434 -0.00018 -0.00006 -0.00022 -0.00028 2.45405 R11 2.60309 -0.00014 0.00036 -0.00084 -0.00048 2.60261 R12 2.50155 -0.00001 -0.00015 0.00029 0.00014 2.50170 R13 2.50224 -0.00003 0.00028 -0.00063 -0.00035 2.50189 R14 2.55796 -0.00011 0.00027 -0.00073 -0.00046 2.55750 R15 2.19844 -0.00023 0.00005 -0.00024 -0.00019 2.19825 R16 2.95179 0.00008 0.00111 -0.00153 -0.00042 2.95137 R17 2.92400 -0.00011 0.00029 -0.00043 -0.00014 2.92385 R18 2.90135 -0.00027 0.00022 -0.00099 -0.00077 2.90058 R19 2.89368 -0.00011 0.00025 -0.00073 -0.00048 2.89320 R20 2.84534 0.00005 0.00023 -0.00031 -0.00008 2.84526 R21 2.06765 0.00004 -0.00025 0.00061 0.00036 2.06801 R22 2.06543 -0.00001 -0.00007 0.00009 0.00002 2.06545 R23 2.05927 0.00018 -0.00004 0.00036 0.00032 2.05959 R24 2.63778 -0.00016 -0.00009 -0.00011 -0.00019 2.63759 R25 2.64047 -0.00019 0.00029 -0.00078 -0.00049 2.63998 R26 2.06176 -0.00008 -0.00003 -0.00013 -0.00016 2.06160 R27 2.06531 0.00009 -0.00003 0.00026 0.00022 2.06554 R28 2.06568 0.00003 -0.00006 0.00015 0.00009 2.06577 R29 2.61792 -0.00002 -0.00012 0.00015 0.00003 2.61795 R30 2.62984 0.00004 -0.00010 0.00020 0.00010 2.62993 R31 2.04862 0.00001 -0.00002 0.00009 0.00006 2.04868 R32 2.59588 -0.00001 -0.00018 0.00028 0.00010 2.59598 R33 2.77822 0.00001 0.00015 -0.00023 -0.00009 2.77814 R34 2.62129 0.00002 0.00017 -0.00023 -0.00006 2.62123 R35 2.04741 -0.00002 0.00006 -0.00015 -0.00009 2.04732 R36 2.61991 -0.00004 0.00015 -0.00029 -0.00013 2.61977 R37 2.04878 -0.00003 0.00010 -0.00021 -0.00012 2.04867 R38 2.04292 0.00007 0.00004 0.00007 0.00011 2.04303 R39 2.04222 -0.00003 0.00011 -0.00024 -0.00013 2.04208 R40 2.65243 -0.00014 0.00009 -0.00043 -0.00034 2.65209 R41 2.65160 -0.00017 0.00051 -0.00114 -0.00063 2.65097 R42 2.04356 0.00005 0.00012 -0.00011 0.00000 2.04356 R43 2.61743 -0.00001 -0.00015 0.00023 0.00008 2.61751 R44 2.05007 0.00007 -0.00001 0.00019 0.00018 2.05024 R45 2.61891 0.00007 -0.00024 0.00050 0.00026 2.61917 R46 2.04868 0.00004 -0.00013 0.00031 0.00019 2.04886 R47 2.65167 -0.00012 0.00031 -0.00075 -0.00044 2.65123 R48 2.04984 0.00001 0.00004 -0.00003 0.00001 2.04985 R49 2.64964 -0.00012 0.00015 -0.00047 -0.00031 2.64933 R50 2.05007 0.00001 0.00009 -0.00012 -0.00003 2.05004 R51 2.69980 0.00015 -0.00023 0.00069 0.00046 2.70026 A1 1.56281 -0.00002 0.00022 -0.00045 -0.00023 1.56258 A2 1.87088 -0.00007 0.00059 -0.00072 -0.00013 1.87075 A3 2.09683 -0.00022 -0.00020 0.00037 0.00018 2.09701 A4 1.91048 -0.00006 0.00003 -0.00052 -0.00049 1.90999 A5 2.27522 0.00027 0.00017 0.00021 0.00038 2.27560 A6 1.95683 0.00014 0.00029 -0.00010 0.00018 1.95702 A7 1.79252 0.00019 0.00096 -0.00080 0.00017 1.79269 A8 1.79060 0.00032 0.00150 -0.00163 -0.00013 1.79047 A9 1.87337 0.00008 0.00091 -0.00103 -0.00012 1.87326 A10 1.90505 -0.00010 0.00036 -0.00034 0.00002 1.90507 A11 1.93151 0.00002 -0.00041 0.00040 -0.00002 1.93149 A12 1.91790 0.00020 -0.00004 0.00125 0.00121 1.91911 A13 1.90906 -0.00015 -0.00034 -0.00071 -0.00105 1.90801 A14 1.92624 -0.00004 -0.00044 0.00041 -0.00004 1.92620 A15 1.94290 -0.00025 0.00011 -0.00147 -0.00136 1.94154 A16 1.97145 0.00011 0.00059 -0.00033 0.00026 1.97171 A17 1.85427 0.00009 -0.00030 0.00096 0.00066 1.85493 A18 1.91933 0.00010 0.00014 -0.00002 0.00012 1.91945 A19 1.89991 0.00001 -0.00036 0.00039 0.00003 1.89994 A20 1.87230 -0.00006 -0.00026 0.00062 0.00036 1.87267 A21 1.94680 -0.00010 0.00002 0.00039 0.00041 1.94722 A22 1.89206 -0.00005 -0.00055 0.00055 0.00000 1.89206 A23 1.87729 0.00016 0.00042 -0.00014 0.00028 1.87757 A24 1.89575 -0.00003 0.00000 -0.00073 -0.00072 1.89503 A25 1.94537 -0.00001 0.00003 -0.00022 -0.00019 1.94518 A26 1.90558 0.00002 0.00005 0.00017 0.00022 1.90580 A27 2.14933 -0.00030 -0.00006 -0.00043 -0.00048 2.14885 A28 2.10521 0.00017 0.00011 0.00005 0.00016 2.10537 A29 2.02863 0.00013 -0.00005 0.00037 0.00032 2.02895 A30 1.92597 -0.00012 0.00002 -0.00088 -0.00086 1.92511 A31 1.93118 -0.00004 0.00003 -0.00026 -0.00023 1.93095 A32 1.91972 0.00003 -0.00005 0.00034 0.00029 1.92000 A33 1.89950 0.00006 0.00002 0.00014 0.00016 1.89966 A34 1.89607 0.00006 0.00008 0.00024 0.00032 1.89639 A35 1.89062 0.00003 -0.00010 0.00046 0.00036 1.89098 A36 1.98169 -0.00002 -0.00040 0.00059 0.00019 1.98188 A37 2.10830 0.00012 0.00026 -0.00002 0.00023 2.10853 A38 2.19279 -0.00010 0.00011 -0.00047 -0.00036 2.19244 A39 2.08328 -0.00016 -0.00009 -0.00021 -0.00030 2.08298 A40 2.04121 0.00020 -0.00002 0.00052 0.00049 2.04170 A41 2.15870 -0.00004 0.00011 -0.00030 -0.00020 2.15850 A42 2.13469 -0.00007 -0.00000 -0.00021 -0.00021 2.13447 A43 2.05606 -0.00003 -0.00013 -0.00018 -0.00031 2.05574 A44 2.09241 0.00010 0.00013 0.00039 0.00052 2.09294 A45 2.00034 -0.00005 -0.00003 -0.00012 -0.00015 2.00020 A46 2.07723 -0.00009 0.00039 -0.00099 -0.00060 2.07664 A47 2.20560 0.00014 -0.00036 0.00110 0.00075 2.20634 A48 2.04871 0.00000 -0.00002 0.00010 0.00009 2.04880 A49 2.11052 0.00001 0.00003 0.00001 0.00004 2.11056 A50 2.12395 -0.00001 -0.00002 -0.00011 -0.00013 2.12382 A51 2.06667 0.00002 -0.00000 0.00016 0.00016 2.06683 A52 2.12124 0.00001 0.00009 -0.00005 0.00005 2.12128 A53 2.09528 -0.00003 -0.00009 -0.00011 -0.00020 2.09508 A54 1.92771 -0.00014 -0.00095 0.00139 0.00044 1.92815 A55 2.14398 0.00008 0.00014 -0.00008 0.00006 2.14404 A56 2.21146 0.00005 0.00081 -0.00129 -0.00048 2.21097 A57 1.92308 -0.00005 -0.00008 0.00008 0.00001 1.92308 A58 2.10630 0.00006 0.00021 -0.00010 0.00010 2.10640 A59 2.25379 -0.00001 -0.00013 0.00002 -0.00011 2.25368 A60 2.06920 -0.00001 0.00007 -0.00011 -0.00004 2.06916 A61 2.08502 0.00005 -0.00003 0.00023 0.00020 2.08521 A62 2.12896 -0.00004 -0.00004 -0.00012 -0.00016 2.12881 A63 2.12502 0.00013 -0.00052 0.00131 0.00078 2.12580 A64 2.08580 -0.00010 0.00030 -0.00086 -0.00056 2.08524 A65 2.07237 -0.00003 0.00022 -0.00045 -0.00023 2.07215 A66 2.00342 -0.00031 -0.00155 0.00157 0.00002 2.00344 A67 2.12231 0.00018 0.00065 -0.00046 0.00019 2.12250 A68 2.15744 0.00014 0.00090 -0.00111 -0.00021 2.15723 A69 2.10976 0.00003 -0.00014 0.00029 0.00015 2.10992 A70 2.10108 -0.00004 0.00006 -0.00029 -0.00023 2.10086 A71 2.07231 0.00001 0.00007 0.00000 0.00008 2.07239 A72 2.11035 -0.00004 -0.00005 -0.00010 -0.00015 2.11020 A73 2.07390 -0.00006 0.00013 -0.00062 -0.00050 2.07340 A74 2.09893 0.00010 -0.00008 0.00072 0.00065 2.09958 A75 2.09108 0.00008 -0.00015 0.00054 0.00039 2.09146 A76 2.09887 0.00003 -0.00012 0.00048 0.00036 2.09923 A77 2.09323 -0.00011 0.00027 -0.00102 -0.00074 2.09249 A78 2.09048 0.00012 -0.00026 0.00090 0.00064 2.09112 A79 2.09992 -0.00001 0.00002 0.00001 0.00003 2.09995 A80 2.09278 -0.00011 0.00024 -0.00091 -0.00067 2.09211 A81 2.09232 -0.00016 0.00038 -0.00119 -0.00081 2.09151 A82 2.09466 0.00006 -0.00020 0.00052 0.00032 2.09498 A83 2.09620 0.00010 -0.00018 0.00067 0.00049 2.09669 A84 3.14117 0.00001 0.00015 -0.00033 -0.00018 3.14098 A85 3.14114 0.00000 0.00009 -0.00021 -0.00012 3.14102 D1 0.00674 -0.00000 0.00006 -0.00051 -0.00045 0.00629 D2 3.11934 0.00002 -0.00122 0.00301 0.00179 3.12113 D3 -0.00492 0.00002 0.00028 0.00040 0.00069 -0.00423 D4 3.13088 0.00001 0.00028 0.00001 0.00030 3.13118 D5 -2.79090 -0.00025 -0.00045 -0.00361 -0.00407 -2.79496 D6 -0.71299 -0.00003 0.00022 -0.00289 -0.00267 -0.71567 D7 1.41020 -0.00013 -0.00036 -0.00235 -0.00272 1.40749 D8 3.10806 -0.00002 -0.00024 -0.00037 -0.00061 3.10745 D9 0.00127 -0.00007 -0.00053 -0.00207 -0.00260 -0.00133 D10 -0.99132 0.00003 -0.00265 0.00376 0.00111 -0.99021 D11 1.09516 -0.00009 -0.00298 0.00346 0.00048 1.09564 D12 -3.12961 -0.00000 -0.00299 0.00388 0.00089 -3.12872 D13 2.10720 0.00009 -0.00229 0.00585 0.00356 2.11076 D14 -2.08950 -0.00003 -0.00263 0.00555 0.00292 -2.08658 D15 -0.03109 0.00005 -0.00263 0.00597 0.00334 -0.02775 D16 -0.00661 0.00008 0.00058 0.00210 0.00268 -0.00392 D17 -3.13865 0.00001 0.00048 -0.00003 0.00045 -3.13820 D18 -3.10870 0.00003 0.00026 0.00017 0.00043 -3.10827 D19 0.04244 -0.00004 0.00016 -0.00196 -0.00180 0.04064 D20 -0.00652 -0.00002 -0.00038 0.00046 0.00008 -0.00644 D21 -3.11747 -0.00004 0.00096 -0.00327 -0.00230 -3.11978 D22 0.00265 0.00003 0.00062 -0.00015 0.00048 0.00312 D23 -3.13346 0.00001 0.00009 -0.00013 -0.00004 -3.13350 D24 0.00449 0.00004 0.00032 0.00144 0.00176 0.00625 D25 -3.14153 0.00001 0.00028 0.00011 0.00040 -3.14113 D26 0.00866 -0.00005 -0.00034 -0.00114 -0.00148 0.00718 D27 3.14025 0.00003 -0.00024 0.00111 0.00086 3.14111 D28 -0.00831 0.00001 0.00000 -0.00023 -0.00022 -0.00853 D29 3.13781 0.00003 0.00004 0.00112 0.00117 3.13898 D30 -0.91346 -0.00006 -0.00688 -0.00146 -0.00834 -0.92181 D31 1.25589 -0.00003 -0.00615 -0.00289 -0.00904 1.24685 D32 -2.97930 0.00001 -0.00633 -0.00171 -0.00804 -2.98734 D33 -2.98309 -0.00009 -0.00782 -0.00115 -0.00897 -2.99206 D34 -0.81374 -0.00007 -0.00710 -0.00257 -0.00967 -0.82340 D35 1.23426 -0.00002 -0.00727 -0.00139 -0.00866 1.22560 D36 1.18297 -0.00007 -0.00704 -0.00199 -0.00902 1.17394 D37 -2.93087 -0.00004 -0.00631 -0.00341 -0.00972 -2.94059 D38 -0.88287 -0.00000 -0.00648 -0.00224 -0.00872 -0.89159 D39 1.16721 -0.00028 -0.00955 0.00032 -0.00922 1.15799 D40 -0.91709 -0.00014 -0.00889 -0.00013 -0.00902 -0.92611 D41 -3.01725 -0.00014 -0.00897 0.00027 -0.00870 -3.02595 D42 -3.06598 -0.00013 -0.00825 -0.00040 -0.00865 -3.07462 D43 1.13291 0.00001 -0.00759 -0.00085 -0.00844 1.12447 D44 -0.96725 0.00001 -0.00768 -0.00045 -0.00813 -0.97538 D45 -0.95917 -0.00021 -0.00898 -0.00021 -0.00919 -0.96837 D46 -3.04347 -0.00008 -0.00832 -0.00066 -0.00898 -3.05246 D47 1.13956 -0.00008 -0.00840 -0.00027 -0.00867 1.13088 D48 -3.10108 0.00014 0.00603 -0.00075 0.00528 -3.09580 D49 0.04557 0.00013 0.00476 0.00184 0.00660 0.05216 D50 1.12167 0.00012 0.00537 0.00071 0.00608 1.12775 D51 -2.01487 0.00011 0.00410 0.00330 0.00739 -2.00747 D52 -0.99041 0.00000 0.00591 -0.00064 0.00527 -0.98514 D53 2.15624 -0.00001 0.00464 0.00195 0.00658 2.16282 D54 1.12514 0.00002 0.00155 -0.00071 0.00084 1.12598 D55 -0.97819 0.00005 0.00149 -0.00014 0.00136 -0.97683 D56 -3.06638 0.00003 0.00163 -0.00076 0.00088 -3.06551 D57 -1.07334 -0.00002 0.00059 0.00081 0.00140 -1.07194 D58 3.10652 0.00001 0.00053 0.00139 0.00192 3.10844 D59 1.01832 -0.00001 0.00067 0.00077 0.00144 1.01976 D60 -3.11986 -0.00001 0.00103 -0.00016 0.00088 -3.11898 D61 1.06000 0.00002 0.00097 0.00042 0.00139 1.06139 D62 -1.02820 -0.00000 0.00111 -0.00020 0.00091 -1.02728 D63 1.93702 0.00009 0.00136 -0.00165 -0.00029 1.93673 D64 -1.23727 0.00011 -0.00008 0.00233 0.00225 -1.23502 D65 -2.16397 -0.00008 0.00206 -0.00385 -0.00179 -2.16576 D66 0.94492 -0.00005 0.00061 0.00014 0.00075 0.94567 D67 -0.10033 -0.00004 0.00156 -0.00303 -0.00148 -0.10181 D68 3.00856 -0.00002 0.00011 0.00095 0.00106 3.00962 D69 -0.00074 0.00006 0.00056 0.00005 0.00061 -0.00013 D70 -3.14118 -0.00000 -0.00047 0.00099 0.00052 -3.14066 D71 3.13600 0.00007 0.00178 -0.00243 -0.00065 3.13535 D72 -0.00444 0.00001 0.00075 -0.00150 -0.00075 -0.00518 D73 3.14084 -0.00001 0.00026 -0.00086 -0.00061 3.14024 D74 0.00747 0.00001 0.00022 -0.00057 -0.00035 0.00712 D75 0.00397 -0.00002 -0.00093 0.00156 0.00062 0.00460 D76 -3.12940 0.00000 -0.00097 0.00185 0.00088 -3.12852 D77 -3.13870 -0.00006 -0.00110 0.00133 0.00022 -3.13848 D78 0.00309 -0.00005 -0.00083 0.00094 0.00011 0.00320 D79 0.00176 0.00000 -0.00010 0.00042 0.00032 0.00208 D80 -3.13963 0.00002 0.00018 0.00003 0.00020 -3.13943 D81 -0.00094 0.00001 0.00046 -0.00055 -0.00010 -0.00104 D82 -3.14091 0.00001 0.00023 -0.00048 -0.00024 -3.14115 D83 3.13227 -0.00001 0.00049 -0.00086 -0.00036 3.13191 D84 -0.00770 -0.00001 0.00027 -0.00078 -0.00051 -0.00821 D85 0.00247 -0.00003 -0.00057 -0.00024 -0.00081 0.00166 D86 -3.13270 -0.00002 -0.00057 0.00019 -0.00038 -3.13308 D87 3.13810 -0.00001 0.00001 -0.00027 -0.00025 3.13785 D88 0.00293 0.00000 0.00001 0.00017 0.00018 0.00311 D89 -3.03339 -0.00001 0.00133 -0.00294 -0.00161 -3.03500 D90 0.10845 -0.00001 0.00143 -0.00296 -0.00154 0.10692 D91 0.11440 -0.00004 0.00073 -0.00291 -0.00219 0.11221 D92 -3.02694 -0.00004 0.00082 -0.00294 -0.00211 -3.02906 D93 3.14142 0.00001 0.00021 -0.00015 0.00005 3.14148 D94 0.00161 -0.00001 -0.00043 0.00069 0.00026 0.00187 D95 -0.00037 -0.00000 -0.00007 0.00024 0.00017 -0.00020 D96 -3.14019 -0.00002 -0.00071 0.00109 0.00038 -3.13981 D97 3.14139 -0.00002 -0.00039 0.00023 -0.00016 3.14123 D98 -0.00199 -0.00000 0.00026 -0.00063 -0.00037 -0.00236 D99 -0.00180 -0.00001 -0.00017 0.00015 -0.00002 -0.00182 D100 3.13800 0.00001 0.00048 -0.00070 -0.00022 3.13778 D101 -3.13610 0.00000 0.00009 -0.00001 0.00008 -3.13602 D102 0.01351 0.00000 0.00005 0.00010 0.00015 0.01367 D103 0.00525 -0.00000 -0.00001 0.00001 0.00000 0.00525 D104 -3.12833 -0.00000 -0.00004 0.00012 0.00008 -3.12825 D105 3.13727 -0.00000 -0.00004 -0.00011 -0.00016 3.13711 D106 -0.00231 -0.00000 -0.00004 -0.00012 -0.00016 -0.00247 D107 -0.00408 -0.00000 0.00005 -0.00013 -0.00009 -0.00417 D108 3.13953 -0.00000 0.00005 -0.00014 -0.00009 3.13943 D109 -0.00286 0.00000 -0.00003 0.00011 0.00008 -0.00278 D110 -3.14043 0.00000 -0.00005 0.00010 0.00005 -3.14038 D111 3.13085 0.00000 0.00001 -0.00000 0.00000 3.13085 D112 -0.00672 -0.00000 -0.00002 -0.00001 -0.00003 -0.00675 D113 0.00055 0.00000 -0.00005 0.00013 0.00008 0.00063 D114 -3.13965 0.00000 0.00004 -0.00006 -0.00001 -3.13966 D115 3.14010 0.00000 -0.00005 0.00014 0.00009 3.14018 D116 -0.00010 0.00000 0.00004 -0.00005 -0.00001 -0.00011 D117 -0.00077 -0.00000 0.00002 -0.00011 -0.00009 -0.00086 D118 -3.14070 -0.00000 -0.00009 0.00002 -0.00006 -3.14077 D119 3.13681 0.00000 0.00005 -0.00010 -0.00005 3.13676 D120 -0.00313 -0.00000 -0.00006 0.00004 -0.00002 -0.00315 D121 0.00192 0.00000 0.00002 -0.00001 0.00001 0.00192 D122 -3.14133 0.00000 0.00013 -0.00014 -0.00002 -3.14135 D123 -3.14107 0.00000 -0.00008 0.00018 0.00010 -3.14097 D124 -0.00113 0.00000 0.00003 0.00004 0.00007 -0.00106 Item Value Threshold Converged? Maximum Force 0.000317 0.000002 NO RMS Force 0.000091 0.000001 NO Maximum Displacement 0.060275 0.000006 NO RMS Displacement 0.012604 0.000004 NO Predicted change in Energy=-1.099839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751800 -1.715850 2.577251 2 9 0 -3.573541 -1.113544 1.744394 3 9 0 -7.007992 -1.113995 -1.433329 4 8 0 -0.867700 0.268279 -1.260706 5 7 0 -2.117519 2.043982 0.710566 6 7 0 1.546211 -1.023040 0.241346 7 7 0 -1.799182 2.738376 -0.403971 8 7 0 -3.476431 3.761965 0.703113 9 7 0 8.639231 0.971249 -1.671078 10 6 0 -1.557738 -0.217110 -0.136741 11 6 0 -0.889469 -1.568340 0.271679 12 6 0 -1.430375 0.805197 1.017645 13 6 0 -3.035291 -0.462337 -0.472423 14 6 0 -0.809864 -2.529507 -0.917365 15 6 0 0.476048 -1.388328 0.879904 16 6 0 -3.969838 -0.894700 0.469813 17 6 0 -3.512736 -0.264020 -1.770257 18 6 0 2.649629 -0.973210 1.064010 19 6 0 -5.305426 -1.120597 0.179293 20 6 0 -4.844524 -0.477277 -2.113317 21 6 0 -3.118136 2.666054 1.353830 22 6 0 2.404423 -1.317141 2.371193 23 6 0 -5.720198 -0.902438 -1.126236 24 6 0 3.943291 -0.565905 0.496725 25 6 0 -2.645100 3.755944 -0.364813 26 6 0 5.128236 -0.615071 1.247121 27 6 0 4.003696 -0.114171 -0.830009 28 6 0 6.336035 -0.220480 0.695675 29 6 0 5.206605 0.282077 -1.393043 30 6 0 6.382593 0.232281 -0.631417 31 6 0 7.626409 0.639437 -1.204949 32 1 0 -1.532404 -2.008652 1.040023 33 1 0 -0.371173 1.026933 1.171120 34 1 0 -1.852700 0.415373 1.943677 35 1 0 -0.154873 -2.123118 -1.689382 36 1 0 -1.801514 -2.694251 -1.346569 37 1 0 -0.410966 -3.494067 -0.592551 38 1 0 -1.054135 1.225521 -1.322807 39 1 0 -2.805162 0.059904 -2.525054 40 1 0 -5.993437 -1.454446 0.946715 41 1 0 -5.201810 -0.319902 -3.124688 42 1 0 -3.541193 2.295915 2.277328 43 1 0 3.088440 -1.351587 3.207066 44 1 0 -2.652373 4.516876 -1.133168 45 1 0 5.114283 -0.971718 2.271674 46 1 0 3.089298 -0.077635 -1.411436 47 1 0 7.246107 -0.263635 1.284366 48 1 0 5.242063 0.631525 -2.419441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445784 0.000000 3 F 8.755647 4.679036 0.000000 4 O 4.614050 4.273363 6.296321 0.000000 5 N 5.084667 3.627501 6.203695 2.932761 0.000000 6 N 2.562718 5.336590 8.717063 3.122600 4.801011 7 N 5.935934 4.754061 6.559881 2.775434 1.351190 8 N 7.169155 4.986409 6.388372 4.782040 2.190471 9 N 9.353094 12.851600 15.787348 9.541715 11.069357 10 C 3.865998 2.899263 5.673695 1.405365 2.478674 11 C 2.833934 3.095153 6.367873 2.392039 3.840521 12 C 3.681024 2.966966 6.387518 2.407441 1.449501 13 C 5.021340 2.372354 4.138883 2.419429 2.919487 14 C 3.913205 4.089966 6.378611 2.819367 5.027616 15 C 1.750512 4.149942 7.838186 3.021956 4.305348 16 C 5.235403 1.352590 3.591716 3.737710 3.482082 17 C 6.260582 3.616373 3.612865 2.745760 3.664422 18 C 2.538339 6.261826 9.976280 4.395135 5.652794 19 C 6.541752 2.334313 2.345064 4.867853 4.523225 20 C 7.406371 4.111225 2.355501 4.134964 4.665579 21 C 5.972791 3.826917 6.098197 4.201141 1.342384 22 C 1.712482 6.014182 10.154271 5.139167 5.873908 23 C 7.500947 3.590713 1.340699 4.993536 5.003452 24 C 3.979520 7.639329 11.133558 5.189418 6.602322 25 C 7.080621 5.387268 6.625168 4.015667 2.089400 26 C 4.704695 8.730216 12.438720 6.559021 7.736887 27 C 4.974899 8.064789 11.073433 4.905331 6.670853 28 C 6.079485 10.004852 13.542307 7.480649 8.751605 29 C 6.292871 9.427737 12.294186 6.075762 7.821271 30 C 6.767317 10.323774 13.481961 7.277640 8.794037 31 C 8.192232 11.713686 14.740840 8.502397 10.029262 32 H 2.768824 2.337434 6.074533 3.304483 4.107889 33 H 3.280416 3.894283 7.444064 2.595356 2.072733 34 H 3.424463 2.310540 6.349817 3.355583 2.059869 35 H 4.380876 4.949479 6.931748 2.531929 5.193887 36 H 4.782577 3.897790 5.441705 3.107405 5.175183 37 H 3.815983 4.596747 7.063455 3.848413 5.939733 38 H 5.208024 4.607206 6.397966 0.977204 2.436242 39 H 6.468291 4.493948 4.498187 2.322876 3.857287 40 H 6.944437 2.570681 2.609567 5.840691 5.226615 41 H 8.360996 5.195102 2.598763 4.754461 5.459851 42 H 5.883366 3.451010 6.116793 4.876121 2.131914 43 H 2.447293 6.824813 11.114300 6.183527 6.698091 44 H 8.012645 6.389878 7.125182 4.609979 3.130596 45 H 4.436031 8.704965 12.676626 7.056871 7.989397 46 H 4.904820 7.444849 10.150359 3.974948 6.009584 47 H 6.779123 10.862723 14.535760 8.520223 9.660841 48 H 7.116148 9.904426 12.413022 6.229271 8.121295 6 7 8 9 10 6 N 0.000000 7 N 5.075070 0.000000 8 N 6.952441 2.255335 0.000000 9 N 7.612194 10.662494 12.657573 0.000000 10 C 3.229081 2.977348 4.496640 10.380008 0.000000 11 C 2.496158 4.453300 5.940594 10.050868 1.561798 12 C 3.578429 2.427795 3.609398 10.423713 1.547236 13 C 4.670547 3.431794 4.406951 11.823130 1.534921 14 C 3.027068 5.384506 7.022759 10.104889 2.552620 15 C 1.298630 4.884126 6.494526 8.872016 2.557656 16 C 5.522269 4.321398 4.688540 12.924930 2.577841 17 C 5.496871 3.717174 4.725191 12.214992 2.548056 18 C 1.377241 5.976852 7.751177 6.865637 4.440206 19 C 6.852612 5.246486 5.240136 14.221575 3.867989 20 C 6.832553 4.747251 5.270212 13.568547 3.844152 21 C 6.050055 2.198803 1.323945 12.257982 3.601288 22 C 2.315010 6.466765 7.947594 7.774929 4.816484 23 C 7.394966 5.399218 5.489778 14.491404 4.332996 24 C 2.453607 6.686219 8.592167 5.395745 5.548356 25 C 6.385390 1.323841 1.353371 11.696025 4.125473 26 C 3.742850 7.871520 9.669265 4.833155 6.839275 27 C 2.830738 6.480118 8.563130 4.834638 5.605422 28 C 4.877800 8.726156 10.589826 3.510905 7.937542 29 C 4.215809 7.489508 9.586376 3.512149 6.898102 30 C 5.072291 8.560005 10.556514 2.592179 7.968406 31 C 6.467180 9.689628 11.690336 1.163265 9.285650 32 H 3.329742 4.968960 6.098588 10.940386 2.143605 33 H 2.956895 2.729314 4.164379 9.448205 2.160111 34 H 4.064426 3.303128 3.921119 11.111080 2.194352 35 H 2.798494 5.290572 7.168750 9.322646 2.830475 36 H 4.064687 5.513795 6.977770 11.070247 2.767551 37 H 3.260660 6.387961 7.982846 10.149303 3.501614 38 H 3.776823 1.920439 4.050361 9.702953 1.934309 39 H 5.268793 3.561629 4.957512 11.512339 2.708661 40 H 7.584850 6.082424 5.797034 15.061601 4.730783 41 H 7.573663 5.322898 5.855820 13.976927 4.713561 42 H 6.406431 3.227962 2.152126 12.872738 4.009628 43 H 3.358856 7.325042 8.689979 7.746170 5.835671 44 H 7.085765 2.103028 2.149625 11.847412 4.960012 45 H 4.105607 8.289745 9.933202 5.634330 7.133425 46 H 2.450835 5.730806 7.894469 5.654143 4.820709 47 H 5.844092 9.678833 11.468048 3.492905 8.917925 48 H 4.845276 7.621029 9.775589 3.495170 7.222755 11 12 13 14 15 11 C 0.000000 12 C 2.546119 0.000000 13 C 2.526160 2.530356 0.000000 14 C 1.531014 3.905067 3.069802 0.000000 15 C 1.505649 2.909463 3.875016 2.487175 0.000000 16 C 3.159386 3.104616 1.395753 3.818677 4.491965 17 C 3.571034 3.640309 1.397016 3.628411 4.919128 18 C 3.675212 4.450991 5.911001 4.279720 2.220512 19 C 4.439560 4.407668 2.451848 4.837124 5.829921 20 C 4.745639 4.806670 2.442556 4.681926 6.172348 21 C 4.905925 2.534629 3.623382 6.122115 5.438821 22 C 3.914177 4.587166 6.197365 4.755638 2.438778 23 C 5.072824 5.090661 2.798194 5.177100 6.531015 24 C 4.940758 5.570239 7.046316 5.333654 3.583989 25 C 5.642283 3.477593 4.237655 6.571171 6.144462 26 C 6.170331 6.714551 8.344059 6.603870 4.730288 27 C 5.222201 5.812761 7.056658 5.386264 4.122084 28 C 7.362364 7.840459 9.446940 7.680975 5.978064 29 C 6.584638 7.080578 8.326496 6.658015 5.507695 30 C 7.545906 8.005629 9.444803 7.709777 6.308544 31 C 8.920476 9.326990 10.743479 9.016408 7.719204 32 H 1.094346 2.815788 2.633867 2.150517 2.108156 33 H 2.795186 1.092991 3.466509 4.147588 2.576058 34 H 2.767402 1.089888 2.829565 4.236200 3.131776 35 H 2.166373 4.186876 3.540619 1.090951 2.745763 36 H 2.172149 4.239504 2.695881 1.093035 3.442370 37 H 2.164321 4.702723 4.011595 1.093161 2.718282 38 H 3.221050 2.407477 2.738064 3.784744 3.745077 39 H 3.760688 3.872495 2.130490 3.642928 4.945448 40 H 5.149674 5.092401 3.427662 5.612485 6.470168 41 H 5.629405 5.713886 3.427623 5.389232 7.029678 42 H 5.097718 2.874820 3.927470 6.399290 5.627136 43 H 4.948458 5.464886 7.199270 5.796137 3.498803 44 H 6.489321 4.460475 5.037437 7.286489 6.979321 45 H 6.356176 6.896562 8.614237 6.905954 4.860433 46 H 4.570083 5.206464 6.208085 4.632412 3.714462 47 H 8.301529 8.746135 10.432302 8.653350 6.874752 48 H 7.048207 7.507673 8.573331 6.991007 6.138435 16 17 18 19 20 16 C 0.000000 17 C 2.371626 0.000000 18 C 6.646546 6.819880 0.000000 19 C 1.385362 2.783561 8.005458 0.000000 20 C 2.758964 1.391700 8.154980 2.425357 0.000000 21 C 3.766411 4.301274 6.826079 4.527969 4.988192 22 C 6.665201 7.298866 1.373733 8.017783 8.565246 23 C 2.368796 2.386468 8.651948 1.387096 1.386325 24 C 7.920003 7.798889 1.470126 9.270772 9.167653 25 C 4.907139 4.346053 7.241587 5.581580 5.080836 26 C 9.135499 9.159377 2.511033 10.500339 10.524613 27 C 8.116404 7.576494 2.481684 9.417608 8.948169 28 C 10.330372 10.152881 3.780457 11.687621 11.530884 29 C 9.437274 8.744565 3.761779 10.721126 10.105474 30 C 10.471657 9.973003 4.273487 11.793953 11.346702 31 C 11.816571 11.190012 5.702381 13.124261 12.553739 32 H 2.739912 3.855273 4.308377 3.970541 4.822739 33 H 4.139431 4.493069 3.624540 5.471970 5.749873 34 H 2.893240 4.124391 4.793010 4.170560 5.119281 35 H 4.552482 3.839014 4.094959 5.570026 4.988120 36 H 3.352501 3.002302 5.346546 4.133043 3.842238 37 H 4.533310 4.630461 4.297227 5.494074 5.574064 38 H 4.026183 2.909238 4.924346 5.082722 4.229832 39 H 3.352159 1.084116 6.610858 3.867610 2.148742 40 H 2.153069 3.866902 8.657248 1.083397 3.411548 41 H 3.842992 2.165775 8.922842 3.401197 1.084108 42 H 3.692000 4.789260 7.105322 4.380277 5.354160 43 H 7.584233 8.338589 2.220003 8.926240 9.591810 44 H 5.795724 4.899294 7.942284 6.367288 5.541461 45 H 9.261419 9.553193 2.744626 10.628761 10.892679 46 H 7.351060 6.614404 2.668931 8.607531 7.974828 47 H 11.263177 11.184070 4.656142 12.629195 12.560783 48 H 9.774266 8.824395 4.629289 11.003313 10.151965 21 22 23 24 25 21 C 0.000000 22 C 6.884731 0.000000 23 C 5.065135 8.855138 0.000000 24 C 7.813062 2.538917 9.804605 0.000000 25 C 2.089343 7.662872 5.633517 7.926381 0.000000 26 C 8.875799 3.029124 11.108732 1.403427 9.062497 27 C 7.951056 3.775249 9.760289 1.402831 7.707184 28 C 9.906896 4.412209 12.212173 2.425721 9.879138 29 C 9.084600 4.957741 10.994057 2.426161 8.647212 30 C 10.006413 5.219406 12.165935 2.803568 9.694664 31 C 11.229415 6.624660 13.435606 4.232482 10.766724 32 H 4.946301 4.212933 4.842934 5.688579 6.036740 33 H 3.204045 3.826068 6.132894 4.648284 3.870056 34 H 2.648549 4.616002 5.110630 6.053932 4.137201 35 H 6.401424 4.867019 5.725385 4.898870 6.520666 36 H 6.144796 5.779974 4.314537 6.397685 6.578792 37 H 7.004589 4.631329 5.932058 5.359124 7.589854 38 H 3.674183 5.663249 5.132153 5.611966 3.138784 39 H 4.683558 7.280746 3.373460 7.420539 4.284037 40 H 5.040994 8.518923 2.162521 9.986519 6.330847 41 H 5.771894 9.436842 2.145200 9.839107 5.546728 42 H 1.081123 6.957969 5.153811 8.208414 3.148900 43 H 7.622172 1.080625 9.827073 2.948562 8.468688 44 H 3.134906 8.478649 6.227404 8.484928 1.081407 45 H 9.047018 2.733598 11.355024 2.164798 9.460966 46 H 7.328489 4.039023 8.852619 2.146808 6.976752 47 H 10.770582 5.072767 13.203944 3.408862 10.803369 48 H 9.395201 5.899124 11.144353 3.409497 8.728736 26 27 28 29 30 26 C 0.000000 27 C 2.414531 0.000000 28 C 1.385125 2.789053 0.000000 29 C 2.789531 1.386005 2.427121 0.000000 30 C 2.412534 2.412181 1.402972 1.401964 0.000000 31 C 3.718509 3.719214 2.452936 2.453271 1.428914 32 H 6.808016 6.142840 8.076414 7.522067 8.394204 33 H 5.739813 4.944302 6.838766 6.183959 7.035195 34 H 7.090873 6.501625 8.307659 7.809306 8.630451 35 H 6.229647 4.697668 7.172197 5.883725 7.028916 36 H 7.685808 6.373705 8.746999 7.614093 8.720988 37 H 6.508131 5.565009 7.609068 6.815949 7.748524 38 H 6.943631 5.255404 7.796139 6.331815 7.534551 39 H 8.810431 7.018833 9.696039 8.094394 9.382452 40 H 11.157348 10.241863 12.393610 11.572853 12.589744 41 H 11.220949 9.489427 12.154296 10.568637 11.862533 42 H 9.202943 8.508197 10.314722 9.697996 10.545184 43 H 2.923116 4.320518 4.258328 5.321324 5.300380 44 H 9.619799 8.114294 10.323695 8.931103 10.011999 45 H 1.084942 3.404295 2.130917 3.874361 3.389123 46 H 3.393233 1.084212 3.873192 2.147724 3.398568 47 H 2.147155 3.873777 1.084736 3.409676 2.159123 48 H 3.874356 2.148467 3.409784 1.084833 2.158062 31 32 33 34 35 31 C 0.000000 32 H 9.794699 0.000000 33 H 8.352077 3.252756 0.000000 34 H 9.990874 2.606737 1.779262 0.000000 35 H 8.271321 3.059469 4.260526 4.746122 0.000000 36 H 10.000963 2.497657 4.715066 4.527484 1.776271 37 H 9.058714 2.475759 4.852995 4.877989 1.774295 38 H 8.701105 4.033805 2.593365 3.458897 3.486608 39 H 10.530727 4.313771 4.530027 4.582914 3.533831 40 H 13.946836 4.496295 6.149589 4.651436 6.440882 41 H 13.006496 5.801831 6.603256 6.119272 5.548267 42 H 11.814631 4.908712 3.589295 2.549268 6.835920 43 H 6.634999 5.145873 4.665979 5.397515 5.923643 44 H 10.986039 6.968473 4.763750 5.189295 7.115926 45 H 4.581867 6.838906 5.941048 7.111291 6.691763 46 H 4.598066 5.576612 4.456964 5.993595 3.845244 47 H 2.675230 8.953605 7.726665 9.147898 8.189955 48 H 2.675847 8.051822 6.675095 8.331818 6.103111 36 37 38 39 40 36 H 0.000000 37 H 1.772532 0.000000 38 H 3.990458 4.818864 0.000000 39 H 3.159353 4.700793 2.422841 0.000000 40 H 4.936446 6.139494 6.060500 4.950913 0.000000 41 H 4.512345 6.280066 4.778946 2.499548 4.300022 42 H 6.407876 7.180419 4.504683 5.348304 4.674316 43 H 6.815423 5.592241 6.657489 8.341706 9.359501 44 H 7.264287 8.336150 3.663789 4.671755 7.151595 45 H 7.992937 6.715237 7.469774 9.316139 11.196874 46 H 5.547155 4.959277 4.344434 6.000310 9.484332 47 H 9.730835 8.519934 8.826604 10.753807 13.297277 48 H 7.862813 7.232896 6.418531 8.068193 11.912966 41 42 43 44 45 41 H 0.000000 42 H 6.227513 0.000000 43 H 10.482545 7.623695 0.000000 44 H 5.818952 4.165831 9.286196 0.000000 45 H 11.660504 9.251741 2.263471 10.101414 0.000000 46 H 8.469735 7.950102 4.790983 7.358924 4.297120 47 H 13.205816 11.131177 4.708143 11.255118 2.453738 48 H 10.510808 10.098288 6.342587 8.892277 4.959160 46 47 48 46 H 0.000000 47 H 4.957923 0.000000 48 H 2.480601 4.305309 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): 0.2738468 0.0625645 0.0595566 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.6103677924 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.001094 0.000135 -0.001270 Rot= 1.000000 -0.000090 -0.000008 -0.000047 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 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 3.33D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2545 1000. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3065 1661. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20699818 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0073 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 0.000006952 -0.000006676 -0.000058410 2 9 0.000001128 -0.000007317 0.000026694 3 9 0.000066572 0.000026261 0.000022901 4 8 0.000026845 0.000071530 0.000004975 5 7 -0.000017203 -0.000086355 0.000141604 6 7 -0.000081622 -0.000088452 0.000070527 7 7 -0.000300936 0.000092778 -0.000057626 8 7 0.000314853 -0.000234197 -0.000078602 9 7 -0.000018575 -0.000007417 -0.000002727 10 6 0.000003740 0.000086592 -0.000020873 11 6 0.000006321 -0.000113546 0.000030059 12 6 0.000061459 0.000045188 0.000110105 13 6 -0.000041142 0.000004172 -0.000003854 14 6 -0.000012531 -0.000111881 -0.000075688 15 6 -0.000074869 0.000100682 0.000020154 16 6 -0.000068751 -0.000022206 0.000002080 17 6 -0.000055913 0.000038768 -0.000052651 18 6 -0.000009750 -0.000001166 0.000093183 19 6 0.000090185 0.000016804 0.000076071 20 6 0.000019562 -0.000004263 0.000015533 21 6 -0.000140750 -0.000209309 0.000300748 22 6 0.000087417 0.000021306 -0.000007680 23 6 -0.000092109 -0.000028164 -0.000085526 24 6 0.000069848 -0.000042531 0.000078427 25 6 0.000114271 0.000390060 -0.000323683 26 6 0.000068300 0.000021961 0.000018604 27 6 0.000047570 0.000070600 -0.000215660 28 6 -0.000062310 -0.000055483 0.000112295 29 6 -0.000066885 -0.000017088 0.000013566 30 6 0.000005400 0.000025280 -0.000095230 31 6 -0.000021651 0.000003567 0.000028213 32 1 0.000031955 0.000002766 -0.000005606 33 1 -0.000002338 0.000014094 0.000019366 34 1 -0.000011352 -0.000006168 -0.000032103 35 1 -0.000000953 0.000003580 0.000011799 36 1 0.000039328 -0.000017669 0.000000334 37 1 -0.000010435 0.000007168 -0.000017798 38 1 -0.000019458 0.000030952 -0.000071031 39 1 0.000006916 0.000019952 0.000018457 40 1 -0.000016253 -0.000007540 0.000005583 41 1 -0.000015133 0.000003242 -0.000019353 42 1 -0.000007997 -0.000045125 0.000021894 43 1 0.000043712 -0.000016066 0.000004546 44 1 0.000009493 0.000017312 -0.000043161 45 1 0.000001727 0.000002207 0.000018589 46 1 0.000030338 0.000007177 0.000011588 47 1 0.000007835 -0.000008461 0.000025581 48 1 -0.000012812 0.000013078 -0.000036216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390060 RMS 0.000084127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383910 RMS 0.000061414 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= -8.97D-06 DEPred=-1.10D-05 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 5.8887D-01 1.2769D-01 Trust test= 8.16D-01 RLast= 4.26D-02 DXMaxT set to 3.50D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00334 0.00375 0.00654 0.00699 0.00787 Eigenvalues --- 0.00977 0.01145 0.01271 0.01480 0.01665 Eigenvalues --- 0.01693 0.01693 0.01703 0.01780 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02173 0.02182 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02349 0.02472 0.02506 Eigenvalues --- 0.02554 0.02651 0.02926 0.03846 0.04772 Eigenvalues --- 0.04907 0.05166 0.05519 0.05596 0.05669 Eigenvalues --- 0.05826 0.06616 0.07536 0.09270 0.12797 Eigenvalues --- 0.14306 0.15945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16041 0.16178 0.16851 Eigenvalues --- 0.17221 0.18860 0.19006 0.21860 0.22258 Eigenvalues --- 0.22521 0.22890 0.23297 0.23581 0.23728 Eigenvalues --- 0.24159 0.24524 0.24662 0.24857 0.24976 Eigenvalues --- 0.24998 0.25000 0.25000 0.25106 0.25393 Eigenvalues --- 0.26034 0.27423 0.28989 0.29136 0.29244 Eigenvalues --- 0.30416 0.31665 0.33011 0.33184 0.34405 Eigenvalues --- 0.34443 0.34484 0.34525 0.34779 0.34948 Eigenvalues --- 0.35308 0.35396 0.35403 0.35473 0.35487 Eigenvalues --- 0.35517 0.35604 0.35761 0.35827 0.35916 Eigenvalues --- 0.36147 0.39542 0.41001 0.41568 0.42282 Eigenvalues --- 0.42807 0.42928 0.44353 0.45231 0.45962 Eigenvalues --- 0.46430 0.46611 0.47250 0.47369 0.47524 Eigenvalues --- 0.47804 0.48010 0.48341 0.49225 0.51877 Eigenvalues --- 0.52860 0.53027 0.55219 0.56459 0.60248 Eigenvalues --- 0.62181 0.64761 1.25751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.49180062D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02179 0.19091 0.00678 -0.13464 -0.03522 RFO-DIIS coefs: -0.04961 Iteration 1 RMS(Cart)= 0.00547758 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30799 0.00001 -0.00044 0.00028 -0.00016 3.30783 R2 3.23612 0.00006 -0.00027 0.00043 0.00017 3.23629 R3 2.55602 0.00003 -0.00028 0.00030 0.00002 2.55604 R4 2.53355 -0.00007 0.00040 -0.00045 -0.00006 2.53350 R5 2.65576 0.00009 0.00022 -0.00005 0.00017 2.65592 R6 1.84665 0.00004 0.00003 0.00003 0.00006 1.84671 R7 2.55338 0.00030 -0.00020 0.00052 0.00032 2.55370 R8 2.73916 -0.00003 0.00022 -0.00018 0.00003 2.73919 R9 2.53674 -0.00009 -0.00013 -0.00001 -0.00014 2.53660 R10 2.45405 -0.00004 0.00028 -0.00033 -0.00005 2.45400 R11 2.60261 0.00009 -0.00008 0.00008 0.00000 2.60261 R12 2.50170 -0.00009 0.00002 -0.00009 -0.00006 2.50163 R13 2.50189 0.00014 0.00012 -0.00001 0.00012 2.50201 R14 2.55750 0.00007 0.00000 -0.00003 -0.00002 2.55748 R15 2.19825 -0.00002 0.00004 -0.00009 -0.00005 2.19820 R16 2.95137 0.00022 -0.00072 0.00108 0.00036 2.95173 R17 2.92385 0.00001 -0.00022 0.00017 -0.00005 2.92380 R18 2.90058 0.00009 -0.00007 0.00008 0.00001 2.90059 R19 2.89320 0.00013 -0.00008 0.00027 0.00018 2.89338 R20 2.84526 0.00006 -0.00006 0.00018 0.00012 2.84538 R21 2.06801 -0.00002 0.00002 0.00001 0.00004 2.06805 R22 2.06545 0.00000 0.00002 -0.00001 0.00002 2.06547 R23 2.05959 -0.00002 -0.00001 0.00006 0.00004 2.05964 R24 2.63759 0.00004 0.00013 -0.00008 0.00005 2.63764 R25 2.63998 0.00006 -0.00011 0.00005 -0.00006 2.63992 R26 2.06160 -0.00001 0.00006 -0.00011 -0.00005 2.06155 R27 2.06554 -0.00003 -0.00001 -0.00000 -0.00001 2.06552 R28 2.06577 -0.00001 0.00002 -0.00002 -0.00000 2.06577 R29 2.61795 -0.00005 0.00010 -0.00015 -0.00005 2.61790 R30 2.62993 -0.00000 0.00011 -0.00006 0.00005 2.62998 R31 2.04868 -0.00000 -0.00001 0.00002 0.00001 2.04869 R32 2.59598 -0.00006 0.00012 -0.00016 -0.00004 2.59594 R33 2.77814 0.00006 -0.00008 0.00015 0.00007 2.77821 R34 2.62123 0.00007 -0.00013 0.00020 0.00006 2.62130 R35 2.04732 0.00002 -0.00002 0.00003 0.00001 2.04733 R36 2.61977 0.00001 -0.00010 0.00005 -0.00005 2.61973 R37 2.04867 0.00002 -0.00005 0.00006 0.00001 2.04868 R38 2.04303 0.00003 -0.00005 0.00014 0.00009 2.04311 R39 2.04208 0.00003 -0.00003 0.00006 0.00003 2.04211 R40 2.65209 0.00002 0.00008 -0.00012 -0.00004 2.65205 R41 2.65097 0.00018 -0.00018 0.00027 0.00008 2.65105 R42 2.04356 0.00005 -0.00005 0.00014 0.00009 2.04365 R43 2.61751 -0.00009 0.00008 -0.00019 -0.00010 2.61740 R44 2.05024 0.00002 -0.00006 0.00013 0.00007 2.05031 R45 2.61917 -0.00009 0.00012 -0.00016 -0.00004 2.61913 R46 2.04886 -0.00003 0.00003 -0.00004 -0.00001 2.04885 R47 2.65123 0.00012 -0.00008 0.00014 0.00007 2.65130 R48 2.04985 0.00002 -0.00004 0.00008 0.00004 2.04989 R49 2.64933 0.00003 -0.00001 -0.00003 -0.00003 2.64929 R50 2.05004 0.00004 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Maximum Force 0.000384 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.023149 0.000006 NO RMS Displacement 0.005477 0.000004 NO Predicted change in Energy=-2.237227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749206 -1.716220 2.573884 2 9 0 -3.567289 -1.116304 1.745159 3 9 0 -7.012386 -1.113739 -1.421080 4 8 0 -0.871233 0.268129 -1.267309 5 7 0 -2.116649 2.043795 0.706924 6 7 0 1.546862 -1.023077 0.239479 7 7 0 -1.804038 2.736871 -0.410255 8 7 0 -3.473525 3.762846 0.704776 9 7 0 8.642531 0.970182 -1.663955 10 6 0 -1.558176 -0.217229 -0.141327 11 6 0 -0.888901 -1.568518 0.265984 12 6 0 -1.427949 0.805451 1.012373 13 6 0 -3.036688 -0.462524 -0.472743 14 6 0 -0.807091 -2.528349 -0.924115 15 6 0 0.475656 -1.388084 0.876388 16 6 0 -3.967966 -0.896207 0.472155 17 6 0 -3.518465 -0.262618 -1.768697 18 6 0 2.649128 -0.973124 1.063681 19 6 0 -5.304438 -1.122025 0.185793 20 6 0 -4.851329 -0.475948 -2.107613 21 6 0 -3.113707 2.666834 1.354607 22 6 0 2.402196 -1.317304 2.370452 23 6 0 -5.723583 -0.902516 -1.118148 24 6 0 3.943668 -0.566056 0.498127 25 6 0 -2.647844 3.756002 -0.367503 26 6 0 5.127154 -0.613164 1.250914 27 6 0 4.006327 -0.116452 -0.829272 28 6 0 6.335727 -0.218836 0.701119 29 6 0 5.210088 0.279542 -1.390609 30 6 0 6.384641 0.231714 -0.626677 31 6 0 7.629333 0.638729 -1.198452 32 1 0 -1.532151 -2.010422 1.033177 33 1 0 -0.368393 1.027696 1.162689 34 1 0 -1.847488 0.415672 1.939717 35 1 0 -0.151507 -2.120370 -1.694750 36 1 0 -1.798033 -2.693489 -1.354782 37 1 0 -0.407714 -3.492951 -0.600015 38 1 0 -1.059619 1.224949 -1.330517 39 1 0 -2.813444 0.062590 -2.525335 40 1 0 -5.989874 -1.456878 0.955084 41 1 0 -5.212065 -0.317369 -3.117575 42 1 0 -3.532599 2.297794 2.280493 43 1 0 3.085182 -1.352245 3.207165 44 1 0 -2.658383 4.516363 -1.136450 45 1 0 5.111404 -0.967900 2.276143 46 1 0 3.093001 -0.081388 -1.412458 47 1 0 7.244695 -0.260369 1.291667 48 1 0 5.247323 0.627331 -2.417536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436082 0.000000 3 F 8.750145 4.679077 0.000000 4 O 4.617167 4.273212 6.296584 0.000000 5 N 5.082950 3.628844 6.202150 2.932857 0.000000 6 N 2.562449 5.332007 8.719312 3.128067 4.800574 7 N 5.937522 4.754137 6.555597 2.774771 1.351359 8 N 7.165556 4.989719 6.389357 4.782687 2.190036 9 N 9.353107 12.847381 15.794877 9.547874 11.069492 10 C 3.865663 2.898914 5.673615 1.405454 2.478639 11 C 2.834010 3.092931 6.367894 2.392608 3.840651 12 C 3.679287 2.967641 6.386776 2.407405 1.449517 13 C 5.018634 2.372353 4.138791 2.419584 2.918857 14 C 3.913771 4.091160 6.383869 2.818188 5.027895 15 C 1.750427 4.144157 7.837372 3.025325 4.304249 16 C 5.228901 1.352599 3.591678 3.737804 3.482256 17 C 6.259711 3.616400 3.612856 2.746074 3.662421 18 C 2.538229 6.255298 9.976906 4.400814 5.651699 19 C 6.534727 2.334382 2.345036 4.867992 4.522830 20 C 7.404100 4.111286 2.355477 4.135327 4.663604 21 C 5.968241 3.830195 6.098923 4.202014 1.342310 22 C 1.712569 6.005510 10.151429 5.144146 5.872331 23 C 7.496013 3.590799 1.340670 4.993792 5.002160 24 C 3.979475 7.633632 11.136356 5.195758 6.601693 25 C 7.080743 5.389628 6.623717 4.016373 2.090028 26 C 4.704616 8.723003 12.440199 6.564966 7.734859 27 C 4.974894 8.061456 11.079569 4.912267 6.672136 28 C 6.079361 9.998260 13.545357 7.486796 8.749982 29 C 6.292832 9.424637 12.301668 6.082582 7.822615 30 C 6.767286 10.319093 13.487833 7.284191 8.793978 31 C 8.192219 11.709370 14.747903 8.508919 10.029398 32 H 2.768559 2.334129 6.071276 3.304670 4.109106 33 H 3.281703 3.894733 7.443403 2.595127 2.072819 34 H 3.419057 2.311389 6.349034 3.355572 2.059857 35 H 4.381307 4.950626 6.939731 2.530937 5.193274 36 H 4.783084 3.902233 5.448806 3.104480 5.176293 37 H 3.816919 4.596870 7.067990 3.847838 5.940042 38 H 5.212166 4.607566 6.396335 0.977235 2.437004 39 H 6.469828 4.493907 4.498249 2.323157 3.854633 40 H 6.935631 2.570822 2.609488 5.840820 5.226679 41 H 8.359799 5.195168 2.598742 4.754904 5.457425 42 H 5.876414 3.455988 6.119569 4.877429 2.132029 43 H 2.447510 6.815314 11.110284 6.188679 6.696516 44 H 8.013947 6.391926 7.122949 4.610697 3.131309 45 H 4.435922 8.696189 12.675844 7.062278 7.986082 46 H 4.904790 7.443189 10.157985 3.982258 6.012373 47 H 6.779009 10.855289 14.537937 8.526192 9.658460 48 H 7.116148 9.902812 12.422750 6.236086 8.123836 6 7 8 9 10 6 N 0.000000 7 N 5.078178 0.000000 8 N 6.951679 2.254575 0.000000 9 N 7.612140 10.668821 12.657356 0.000000 10 C 3.230427 2.976488 4.497272 10.381848 0.000000 11 C 2.496226 4.453218 5.941067 10.050764 1.561990 12 C 3.576364 2.428105 3.609042 10.421345 1.547209 13 C 4.672302 3.429207 4.408076 11.826910 1.534929 14 C 3.026696 5.383353 7.024407 10.103585 2.553068 15 C 1.298601 4.885459 6.492886 8.872013 2.557952 16 C 5.521192 4.319779 4.690988 12.925595 2.577685 17 C 5.501691 3.712352 4.724876 12.223771 2.548162 18 C 1.377242 5.980572 7.748878 6.865662 4.441264 19 C 6.852224 5.243964 5.242476 14.223812 3.867834 20 C 6.837034 4.742279 5.270224 13.578379 3.844226 21 C 6.048128 2.198835 1.324006 12.255589 3.602126 22 C 2.314997 6.470013 7.943960 7.775012 4.817026 23 C 7.397097 5.395283 5.491031 14.497935 4.332945 24 C 2.453660 6.691084 8.590509 5.395734 5.549853 25 C 6.387768 1.323807 1.353359 11.701031 4.126148 26 C 3.742930 7.875509 9.665372 4.833355 6.840229 27 C 2.830754 6.486707 8.564487 4.834445 5.607773 28 C 4.877822 8.730815 10.586559 3.511222 7.938729 29 C 4.215831 7.496501 9.587971 3.511889 6.900499 30 C 5.072360 8.566044 10.555808 2.592171 7.970286 31 C 6.467280 9.695975 11.689989 1.163239 9.287653 32 H 3.329433 4.969327 6.099788 10.939957 2.143753 33 H 2.954012 2.730661 4.163241 9.444045 2.160065 34 H 4.059854 3.303366 3.920798 11.105604 2.194313 35 H 2.798169 5.289005 7.169782 9.321350 2.830863 36 H 4.064513 5.511895 6.980926 11.069031 2.768008 37 H 3.259662 6.387207 7.984252 10.146845 3.502044 38 H 3.783154 1.920143 4.050961 9.711220 1.934583 39 H 5.275901 3.555874 4.955928 11.524108 2.708781 40 H 7.583051 6.080535 5.800017 15.061782 4.730623 41 H 7.579639 5.317199 5.855002 13.990018 4.713702 42 H 6.402721 3.228132 2.152382 12.866818 4.011097 43 H 3.358860 7.328783 8.685778 7.746329 5.836217 44 H 7.089617 2.103297 2.149967 11.855983 4.960607 45 H 4.105729 8.292491 9.927244 5.634660 7.133791 46 H 2.450759 5.738290 7.898106 5.653878 4.823657 47 H 5.844154 9.682952 11.463461 3.493409 8.918849 48 H 4.845306 7.628960 9.779238 3.494691 7.225596 11 12 13 14 15 11 C 0.000000 12 C 2.546252 0.000000 13 C 2.526249 2.530093 0.000000 14 C 1.531111 3.905082 3.072860 0.000000 15 C 1.505711 2.907542 3.874711 2.487460 0.000000 16 C 3.158347 3.104700 1.395777 3.821595 4.489001 17 C 3.572101 3.639420 1.396985 3.632960 4.920991 18 C 3.675386 4.448429 5.911837 4.279661 2.220642 19 C 4.438779 4.407444 2.451795 4.841051 5.827281 20 C 4.746421 4.805811 2.442519 4.687097 6.173575 21 C 4.906432 2.534492 3.624641 6.123967 5.436412 22 C 3.914487 4.584810 6.196440 4.756083 2.439014 23 C 5.072823 5.090062 2.798132 5.181976 6.530277 24 C 4.940904 5.567742 7.048310 5.333205 3.584120 25 C 5.643200 3.478211 4.237716 6.572005 6.145335 26 C 6.170551 6.711092 8.345179 6.604086 4.730455 27 C 5.222197 5.811447 7.060520 5.384722 4.122131 28 C 7.362488 7.837137 9.448784 7.680826 5.978151 29 C 6.584626 7.079156 8.330814 6.656449 5.507731 30 C 7.545998 8.003263 9.448127 7.708918 6.308649 31 C 8.920584 9.324694 10.747252 9.015481 7.719328 32 H 1.094365 2.817877 2.631999 2.150570 2.107884 33 H 2.795593 1.092999 3.466294 4.146403 2.574953 34 H 2.767180 1.089912 2.829380 4.236887 3.127491 35 H 2.166279 4.185481 3.544859 1.090924 2.745966 36 H 2.172317 4.240633 2.699901 1.093028 3.442654 37 H 2.164471 4.702865 4.013875 1.093161 2.718561 38 H 3.222021 2.408481 2.737178 3.783672 3.749059 39 H 3.762425 3.871281 2.130426 3.647235 4.949178 40 H 5.148520 5.092404 3.427643 5.616109 6.466375 41 H 5.630594 5.712856 3.427604 5.394766 7.031952 42 H 5.098604 2.874851 3.930089 6.402309 5.623461 43 H 4.948803 5.462702 7.197960 5.796592 3.499061 44 H 6.490275 4.461196 5.037156 7.286998 6.981133 45 H 6.356504 6.892390 8.614128 6.906898 4.860661 46 H 4.569930 5.206273 6.213004 4.629990 3.714399 47 H 8.301727 8.742353 10.433641 8.653594 6.874888 48 H 7.048140 7.507014 8.578744 6.988888 6.138456 16 17 18 19 20 16 C 0.000000 17 C 2.371688 0.000000 18 C 6.643926 6.823957 0.000000 19 C 1.385335 2.783579 8.003254 0.000000 20 C 2.759013 1.391726 8.158502 2.425373 0.000000 21 C 3.768785 4.301226 6.822331 4.529998 4.988324 22 C 6.660317 7.300626 1.373712 8.012682 8.565896 23 C 2.368817 2.386468 8.652609 1.387130 1.386300 24 C 7.918562 7.804741 1.470166 9.270065 9.173329 25 C 4.908238 4.344035 7.243675 5.582005 5.078655 26 C 9.132787 9.164478 2.511024 10.498168 10.529419 27 C 8.117332 7.584614 2.481763 9.419760 8.956644 28 C 10.328473 10.159085 3.780399 11.686520 11.537128 29 C 9.438695 8.753544 3.761812 10.724024 10.115186 30 C 10.471681 9.980986 4.273523 11.795223 11.355218 31 C 11.817119 11.198706 5.702434 13.126265 12.563280 32 H 2.736680 3.853668 4.308133 3.967047 4.820386 33 H 4.139465 4.492314 3.621950 5.471761 5.749134 34 H 2.893301 4.123661 4.787040 4.170284 5.118489 35 H 4.556250 3.846182 4.094956 5.575467 4.996290 36 H 3.358056 3.006717 5.346574 4.139777 3.847969 37 H 4.535198 4.634397 4.296707 5.496971 5.578609 38 H 4.025843 2.907023 4.931381 5.081926 4.227765 39 H 3.352188 1.084120 6.617661 3.867632 2.148835 40 H 2.153064 3.866924 8.653217 1.083401 3.411543 41 H 3.843046 2.165814 8.928117 3.401213 1.084113 42 H 3.696116 4.790809 7.098823 4.384330 5.356134 43 H 7.578598 8.339942 2.220000 8.920056 9.591818 44 H 5.796424 4.896748 7.946366 6.367209 5.538532 45 H 9.257132 9.556820 2.744613 10.624645 10.895660 46 H 7.353431 6.623536 2.668985 8.611289 7.984441 47 H 11.260536 11.189792 4.656097 12.627199 12.566439 48 H 9.777170 8.834707 4.629357 11.008053 10.163467 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 5.066184 8.852720 0.000000 24 C 7.809716 2.538918 9.807206 0.000000 25 C 2.090210 7.664054 5.632533 7.929535 0.000000 26 C 8.870227 3.028956 11.110116 1.403406 9.064187 27 C 7.950528 3.775383 9.765884 1.402876 7.712789 28 C 9.901815 4.412026 12.214913 2.425638 9.881591 29 C 9.084104 4.957797 11.000757 2.426146 8.653301 30 C 10.003695 5.219397 12.171158 2.803564 9.699152 31 C 11.226942 6.624659 13.441810 4.232496 10.771640 32 H 4.947864 4.212814 4.839810 5.688326 6.038073 33 H 3.203179 3.825425 6.132372 4.644950 3.870535 34 H 2.648282 4.609615 5.110017 6.048095 4.137831 35 H 6.402385 4.867461 5.732684 4.898475 6.521122 36 H 6.148565 5.780413 4.321288 6.397372 6.579730 37 H 7.006132 4.631707 5.936099 5.357906 7.590755 38 H 3.675350 5.669602 5.130669 5.620010 3.139440 39 H 4.682541 7.285310 3.373502 7.429339 4.280766 40 H 5.043506 8.511732 2.162526 9.983868 6.331866 41 H 5.771393 9.439029 2.145171 9.846958 5.543507 42 H 1.081169 6.949735 5.156855 8.202013 3.149769 43 H 7.616507 1.080638 9.823692 2.948555 8.469948 44 H 3.135832 8.481715 6.225756 8.490577 1.081452 45 H 9.039523 2.733274 11.354402 2.164816 9.460975 46 H 7.330251 4.039196 8.859628 2.146829 6.983895 47 H 10.764245 5.072542 13.205900 3.408802 10.804925 48 H 9.396566 5.899253 11.153009 3.409514 8.736411 26 27 28 29 30 26 C 0.000000 27 C 2.414571 0.000000 28 C 1.385070 2.789030 0.000000 29 C 2.789524 1.385984 2.427090 0.000000 30 C 2.412559 2.412186 1.403008 1.401946 0.000000 31 C 3.718539 3.719242 2.452999 2.453301 1.428932 32 H 6.807795 6.142522 8.076110 7.521732 8.393919 33 H 5.735961 4.941170 6.834627 6.180495 7.031279 34 H 7.083684 6.497508 8.300707 7.805061 8.624857 35 H 6.229998 4.695990 7.172184 5.882073 7.028108 36 H 7.686067 6.372431 8.746925 7.612750 8.720269 37 H 6.507986 5.562110 7.608337 6.812962 7.746608 38 H 6.951159 5.264448 7.804051 6.340870 7.543137 39 H 8.818719 7.029791 9.705490 8.106278 9.393523 40 H 11.152923 10.242300 12.390226 11.573962 12.588961 41 H 11.228118 9.500286 12.163208 10.581115 11.873906 42 H 9.193750 8.504976 10.305906 9.694581 10.539068 43 H 2.922808 4.320708 4.258043 5.321417 5.300349 44 H 9.624248 8.122542 10.329220 8.940251 10.019699 45 H 1.084979 3.404375 2.130907 3.874393 3.389185 46 H 3.393246 1.084205 3.873161 2.147745 3.398585 47 H 2.147116 3.873774 1.084756 3.409653 2.159140 48 H 3.874377 2.148457 3.409784 1.084861 2.158050 31 32 33 34 35 31 C 0.000000 32 H 9.794435 0.000000 33 H 8.348048 3.255958 0.000000 34 H 9.985389 2.609058 1.779345 0.000000 35 H 8.270454 3.059387 4.257032 4.745230 0.000000 36 H 10.000167 2.497924 4.714738 4.530238 1.776257 37 H 9.056657 2.475796 4.852311 4.878578 1.774279 38 H 8.709706 4.034596 2.594760 3.459783 3.485469 39 H 10.542492 4.313015 4.528932 4.581968 3.541341 40 H 13.946759 4.492640 6.149574 4.651377 6.445803 41 H 13.019165 5.799736 6.602349 6.118328 5.557382 42 H 11.808653 4.911040 3.588152 2.549140 6.837727 43 H 6.634964 5.145792 4.665960 5.391028 5.924098 44 H 10.994408 6.969548 4.764546 5.189993 7.116345 45 H 4.581925 6.838760 5.937202 7.103072 6.692863 46 H 4.598117 5.576229 4.454514 5.991041 3.842391 47 H 2.675260 8.953353 7.722361 9.140284 8.190366 48 H 2.675867 8.051486 6.671925 8.328673 6.100791 36 37 38 39 40 36 H 0.000000 37 H 1.772512 0.000000 38 H 3.987481 4.818423 0.000000 39 H 3.161840 4.704920 2.419622 0.000000 40 H 4.943301 6.142022 6.059999 4.950941 0.000000 41 H 4.517633 6.285238 4.776518 2.499700 4.300003 42 H 6.413802 7.182963 4.506220 5.348767 4.678940 43 H 6.815870 5.592635 6.664222 8.346083 9.350907 44 H 7.264286 8.336809 3.664303 4.667884 7.152130 45 H 7.993848 6.716312 7.476504 9.323054 11.190294 46 H 5.545143 4.955182 4.354019 6.012097 9.486614 47 H 9.731120 8.519825 8.834232 10.762898 13.292808 48 H 7.860937 7.229077 6.427774 8.081245 11.916086 41 42 43 44 45 41 H 0.000000 42 H 6.228870 0.000000 43 H 10.484160 7.614232 0.000000 44 H 5.814732 4.166749 9.289569 0.000000 45 H 11.665736 9.240323 2.262764 10.104085 0.000000 46 H 8.481581 7.949651 4.791247 7.368440 4.297166 47 H 13.214217 11.120793 4.707747 11.259835 2.453716 48 H 10.525270 10.096977 6.342778 8.903143 4.959220 46 47 48 46 H 0.000000 47 H 4.957912 0.000000 48 H 2.480639 4.305310 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): 0.2741328 0.0625508 0.0595324 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5604119092 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000284 -0.000386 0.000731 Rot= 1.000000 0.000035 -0.000016 0.000019 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3504 3075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1422 445. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700050 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0073 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 0.000011691 0.000010247 0.000029584 2 9 -0.000027330 0.000000564 0.000023355 3 9 0.000047745 0.000007750 0.000009492 4 8 0.000057234 -0.000042166 0.000031629 5 7 -0.000082719 -0.000069833 -0.000140815 6 7 -0.000062261 0.000029016 -0.000005234 7 7 0.000057454 0.000046479 0.000012639 8 7 0.000009994 -0.000021733 0.000049272 9 7 0.000044050 0.000020117 0.000002177 10 6 -0.000008153 0.000091434 -0.000050596 11 6 0.000015498 -0.000095412 0.000047645 12 6 0.000048178 0.000039395 0.000055931 13 6 -0.000008928 -0.000030804 0.000003653 14 6 -0.000002902 -0.000032185 -0.000041455 15 6 -0.000014689 -0.000022522 -0.000022250 16 6 -0.000068890 -0.000007745 -0.000021643 17 6 -0.000051813 0.000008808 -0.000049942 18 6 0.000015578 -0.000031311 0.000048638 19 6 0.000077298 -0.000000533 0.000071857 20 6 0.000034847 0.000014801 -0.000000196 21 6 -0.000003795 0.000080363 0.000127179 22 6 0.000015280 -0.000000664 -0.000029841 23 6 -0.000078006 -0.000001398 -0.000044307 24 6 0.000021670 -0.000014500 0.000051904 25 6 -0.000013020 -0.000044786 -0.000023733 26 6 0.000042173 -0.000003127 0.000053102 27 6 0.000042660 0.000047221 -0.000155794 28 6 0.000004720 -0.000032171 0.000085758 29 6 -0.000056624 0.000003521 -0.000039846 30 6 0.000021667 0.000023337 -0.000027623 31 6 -0.000110552 -0.000039274 0.000000461 32 1 0.000048185 0.000034172 -0.000032980 33 1 -0.000008260 0.000013899 0.000023820 34 1 -0.000008314 0.000006904 -0.000033060 35 1 0.000000957 -0.000004542 -0.000009477 36 1 0.000016506 0.000005214 0.000005389 37 1 -0.000015758 0.000014024 -0.000001385 38 1 -0.000026925 0.000020233 0.000013353 39 1 -0.000006562 0.000002599 0.000004161 40 1 -0.000015258 -0.000006139 0.000005596 41 1 -0.000012428 0.000003303 -0.000017223 42 1 0.000001614 -0.000013203 -0.000012650 43 1 0.000018138 -0.000012863 0.000004339 44 1 0.000007397 -0.000013990 0.000000448 45 1 0.000006856 0.000011497 -0.000006352 46 1 0.000032608 0.000006725 0.000006866 47 1 -0.000002921 -0.000008096 0.000018498 48 1 -0.000013893 0.000007372 -0.000020343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155794 RMS 0.000040164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139483 RMS 0.000025764 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= -2.32D-06 DEPred=-2.24D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 5.8887D-01 5.1665D-02 Trust test= 1.04D+00 RLast= 1.72D-02 DXMaxT set to 3.50D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00336 0.00391 0.00452 0.00689 0.00742 Eigenvalues --- 0.00965 0.01140 0.01269 0.01485 0.01643 Eigenvalues --- 0.01686 0.01694 0.01704 0.01784 0.01853 Eigenvalues --- 0.01976 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02156 0.02171 0.02171 0.02173 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02235 0.02261 Eigenvalues --- 0.02262 0.02273 0.02381 0.02496 0.02511 Eigenvalues --- 0.02556 0.02895 0.03007 0.03840 0.04816 Eigenvalues --- 0.04903 0.05202 0.05511 0.05603 0.05683 Eigenvalues --- 0.05821 0.06652 0.07536 0.09333 0.12803 Eigenvalues --- 0.14544 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16018 0.16067 0.16217 0.16862 Eigenvalues --- 0.17218 0.18615 0.19009 0.21934 0.22304 Eigenvalues --- 0.22549 0.23063 0.23285 0.23622 0.24053 Eigenvalues --- 0.24163 0.24467 0.24704 0.24946 0.24991 Eigenvalues --- 0.25000 0.25000 0.25089 0.25148 0.25544 Eigenvalues --- 0.26690 0.27340 0.28717 0.29140 0.29716 Eigenvalues --- 0.30769 0.31705 0.33035 0.33229 0.34425 Eigenvalues --- 0.34448 0.34490 0.34581 0.34782 0.35010 Eigenvalues --- 0.35315 0.35390 0.35402 0.35469 0.35486 Eigenvalues --- 0.35527 0.35609 0.35743 0.35839 0.35957 Eigenvalues --- 0.36121 0.39543 0.41123 0.41581 0.42278 Eigenvalues --- 0.42843 0.42947 0.44945 0.45487 0.46019 Eigenvalues --- 0.46430 0.46633 0.47324 0.47482 0.47598 Eigenvalues --- 0.47717 0.48030 0.48355 0.49282 0.52041 Eigenvalues --- 0.52710 0.53188 0.55173 0.56604 0.60054 Eigenvalues --- 0.62787 0.65074 1.26040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.58873798D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73791 -0.31177 -0.21353 -0.13390 0.00129 RFO-DIIS coefs: -0.03065 -0.04936 Iteration 1 RMS(Cart)= 0.00359426 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30783 0.00003 -0.00060 0.00045 -0.00015 3.30767 R2 3.23629 0.00001 0.00004 0.00007 0.00011 3.23640 R3 2.55604 0.00001 -0.00018 0.00017 -0.00001 2.55603 R4 2.53350 -0.00005 0.00023 -0.00028 -0.00005 2.53345 R5 2.65592 -0.00003 0.00037 -0.00032 0.00005 2.65597 R6 1.84671 0.00002 0.00012 -0.00004 0.00008 1.84679 R7 2.55370 -0.00001 0.00018 -0.00014 0.00005 2.55375 R8 2.73919 -0.00001 0.00035 -0.00032 0.00003 2.73923 R9 2.53660 0.00005 -0.00028 0.00030 0.00001 2.53661 R10 2.45400 0.00001 0.00013 -0.00011 0.00001 2.45401 R11 2.60261 0.00006 -0.00015 0.00018 0.00003 2.60264 R12 2.50163 -0.00002 -0.00002 -0.00003 -0.00005 2.50159 R13 2.50201 -0.00004 0.00022 -0.00028 -0.00005 2.50196 R14 2.55748 0.00004 -0.00015 0.00015 0.00000 2.55748 R15 2.19820 0.00004 -0.00006 0.00004 -0.00001 2.19819 R16 2.95173 0.00010 -0.00022 0.00055 0.00032 2.95206 R17 2.92380 0.00004 -0.00009 0.00010 0.00001 2.92381 R18 2.90059 0.00011 -0.00033 0.00062 0.00029 2.90089 R19 2.89338 0.00004 -0.00010 0.00026 0.00016 2.89354 R20 2.84538 0.00002 0.00010 0.00001 0.00010 2.84548 R21 2.06805 -0.00006 0.00012 -0.00022 -0.00010 2.06795 R22 2.06547 -0.00000 0.00001 0.00001 0.00002 2.06549 R23 2.05964 -0.00003 0.00013 -0.00016 -0.00003 2.05960 R24 2.63764 0.00006 0.00007 0.00012 0.00019 2.63783 R25 2.63992 0.00007 -0.00027 0.00028 0.00001 2.63993 R26 2.06155 0.00000 -0.00007 0.00005 -0.00003 2.06152 R27 2.06552 -0.00002 0.00008 -0.00012 -0.00004 2.06549 R28 2.06577 -0.00002 0.00004 -0.00007 -0.00003 2.06574 R29 2.61790 -0.00004 0.00005 -0.00015 -0.00010 2.61780 R30 2.62998 -0.00001 0.00016 -0.00012 0.00004 2.63002 R31 2.04869 -0.00001 0.00002 -0.00002 -0.00000 2.04869 R32 2.59594 -0.00003 0.00008 -0.00010 -0.00002 2.59592 R33 2.77821 0.00004 -0.00001 0.00014 0.00013 2.77834 R34 2.62130 0.00005 -0.00006 0.00016 0.00011 2.62140 R35 2.04733 0.00002 -0.00003 0.00006 0.00003 2.04736 R36 2.61973 0.00001 -0.00015 0.00009 -0.00005 2.61967 R37 2.04868 0.00002 -0.00006 0.00009 0.00004 2.04871 R38 2.04311 -0.00001 0.00007 -0.00006 0.00002 2.04313 R39 2.04211 0.00002 -0.00003 0.00007 0.00003 2.04214 R40 2.65205 0.00004 -0.00005 0.00009 0.00004 2.65209 R41 2.65105 0.00014 -0.00022 0.00045 0.00023 2.65128 R42 2.04365 -0.00001 0.00006 -0.00006 0.00000 2.04365 R43 2.61740 -0.00005 -0.00001 -0.00013 -0.00014 2.61727 R44 2.05031 -0.00001 0.00006 -0.00004 0.00003 2.05034 R45 2.61913 -0.00007 0.00012 -0.00023 -0.00010 2.61903 R46 2.04885 -0.00003 0.00005 -0.00012 -0.00007 2.04878 R47 2.65130 0.00009 -0.00011 0.00028 0.00017 2.65147 R48 2.04989 0.00001 0.00000 0.00004 0.00004 2.04993 R49 2.64929 0.00004 -0.00011 0.00013 0.00002 2.64932 R50 2.05009 0.00002 -0.00001 0.00008 0.00007 2.05016 R51 2.70029 -0.00007 0.00014 -0.00022 -0.00008 2.70021 A1 1.56277 0.00001 0.00017 -0.00006 0.00011 1.56288 A2 1.87101 -0.00004 -0.00013 -0.00037 -0.00050 1.87051 A3 2.09723 0.00002 0.00042 -0.00027 0.00015 2.09738 A4 1.90994 0.00004 -0.00019 0.00036 0.00018 1.91011 A5 2.27546 -0.00005 -0.00019 -0.00006 -0.00025 2.27520 A6 1.95722 0.00001 -0.00000 0.00010 0.00010 1.95732 A7 1.79331 -0.00003 0.00046 -0.00051 -0.00004 1.79327 A8 1.79146 0.00000 0.00045 -0.00019 0.00025 1.79172 A9 1.87365 -0.00002 -0.00002 -0.00011 -0.00013 1.87351 A10 1.90497 -0.00001 -0.00005 -0.00042 -0.00046 1.90451 A11 1.93158 0.00001 0.00011 0.00007 0.00018 1.93177 A12 1.91911 0.00001 0.00047 -0.00028 0.00019 1.91931 A13 1.90793 0.00001 -0.00023 0.00035 0.00012 1.90804 A14 1.92592 -0.00001 -0.00026 0.00036 0.00010 1.92602 A15 1.94178 -0.00000 -0.00017 0.00024 0.00006 1.94184 A16 1.97181 0.00001 0.00026 -0.00021 0.00005 1.97186 A17 1.85489 -0.00001 0.00026 -0.00029 -0.00003 1.85486 A18 1.91963 -0.00000 0.00024 -0.00007 0.00017 1.91980 A19 1.89988 0.00000 -0.00035 0.00036 0.00001 1.89989 A20 1.87221 -0.00000 -0.00027 -0.00002 -0.00029 1.87193 A21 1.94719 0.00002 0.00021 -0.00026 -0.00005 1.94714 A22 1.89215 -0.00001 0.00013 -0.00007 0.00006 1.89221 A23 1.87751 -0.00002 -0.00022 0.00004 -0.00019 1.87733 A24 1.89499 0.00001 0.00002 0.00005 0.00007 1.89506 A25 1.94514 -0.00000 -0.00010 0.00013 0.00003 1.94517 A26 1.90589 0.00000 -0.00003 0.00011 0.00008 1.90596 A27 2.14859 0.00004 -0.00053 0.00046 -0.00007 2.14852 A28 2.10555 -0.00001 0.00031 -0.00023 0.00009 2.10563 A29 2.02904 -0.00003 0.00021 -0.00023 -0.00002 2.02902 A30 1.92489 0.00002 -0.00005 0.00005 0.00001 1.92490 A31 1.93107 -0.00000 -0.00004 0.00002 -0.00002 1.93105 A32 1.92009 -0.00001 0.00008 -0.00010 -0.00001 1.92008 A33 1.89968 -0.00000 -0.00004 0.00004 0.00000 1.89968 A34 1.89640 0.00000 0.00002 0.00004 0.00006 1.89645 A35 1.89096 0.00000 0.00003 -0.00006 -0.00003 1.89093 A36 1.98167 -0.00002 -0.00000 -0.00009 -0.00009 1.98157 A37 2.10865 0.00003 -0.00000 0.00016 0.00015 2.10880 A38 2.19249 -0.00001 0.00001 -0.00006 -0.00005 2.19244 A39 2.08294 0.00003 -0.00012 0.00023 0.00011 2.08304 A40 2.04182 -0.00005 0.00030 -0.00036 -0.00006 2.04176 A41 2.15842 0.00001 -0.00018 0.00013 -0.00004 2.15838 A42 2.13443 0.00002 -0.00008 0.00012 0.00003 2.13446 A43 2.05568 -0.00001 0.00021 -0.00022 -0.00001 2.05567 A44 2.09305 -0.00001 -0.00013 0.00010 -0.00002 2.09302 A45 2.00020 -0.00000 0.00003 -0.00003 -0.00001 2.00019 A46 2.07666 0.00006 -0.00007 0.00023 0.00016 2.07682 A47 2.20632 -0.00005 0.00005 -0.00020 -0.00015 2.20616 A48 2.04882 0.00001 -0.00002 0.00005 0.00003 2.04885 A49 2.11059 0.00001 -0.00003 0.00008 0.00005 2.11064 A50 2.12377 -0.00001 0.00005 -0.00013 -0.00008 2.12369 A51 2.06683 -0.00000 -0.00007 0.00004 -0.00003 2.06679 A52 2.12130 0.00001 -0.00009 0.00012 0.00003 2.12133 A53 2.09506 -0.00000 0.00016 -0.00016 0.00000 2.09506 A54 1.92759 -0.00003 -0.00014 -0.00013 -0.00027 1.92732 A55 2.14429 0.00001 0.00020 -0.00004 0.00017 2.14446 A56 2.21127 0.00003 -0.00006 0.00017 0.00011 2.21138 A57 1.92289 0.00000 -0.00019 0.00009 -0.00010 1.92279 A58 2.10659 0.00000 0.00004 0.00006 0.00010 2.10670 A59 2.25369 -0.00001 0.00015 -0.00015 0.00000 2.25369 A60 2.06912 0.00000 -0.00014 0.00009 -0.00005 2.06907 A61 2.08525 -0.00000 -0.00001 0.00003 0.00002 2.08527 A62 2.12882 0.00000 0.00014 -0.00011 0.00003 2.12885 A63 2.12576 -0.00007 0.00019 -0.00038 -0.00019 2.12558 A64 2.08525 0.00005 -0.00005 0.00017 0.00012 2.08537 A65 2.07217 0.00003 -0.00014 0.00020 0.00007 2.07224 A66 2.00244 0.00002 -0.00058 0.00046 -0.00012 2.00232 A67 2.12295 -0.00003 0.00031 -0.00035 -0.00004 2.12291 A68 2.15778 0.00000 0.00027 -0.00011 0.00016 2.15794 A69 2.10989 -0.00002 0.00007 -0.00013 -0.00006 2.10983 A70 2.10087 0.00002 0.00000 0.00009 0.00009 2.10096 A71 2.07240 0.00000 -0.00007 0.00004 -0.00003 2.07237 A72 2.11015 -0.00000 0.00004 -0.00007 -0.00003 2.11012 A73 2.07338 0.00002 0.00003 0.00002 0.00005 2.07343 A74 2.09965 -0.00001 -0.00007 0.00004 -0.00002 2.09963 A75 2.09152 -0.00002 0.00012 -0.00013 -0.00001 2.09152 A76 2.09922 -0.00001 -0.00001 -0.00006 -0.00006 2.09916 A77 2.09244 0.00003 -0.00011 0.00018 0.00007 2.09251 A78 2.09118 -0.00004 0.00013 -0.00019 -0.00006 2.09112 A79 2.09993 0.00000 -0.00006 0.00003 -0.00003 2.09990 A80 2.09208 0.00003 -0.00007 0.00017 0.00010 2.09217 A81 2.09145 0.00006 -0.00022 0.00031 0.00009 2.09153 A82 2.09501 -0.00002 0.00014 -0.00015 -0.00001 2.09500 A83 2.09673 -0.00004 0.00008 -0.00016 -0.00008 2.09665 A84 3.14167 -0.00004 0.00040 -0.00302 -0.00262 3.13905 A85 3.14148 -0.00002 0.00026 -0.00137 -0.00111 3.14036 D1 0.00682 -0.00001 0.00021 -0.00068 -0.00047 0.00635 D2 3.12067 -0.00001 0.00026 -0.00055 -0.00029 3.12038 D3 -0.00446 0.00001 0.00007 0.00027 0.00035 -0.00411 D4 3.13145 0.00001 0.00025 0.00046 0.00071 3.13216 D5 -2.79734 -0.00000 -0.00421 0.00127 -0.00294 -2.80028 D6 -0.71788 -0.00001 -0.00368 0.00064 -0.00304 -0.72092 D7 1.40492 -0.00001 -0.00397 0.00087 -0.00311 1.40181 D8 3.10942 -0.00001 0.00130 -0.00013 0.00118 3.11060 D9 0.00028 -0.00003 0.00006 -0.00120 -0.00114 -0.00086 D10 -0.98781 -0.00001 0.00329 -0.00016 0.00313 -0.98468 D11 1.09803 0.00001 0.00352 -0.00029 0.00323 1.10126 D12 -3.12621 -0.00000 0.00343 -0.00019 0.00325 -3.12296 D13 2.11360 0.00003 0.00483 0.00118 0.00601 2.11961 D14 -2.08374 0.00004 0.00506 0.00104 0.00611 -2.07763 D15 -0.02479 0.00003 0.00497 0.00115 0.00613 -0.01866 D16 -0.00534 0.00002 0.00008 0.00078 0.00086 -0.00448 D17 -3.13889 0.00001 -0.00010 0.00041 0.00031 -3.13858 D18 -3.11010 -0.00001 -0.00134 -0.00043 -0.00178 -3.11188 D19 0.03954 -0.00002 -0.00152 -0.00080 -0.00233 0.03721 D20 -0.00713 0.00001 -0.00043 0.00089 0.00045 -0.00667 D21 -3.11941 0.00001 -0.00049 0.00074 0.00026 -3.11915 D22 0.00364 -0.00001 0.00050 -0.00068 -0.00018 0.00346 D23 -3.13349 -0.00001 -0.00006 -0.00038 -0.00043 -3.13392 D24 0.00491 0.00003 -0.00019 0.00128 0.00109 0.00599 D25 -3.14136 0.00001 0.00007 0.00042 0.00048 -3.14088 D26 0.00773 -0.00000 -0.00018 0.00000 -0.00018 0.00755 D27 3.14090 0.00001 0.00001 0.00039 0.00040 3.14129 D28 -0.00800 -0.00002 0.00024 -0.00083 -0.00060 -0.00859 D29 3.13838 0.00000 -0.00003 0.00005 0.00002 3.13840 D30 -0.91780 -0.00002 -0.00063 -0.00012 -0.00074 -0.91854 D31 1.25135 -0.00001 -0.00025 -0.00019 -0.00043 1.25091 D32 -2.98336 -0.00002 -0.00027 -0.00051 -0.00077 -2.98414 D33 -2.98816 -0.00000 -0.00082 0.00060 -0.00022 -2.98838 D34 -0.81901 0.00000 -0.00044 0.00053 0.00009 -0.81892 D35 1.22947 -0.00000 -0.00046 0.00021 -0.00025 1.22922 D36 1.17824 -0.00001 -0.00064 0.00011 -0.00053 1.17770 D37 -2.93580 -0.00000 -0.00026 0.00004 -0.00022 -2.93602 D38 -0.88732 -0.00001 -0.00028 -0.00028 -0.00057 -0.88789 D39 1.15833 0.00002 0.00028 0.00029 0.00057 1.15890 D40 -0.92583 0.00002 -0.00001 0.00049 0.00048 -0.92535 D41 -3.02573 0.00001 0.00007 0.00025 0.00032 -3.02541 D42 -3.07387 0.00000 0.00050 -0.00026 0.00025 -3.07362 D43 1.12516 -0.00001 0.00020 -0.00005 0.00016 1.12531 D44 -0.97474 -0.00001 0.00029 -0.00029 -0.00000 -0.97475 D45 -0.96789 0.00002 0.00035 0.00024 0.00058 -0.96731 D46 -3.05205 0.00001 0.00005 0.00044 0.00049 -3.05156 D47 1.13123 0.00000 0.00014 0.00020 0.00033 1.13156 D48 -3.09702 0.00001 -0.00065 0.00067 0.00003 -3.09700 D49 0.05062 -0.00000 -0.00040 0.00005 -0.00036 0.05026 D50 1.12605 0.00002 -0.00054 0.00055 0.00001 1.12605 D51 -2.00950 0.00001 -0.00029 -0.00008 -0.00037 -2.00987 D52 -0.98661 0.00001 -0.00081 0.00044 -0.00037 -0.98698 D53 2.16103 -0.00000 -0.00056 -0.00019 -0.00075 2.16028 D54 1.12622 0.00001 0.00042 0.00045 0.00087 1.12709 D55 -0.97655 0.00000 0.00053 0.00035 0.00088 -0.97567 D56 -3.06533 0.00001 0.00046 0.00048 0.00094 -3.06440 D57 -1.07213 -0.00000 0.00003 0.00061 0.00063 -1.07149 D58 3.10829 -0.00001 0.00014 0.00050 0.00064 3.10893 D59 1.01950 0.00000 0.00007 0.00063 0.00070 1.02020 D60 -3.11869 0.00000 0.00042 0.00046 0.00088 -3.11781 D61 1.06173 -0.00000 0.00053 0.00036 0.00089 1.06261 D62 -1.02706 0.00001 0.00046 0.00048 0.00094 -1.02612 D63 1.93553 -0.00001 -0.00151 -0.00029 -0.00180 1.93373 D64 -1.23735 -0.00000 -0.00145 -0.00014 -0.00159 -1.23894 D65 -2.16643 -0.00000 -0.00136 -0.00019 -0.00155 -2.16798 D66 0.94387 -0.00000 -0.00130 -0.00004 -0.00134 0.94253 D67 -0.10273 -0.00000 -0.00180 0.00019 -0.00161 -0.10434 D68 3.00758 0.00000 -0.00174 0.00034 -0.00140 3.00618 D69 -0.00020 0.00000 -0.00015 -0.00007 -0.00022 -0.00042 D70 -3.14086 -0.00000 -0.00009 -0.00019 -0.00028 -3.14114 D71 3.13560 0.00001 -0.00039 0.00053 0.00015 3.13574 D72 -0.00507 0.00000 -0.00032 0.00041 0.00008 -0.00498 D73 3.14025 0.00000 -0.00002 0.00023 0.00021 3.14046 D74 0.00717 0.00000 0.00009 0.00011 0.00021 0.00738 D75 0.00431 -0.00000 0.00021 -0.00035 -0.00015 0.00416 D76 -3.12878 -0.00000 0.00033 -0.00047 -0.00015 -3.12893 D77 -3.13850 -0.00001 0.00026 -0.00031 -0.00005 -3.13855 D78 0.00313 -0.00001 0.00013 -0.00021 -0.00008 0.00305 D79 0.00218 -0.00000 0.00020 -0.00019 0.00001 0.00219 D80 -3.13937 0.00000 0.00007 -0.00008 -0.00002 -3.13939 D81 -0.00080 0.00000 0.00002 0.00009 0.00012 -0.00068 D82 -3.14113 0.00000 -0.00008 0.00012 0.00004 -3.14109 D83 3.13211 0.00000 -0.00010 0.00021 0.00012 3.13223 D84 -0.00822 0.00000 -0.00020 0.00024 0.00004 -0.00818 D85 0.00156 -0.00000 -0.00034 0.00016 -0.00018 0.00138 D86 -3.13373 -0.00000 -0.00053 -0.00005 -0.00058 -3.13431 D87 3.13830 -0.00000 0.00027 -0.00017 0.00010 3.13840 D88 0.00301 -0.00001 0.00008 -0.00039 -0.00030 0.00271 D89 -3.03677 -0.00002 -0.00263 -0.00108 -0.00371 -3.04049 D90 0.10534 -0.00002 -0.00253 -0.00106 -0.00358 0.10175 D91 0.10986 -0.00002 -0.00326 -0.00074 -0.00400 0.10587 D92 -3.03121 -0.00002 -0.00316 -0.00071 -0.00387 -3.03508 D93 -3.14148 -0.00000 0.00016 -0.00010 0.00005 -3.14143 D94 0.00171 -0.00000 0.00006 -0.00010 -0.00004 0.00166 D95 0.00007 -0.00000 0.00029 -0.00021 0.00008 0.00015 D96 -3.13993 -0.00000 0.00019 -0.00021 -0.00002 -3.13994 D97 3.14084 0.00000 -0.00026 0.00015 -0.00011 3.14072 D98 -0.00237 0.00000 -0.00016 0.00015 -0.00002 -0.00238 D99 -0.00199 0.00000 -0.00016 0.00012 -0.00004 -0.00204 D100 3.13799 0.00000 -0.00006 0.00012 0.00006 3.13804 D101 -3.13600 -0.00000 -0.00005 -0.00008 -0.00012 -3.13612 D102 0.01358 -0.00001 -0.00020 -0.00019 -0.00039 0.01319 D103 0.00508 -0.00000 -0.00015 -0.00010 -0.00026 0.00483 D104 -3.12853 -0.00001 -0.00030 -0.00021 -0.00052 -3.12905 D105 3.13706 0.00000 0.00001 0.00008 0.00009 3.13715 D106 -0.00251 0.00000 0.00003 0.00003 0.00006 -0.00244 D107 -0.00403 0.00000 0.00011 0.00011 0.00022 -0.00381 D108 3.13959 0.00000 0.00013 0.00006 0.00019 3.13978 D109 -0.00268 0.00000 0.00010 0.00003 0.00013 -0.00255 D110 -3.14040 -0.00000 -0.00002 -0.00001 -0.00003 -3.14042 D111 3.13106 0.00000 0.00025 0.00014 0.00039 3.13145 D112 -0.00666 0.00000 0.00013 0.00010 0.00023 -0.00643 D113 0.00059 -0.00000 -0.00001 -0.00004 -0.00005 0.00054 D114 -3.13967 -0.00000 -0.00003 -0.00002 -0.00005 -3.13972 D115 3.14013 -0.00000 -0.00003 0.00001 -0.00002 3.14010 D116 -0.00013 0.00000 -0.00005 0.00003 -0.00003 -0.00016 D117 -0.00085 0.00000 0.00000 0.00004 0.00004 -0.00081 D118 -3.14088 -0.00000 -0.00007 0.00001 -0.00007 -3.14094 D119 3.13688 0.00000 0.00012 0.00008 0.00020 3.13708 D120 -0.00314 0.00000 0.00005 0.00004 0.00009 -0.00306 D121 0.00189 -0.00000 -0.00005 -0.00004 -0.00008 0.00180 D122 -3.14128 0.00000 0.00003 0.00000 0.00003 -3.14125 D123 -3.14103 -0.00000 -0.00003 -0.00005 -0.00008 -3.14111 D124 -0.00101 -0.00000 0.00005 -0.00002 0.00003 -0.00097 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.020125 0.000006 NO RMS Displacement 0.003593 0.000004 NO Predicted change in Energy=-7.616295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749320 -1.713502 2.573635 2 9 0 -3.567855 -1.118676 1.743979 3 9 0 -7.012319 -1.114417 -1.422796 4 8 0 -0.871415 0.270208 -1.266513 5 7 0 -2.119038 2.043551 0.708153 6 7 0 1.547413 -1.022454 0.238917 7 7 0 -1.809836 2.735722 -0.410566 8 7 0 -3.473822 3.763969 0.710363 9 7 0 8.646028 0.965835 -1.661551 10 6 0 -1.558608 -0.216535 -0.141249 11 6 0 -0.888393 -1.567812 0.265212 12 6 0 -1.429167 0.805679 1.012959 13 6 0 -3.037026 -0.462479 -0.473322 14 6 0 -0.806212 -2.527044 -0.925452 15 6 0 0.476057 -1.386970 0.875868 16 6 0 -3.968308 -0.897527 0.471094 17 6 0 -3.518763 -0.261405 -1.769116 18 6 0 2.649655 -0.972189 1.063155 19 6 0 -5.304584 -1.123613 0.184286 20 6 0 -4.851492 -0.475039 -2.108464 21 6 0 -3.112491 2.668246 1.359784 22 6 0 2.402559 -1.315406 2.370136 23 6 0 -5.723650 -0.902991 -1.119552 24 6 0 3.944551 -0.566133 0.497508 25 6 0 -2.652844 3.755382 -0.365510 26 6 0 5.127029 -0.609026 1.252171 27 6 0 4.008558 -0.121738 -0.831710 28 6 0 6.335934 -0.215947 0.702393 29 6 0 5.212684 0.272999 -1.393015 30 6 0 6.386221 0.229219 -0.627262 31 6 0 7.631276 0.635011 -1.199011 32 1 0 -1.531206 -2.010458 1.032267 33 1 0 -0.369797 1.028780 1.163393 34 1 0 -1.848464 0.415183 1.940091 35 1 0 -0.150318 -2.118702 -1.695610 36 1 0 -1.796996 -2.691843 -1.356562 37 1 0 -0.407100 -3.491858 -0.601717 38 1 0 -1.062906 1.226420 -1.330226 39 1 0 -2.813818 0.064989 -2.525311 40 1 0 -5.990062 -1.459543 0.953095 41 1 0 -5.212189 -0.315575 -3.118321 42 1 0 -3.528032 2.300359 2.287647 43 1 0 3.085594 -1.350396 3.206828 44 1 0 -2.665853 4.515022 -1.135135 45 1 0 5.110193 -0.959222 2.278957 46 1 0 3.096020 -0.089774 -1.416238 47 1 0 7.244110 -0.254168 1.294419 48 1 0 5.250957 0.616681 -2.421324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436231 0.000000 3 F 8.750623 4.678976 0.000000 4 O 4.616126 4.273505 6.297009 0.000000 5 N 5.081628 3.629281 6.201443 2.932680 0.000000 6 N 2.562305 5.332957 8.720020 3.128581 4.802440 7 N 5.937199 4.752797 6.550879 2.773453 1.351385 8 N 7.163058 4.991736 6.392964 4.784029 2.189813 9 N 9.352735 12.849971 15.797731 9.551004 11.075361 10 C 3.864975 2.899140 5.673757 1.405479 2.478619 11 C 2.834104 3.093217 6.368470 2.392652 3.840914 12 C 3.678014 2.968420 6.386803 2.407033 1.449536 13 C 5.018507 2.372508 4.138777 2.419888 2.918693 14 C 3.914734 4.090969 6.384248 2.818722 5.028172 15 C 1.750345 4.144734 7.837979 3.025180 4.304778 16 C 5.229006 1.352592 3.591638 3.738132 3.482231 17 C 6.259760 3.616512 3.612825 2.746575 3.661818 18 C 2.538182 6.256389 9.977671 4.401003 5.653419 19 C 6.535037 2.334287 2.345028 4.868321 4.522506 20 C 7.404386 4.111364 2.355445 4.135854 4.662931 21 C 5.965461 3.833502 6.104093 4.203623 1.342317 22 C 1.712628 6.006382 10.152175 5.143762 5.872786 23 C 7.496392 3.590792 1.340644 4.994215 5.001583 24 C 3.979481 7.635132 11.137378 5.196611 6.604691 25 C 7.079688 5.389215 6.621014 4.016433 2.089992 26 C 4.704304 8.723682 12.440846 6.564918 7.735478 27 C 4.975211 8.064124 11.081269 4.914958 6.678854 28 C 6.079019 9.999242 13.546200 7.487243 8.751681 29 C 6.293022 9.427373 12.303516 6.085414 7.829682 30 C 6.767168 10.321009 13.489222 7.285849 8.798555 31 C 8.192051 11.711411 14.749422 8.510781 10.034435 32 H 2.768537 2.334469 6.072300 3.304716 4.109207 33 H 3.280444 3.895667 7.443437 2.594512 2.072884 34 H 3.417771 2.312463 6.349337 3.355287 2.059724 35 H 4.381779 4.950796 6.940467 2.531995 5.194063 36 H 4.784069 3.901813 5.449060 3.104602 5.175975 37 H 3.818732 4.596156 7.067907 3.848464 5.940306 38 H 5.212239 4.607058 6.394029 0.977277 2.436823 39 H 6.469794 4.494048 4.498217 2.323708 3.853921 40 H 6.936131 2.570754 2.609401 5.841168 5.226517 41 H 8.360153 5.195264 2.598735 4.755488 5.456644 42 H 5.872700 3.462219 6.129302 4.879670 2.132138 43 H 2.447643 6.816304 11.111118 6.188299 6.697047 44 H 8.013295 6.390732 7.117942 4.610392 3.131276 45 H 4.435425 8.695984 12.676055 7.061267 7.984100 46 H 4.905362 7.446666 10.160140 3.986545 6.021706 47 H 6.778522 10.855785 14.538537 8.526141 9.658766 48 H 7.116468 9.906193 12.425044 6.239958 8.133045 6 7 8 9 10 6 N 0.000000 7 N 5.081027 0.000000 8 N 6.953050 2.254468 0.000000 9 N 7.612845 10.678134 12.662792 0.000000 10 C 3.231315 2.975142 4.498633 10.384793 0.000000 11 C 2.496248 4.452655 5.942263 10.051715 1.562161 12 C 3.577882 2.428250 3.608830 10.425364 1.547214 13 C 4.673108 3.426139 4.410756 11.829866 1.535083 14 C 3.026400 5.382293 7.026299 10.103806 2.553336 15 C 1.298608 4.886390 6.493158 8.872577 2.558184 16 C 5.522019 4.317040 4.693753 12.928333 2.577862 17 C 5.502502 3.707946 4.727946 12.227012 2.548367 18 C 1.377255 5.983938 7.749363 6.865599 4.441968 19 C 6.852961 5.240380 5.245656 14.226472 3.867958 20 C 6.837824 4.737459 5.273799 13.581564 3.844456 21 C 6.049157 2.199001 1.323978 12.259259 3.604110 22 C 2.314992 6.472110 7.942717 7.774282 4.817200 23 C 7.397842 5.390810 5.494618 14.500825 4.333114 24 C 2.453848 6.696254 8.592284 5.395586 5.551125 25 C 6.390243 1.323782 1.353360 11.710073 4.125987 26 C 3.743162 7.878587 9.663916 4.832527 6.840571 27 C 2.831037 6.495856 8.571040 4.835037 5.610621 28 C 4.878032 8.735250 10.586364 3.510182 7.939491 29 C 4.216114 7.506397 9.595127 3.512831 6.903402 30 C 5.072575 8.573497 10.559552 2.592120 7.972152 31 C 6.467474 9.704083 11.694413 1.163232 9.289670 32 H 3.329181 4.968463 6.100933 10.940341 2.143840 33 H 2.955995 2.732162 4.161907 9.448247 2.160132 34 H 4.061129 3.303329 3.920254 11.108979 2.194324 35 H 2.797579 5.288740 7.172183 9.321547 2.831530 36 H 4.064171 5.509405 6.982939 11.069253 2.767845 37 H 3.259562 6.386467 7.985823 10.146596 3.502248 38 H 3.785949 1.918768 4.051626 9.718080 1.934298 39 H 5.276724 3.551470 4.958593 11.527605 2.708977 40 H 7.583840 6.077344 5.803056 15.064328 4.730797 41 H 7.580432 5.312096 5.858620 13.993369 4.713961 42 H 6.403008 3.228326 2.152421 12.867978 4.014090 43 H 3.358875 7.331243 8.684181 7.744964 5.836426 44 H 7.092479 2.103253 2.150060 11.867287 4.959983 45 H 4.105992 8.292946 9.922416 5.633434 7.133154 46 H 2.451044 5.749975 7.908007 5.654828 4.827756 47 H 5.844374 9.686091 11.461266 3.491639 8.919103 48 H 4.845605 7.641223 9.789518 3.496522 7.229327 11 12 13 14 15 11 C 0.000000 12 C 2.546571 0.000000 13 C 2.526622 2.530309 0.000000 14 C 1.531196 3.905452 3.073008 0.000000 15 C 1.505765 2.907986 3.875145 2.487717 0.000000 16 C 3.158726 3.105120 1.395878 3.821586 4.489519 17 C 3.572679 3.639371 1.396991 3.633568 4.921526 18 C 3.675495 4.449733 5.912606 4.279620 2.220732 19 C 4.439212 4.407689 2.451809 4.841125 5.827817 20 C 4.747067 4.805812 2.442567 4.687700 6.174191 21 C 4.908042 2.534368 3.628692 6.126358 5.436600 22 C 3.914688 4.585091 6.196920 4.756593 2.439133 23 C 5.073389 5.090161 2.798145 5.182318 6.530873 24 C 4.941121 5.569956 7.049516 5.332892 3.584325 25 C 5.643358 3.478262 4.236694 6.572097 6.146123 26 C 6.170791 6.711358 8.345693 6.604861 4.730575 27 C 5.222499 5.816508 7.062918 5.382964 4.122524 28 C 7.362714 7.838173 9.449627 7.681230 5.978256 29 C 6.584941 7.084254 8.333336 6.654770 5.508082 30 C 7.546246 8.006430 9.449853 7.708242 6.308843 31 C 8.920826 9.328107 10.749129 9.014690 7.719501 32 H 1.094311 2.818051 2.632590 2.150614 2.107677 33 H 2.796061 1.093009 3.466525 4.147000 2.575652 34 H 2.767530 1.089895 2.829758 4.237254 3.127894 35 H 2.166347 4.186145 3.545441 1.090910 2.745957 36 H 2.172362 4.240589 2.699602 1.093008 3.442849 37 H 2.164524 4.703257 4.013743 1.093142 2.719150 38 H 3.222361 2.408669 2.735657 3.783944 3.750342 39 H 3.763020 3.871076 2.130424 3.648104 4.949695 40 H 5.148974 5.092797 3.427714 5.616120 6.466988 41 H 5.631307 5.712788 3.427673 5.395545 7.032609 42 H 5.101047 2.874740 3.936662 6.405945 5.623365 43 H 4.949035 5.463038 7.198498 5.797102 3.499199 44 H 6.490085 4.461269 5.035006 7.286489 6.982065 45 H 6.356775 6.890636 8.613883 6.908702 4.860746 46 H 4.570275 5.213458 6.216289 4.626940 3.714926 47 H 8.301960 8.742324 10.434082 8.654564 6.874952 48 H 7.048483 7.513594 8.581956 6.986411 6.138874 16 17 18 19 20 16 C 0.000000 17 C 2.371768 0.000000 18 C 6.644814 6.824687 0.000000 19 C 1.385282 2.783584 8.004078 0.000000 20 C 2.759100 1.391748 8.159260 2.425417 0.000000 21 C 3.773186 4.305569 6.822249 4.534893 4.993306 22 C 6.661001 7.301122 1.373700 8.013413 8.566524 23 C 2.368842 2.386439 8.653395 1.387186 1.386272 24 C 7.919840 7.805863 1.470236 9.271214 9.174408 25 C 4.907130 4.342178 7.246206 5.580197 5.076259 26 C 9.133372 9.165082 2.510975 10.498749 10.530085 27 C 8.119701 7.586751 2.482015 9.421816 8.958538 28 C 10.329349 10.159993 3.780304 11.687341 11.538047 29 C 9.441168 8.755867 3.761966 10.726199 10.117265 30 C 10.473405 9.982647 4.273501 11.796766 11.356765 31 C 11.818980 11.200533 5.702371 13.127938 12.564983 32 H 2.737334 3.854519 4.307964 3.967864 4.821411 33 H 4.139954 4.492234 3.623674 5.472071 5.749096 34 H 2.893942 4.123819 4.788203 4.170792 5.118737 35 H 4.556636 3.847256 4.094524 5.575902 4.997311 36 H 3.357751 3.006944 5.346489 4.139654 3.848315 37 H 4.534719 4.634770 4.297008 5.496520 5.578898 38 H 4.024584 2.904734 4.934092 5.080181 4.225399 39 H 3.352272 1.084118 6.618335 3.867636 2.148838 40 H 2.153062 3.866948 8.654152 1.083418 3.411559 41 H 3.843151 2.165868 8.928857 3.401276 1.084132 42 H 3.704077 4.797921 7.097377 4.393614 5.364715 43 H 7.579371 8.340470 2.220004 8.920890 9.592492 44 H 5.794139 4.893224 7.949628 6.363802 5.533994 45 H 9.256963 9.556816 2.744557 10.624606 10.895828 46 H 7.356577 6.626411 2.669323 8.613980 7.986898 47 H 11.260999 11.190386 4.655970 12.627670 12.567099 48 H 9.780275 8.837670 4.629566 11.010781 10.166081 21 22 23 24 25 21 C 0.000000 22 C 6.877940 0.000000 23 C 5.071389 8.853434 0.000000 24 C 7.810670 2.538875 9.808286 0.000000 25 C 2.090403 7.665099 5.630175 7.933846 0.000000 26 C 8.868020 3.028457 11.110748 1.403428 9.065946 27 C 7.955878 3.775697 9.767757 1.402998 7.721637 28 C 9.900679 4.411531 12.215771 2.425555 9.884836 29 C 9.089755 4.957937 11.002779 2.426187 8.663099 30 C 10.006134 5.219178 12.172642 2.803469 9.706031 31 C 11.229871 6.624380 13.443430 4.232359 10.779358 32 H 4.949545 4.212778 4.840805 5.688230 6.037944 33 H 3.201373 3.825885 6.132480 4.647661 3.870944 34 H 2.647794 4.609889 5.110388 6.050046 4.137603 35 H 6.405059 4.867521 5.733396 4.897774 6.522015 36 H 6.151391 5.780927 4.321433 6.396998 6.578858 37 H 7.008102 4.632822 5.936000 5.357708 7.590892 38 H 3.676386 5.671244 5.128480 5.623921 3.139144 39 H 4.686162 7.285704 3.373465 7.430431 4.278978 40 H 5.048212 8.512631 2.162543 9.985104 6.330181 41 H 5.776275 9.439662 2.145164 9.847990 5.540840 42 H 1.081177 6.946400 5.166352 8.201273 3.149966 43 H 7.614283 1.080654 9.824485 2.948439 8.471141 44 H 3.136031 8.483491 6.221352 8.495946 1.081455 45 H 9.034154 2.732483 11.354523 2.164902 9.459675 46 H 7.338840 4.039763 8.862049 2.146939 6.995619 47 H 10.761225 5.071884 13.206477 3.408735 10.806551 48 H 9.404944 5.899527 11.155538 3.409593 8.749165 26 27 28 29 30 26 C 0.000000 27 C 2.414743 0.000000 28 C 1.384997 2.789090 0.000000 29 C 2.789680 1.385930 2.427240 0.000000 30 C 2.412568 2.412105 1.403097 1.401957 0.000000 31 C 3.718491 3.719095 2.453034 2.453218 1.428890 32 H 6.807677 6.142529 8.075950 7.521717 8.393797 33 H 5.736322 4.947133 6.835839 6.186317 7.034879 34 H 7.083766 6.501990 8.301481 7.809586 8.627625 35 H 6.230484 4.693659 7.172333 5.879931 7.027122 36 H 7.686724 6.370664 8.747222 7.610994 8.719490 37 H 6.509547 5.559554 7.609257 6.810453 7.745726 38 H 6.953627 5.271224 7.807355 6.347912 7.548381 39 H 8.819337 7.031925 9.706438 8.108643 9.395226 40 H 11.153589 10.244397 12.391108 11.576159 12.590545 41 H 11.228836 9.502018 12.164166 10.583057 11.875407 42 H 9.189495 8.508650 10.302555 9.698328 10.539389 43 H 2.921946 4.321024 4.257215 5.321511 5.299959 44 H 9.627259 8.132612 10.333960 8.951682 10.028264 45 H 1.084993 3.404589 2.130834 3.874565 3.389210 46 H 3.393380 1.084169 3.873185 2.147653 3.398480 47 H 2.147031 3.873856 1.084777 3.409824 2.159281 48 H 3.874569 2.148416 3.409993 1.084897 2.158150 31 32 33 34 35 31 C 0.000000 32 H 9.794293 0.000000 33 H 8.351837 3.256229 0.000000 34 H 9.988381 2.609316 1.779387 0.000000 35 H 8.269386 3.059393 4.257783 4.745798 0.000000 36 H 9.999254 2.498286 4.714881 4.530362 1.776230 37 H 9.055567 2.475493 4.853160 4.878861 1.774287 38 H 8.715261 4.034608 2.595688 3.459795 3.486570 39 H 10.544381 4.313807 4.528649 4.581960 3.542759 40 H 13.948461 4.493459 6.150069 4.652053 6.446142 41 H 13.020828 5.800832 6.602206 6.118512 5.558590 42 H 11.809332 4.913902 3.585430 2.548653 6.841301 43 H 6.634492 5.145798 4.666458 5.391365 5.924130 44 H 11.004064 6.968998 4.765395 5.189780 7.116765 45 H 4.581888 6.838678 5.935228 7.101178 6.694368 46 H 4.597940 5.576327 4.462907 5.997320 3.838399 47 H 2.675393 8.953181 7.722351 9.140013 8.191113 48 H 2.675874 8.051515 6.679289 8.334526 6.097767 36 37 38 39 40 36 H 0.000000 37 H 1.772463 0.000000 38 H 3.986524 4.819020 0.000000 39 H 3.162282 4.705705 2.417197 0.000000 40 H 4.943166 6.141434 6.058451 4.950963 0.000000 41 H 4.518185 6.285774 4.774054 2.499736 4.300021 42 H 6.418631 7.185987 4.507682 5.354581 4.688228 43 H 6.816428 5.593727 6.665950 8.346483 9.351939 44 H 7.262427 8.336463 3.663659 4.664469 7.148880 45 H 7.995514 6.719602 7.477325 9.323087 11.190349 46 H 5.542195 4.950704 4.363075 6.014995 9.489304 47 H 9.731986 8.521677 8.836709 10.763555 13.293335 48 H 7.858352 7.225280 6.436392 8.084292 11.918806 41 42 43 44 45 41 H 0.000000 42 H 6.237306 0.000000 43 H 10.484826 7.610056 0.000000 44 H 5.809606 4.166955 9.291658 0.000000 45 H 11.666040 9.232761 2.261187 10.103973 0.000000 46 H 8.483774 7.956730 4.791870 7.381215 4.297360 47 H 13.214971 11.115357 4.706621 11.263005 2.453572 48 H 10.527694 10.103456 6.343050 8.917804 4.959429 46 47 48 46 H 0.000000 47 H 4.957957 0.000000 48 H 2.480531 4.305553 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): 0.2741579 0.0625155 0.0595211 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.3532319643 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000024 -0.000128 0.000030 Rot= 1.000000 -0.000040 0.000012 0.000017 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2275 2115. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2895 1266. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700117 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0073 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 0.000035599 -0.000040817 0.000078411 2 9 0.000001052 0.000009521 0.000006375 3 9 0.000026719 0.000000918 0.000000409 4 8 -0.000003704 -0.000096028 0.000001920 5 7 0.000025851 -0.000056835 -0.000058705 6 7 -0.000020099 0.000001129 -0.000044748 7 7 -0.000060656 -0.000039398 0.000025221 8 7 -0.000101185 0.000049005 0.000012821 9 7 0.000020800 0.000008543 -0.000109929 10 6 0.000032628 0.000057571 -0.000077713 11 6 -0.000006620 -0.000036335 0.000046898 12 6 0.000022565 -0.000000051 0.000057809 13 6 0.000009489 -0.000029321 0.000081560 14 6 0.000004909 0.000022501 0.000006398 15 6 0.000003481 0.000032016 -0.000073869 16 6 -0.000002894 0.000016719 -0.000049776 17 6 -0.000031484 -0.000005795 -0.000032133 18 6 0.000031958 -0.000012583 0.000013417 19 6 0.000026292 -0.000007404 0.000024300 20 6 0.000048022 0.000022332 -0.000009951 21 6 0.000022120 0.000077813 -0.000022754 22 6 -0.000038716 0.000007715 -0.000024917 23 6 -0.000062137 -0.000003589 0.000006374 24 6 -0.000028148 0.000004325 0.000000014 25 6 0.000051350 0.000006085 0.000079840 26 6 -0.000008388 -0.000009117 0.000035232 27 6 0.000007909 -0.000000539 -0.000028415 28 6 0.000076617 0.000000444 0.000014106 29 6 -0.000027903 0.000002327 -0.000027736 30 6 -0.000034677 0.000001662 -0.000099494 31 6 -0.000011929 -0.000009767 0.000220150 32 1 0.000001788 0.000018830 -0.000022909 33 1 -0.000001977 -0.000011525 0.000017685 34 1 -0.000007838 0.000000335 -0.000007389 35 1 0.000004851 -0.000001950 -0.000016905 36 1 0.000004721 0.000007446 0.000005190 37 1 -0.000003421 0.000008228 0.000002498 38 1 0.000005121 0.000026243 0.000000506 39 1 -0.000007004 -0.000003233 -0.000004290 40 1 -0.000004586 -0.000001282 0.000000361 41 1 -0.000004988 0.000002862 -0.000004387 42 1 0.000011302 -0.000015136 -0.000021059 43 1 -0.000008938 -0.000008406 0.000001925 44 1 -0.000001369 -0.000007944 0.000012454 45 1 0.000009497 0.000014482 -0.000021397 46 1 0.000005857 0.000002470 0.000005205 47 1 -0.000007182 -0.000003275 -0.000003280 48 1 -0.000004654 -0.000001193 0.000004676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220150 RMS 0.000037338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188540 RMS 0.000024183 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= -6.71D-07 DEPred=-7.62D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.67D-02 DXMaxT set to 3.50D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00168 0.00346 0.00398 0.00683 0.00731 Eigenvalues --- 0.00968 0.01138 0.01268 0.01483 0.01603 Eigenvalues --- 0.01683 0.01694 0.01784 0.01813 0.01971 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02153 Eigenvalues --- 0.02168 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02225 0.02234 0.02259 0.02261 Eigenvalues --- 0.02273 0.02372 0.02408 0.02500 0.02520 Eigenvalues --- 0.02727 0.02868 0.03762 0.04205 0.04810 Eigenvalues --- 0.04927 0.05349 0.05602 0.05683 0.05758 Eigenvalues --- 0.05830 0.06628 0.07787 0.09335 0.12799 Eigenvalues --- 0.14532 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16014 0.16066 0.16076 0.16208 0.17020 Eigenvalues --- 0.17374 0.18689 0.19163 0.21910 0.22289 Eigenvalues --- 0.22567 0.23042 0.23279 0.23632 0.24146 Eigenvalues --- 0.24168 0.24605 0.24714 0.24944 0.24991 Eigenvalues --- 0.25000 0.25086 0.25120 0.25227 0.25851 Eigenvalues --- 0.26717 0.27502 0.28737 0.29285 0.29820 Eigenvalues --- 0.31683 0.32020 0.33114 0.33701 0.34422 Eigenvalues --- 0.34447 0.34486 0.34581 0.34811 0.35088 Eigenvalues --- 0.35390 0.35397 0.35420 0.35472 0.35487 Eigenvalues --- 0.35542 0.35612 0.35732 0.35846 0.35959 Eigenvalues --- 0.36557 0.39878 0.41200 0.41587 0.42268 Eigenvalues --- 0.42851 0.43069 0.44813 0.45737 0.45993 Eigenvalues --- 0.46616 0.46654 0.47232 0.47497 0.47547 Eigenvalues --- 0.47838 0.48050 0.48388 0.49257 0.52359 Eigenvalues --- 0.52705 0.53401 0.55214 0.56579 0.60610 Eigenvalues --- 0.62980 0.65447 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.05478367D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79868 0.97348 -0.43815 -0.23201 -0.10306 RFO-DIIS coefs: 0.03764 -0.01984 -0.01674 Iteration 1 RMS(Cart)= 0.00204615 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30767 0.00006 -0.00033 0.00027 -0.00006 3.30761 R2 3.23640 -0.00003 0.00014 -0.00011 0.00004 3.23643 R3 2.55603 0.00000 -0.00003 0.00002 -0.00001 2.55602 R4 2.53345 -0.00003 0.00004 -0.00006 -0.00002 2.53342 R5 2.65597 -0.00002 0.00021 -0.00019 0.00002 2.65599 R6 1.84679 0.00002 0.00008 -0.00003 0.00005 1.84684 R7 2.55375 -0.00007 0.00023 -0.00025 -0.00002 2.55373 R8 2.73923 0.00004 0.00020 -0.00013 0.00007 2.73930 R9 2.53661 0.00005 -0.00018 0.00020 0.00001 2.53663 R10 2.45401 0.00001 -0.00002 0.00002 0.00000 2.45401 R11 2.60264 0.00003 -0.00012 0.00010 -0.00002 2.60261 R12 2.50159 0.00002 -0.00001 0.00001 0.00000 2.50159 R13 2.50196 0.00000 0.00013 -0.00015 -0.00002 2.50193 R14 2.55748 -0.00000 -0.00014 0.00010 -0.00004 2.55744 R15 2.19819 0.00006 -0.00007 0.00007 -0.00001 2.19818 R16 2.95206 -0.00001 0.00002 0.00002 0.00004 2.95210 R17 2.92381 0.00005 -0.00003 0.00005 0.00002 2.92383 R18 2.90089 -0.00000 -0.00030 0.00033 0.00003 2.90092 R19 2.89354 -0.00003 -0.00006 0.00006 0.00000 2.89354 R20 2.84548 -0.00002 0.00008 -0.00006 0.00002 2.84550 R21 2.06795 -0.00002 0.00013 -0.00014 -0.00001 2.06794 R22 2.06549 -0.00000 0.00000 0.00001 0.00001 2.06550 R23 2.05960 -0.00000 0.00013 -0.00012 0.00001 2.05961 R24 2.63783 -0.00003 -0.00002 0.00006 0.00004 2.63787 R25 2.63993 0.00004 -0.00020 0.00018 -0.00003 2.63990 R26 2.06152 0.00001 -0.00008 0.00007 -0.00001 2.06151 R27 2.06549 -0.00001 0.00007 -0.00008 -0.00001 2.06548 R28 2.06574 -0.00001 0.00004 -0.00004 -0.00001 2.06573 R29 2.61780 -0.00001 0.00001 -0.00005 -0.00004 2.61777 R30 2.63002 -0.00002 0.00009 -0.00007 0.00002 2.63004 R31 2.04869 -0.00000 0.00002 -0.00002 0.00000 2.04869 R32 2.59592 0.00000 0.00002 -0.00002 0.00001 2.59592 R33 2.77834 -0.00000 -0.00000 0.00004 0.00004 2.77838 R34 2.62140 0.00002 -0.00002 0.00005 0.00004 2.62144 R35 2.04736 0.00000 -0.00003 0.00003 0.00001 2.04737 R36 2.61967 0.00003 -0.00009 0.00006 -0.00002 2.61965 R37 2.04871 0.00001 -0.00004 0.00005 0.00001 2.04872 R38 2.04313 -0.00002 0.00009 -0.00009 0.00000 2.04313 R39 2.04214 -0.00000 -0.00002 0.00002 -0.00000 2.04214 R40 2.65209 0.00003 -0.00010 0.00011 0.00001 2.65211 R41 2.65128 0.00002 -0.00017 0.00021 0.00003 2.65131 R42 2.04365 -0.00001 0.00007 -0.00008 -0.00000 2.04365 R43 2.61727 0.00002 -0.00002 -0.00001 -0.00003 2.61723 R44 2.05034 -0.00002 0.00008 -0.00008 0.00001 2.05035 R45 2.61903 -0.00001 0.00008 -0.00010 -0.00002 2.61901 R46 2.04878 -0.00001 0.00005 -0.00007 -0.00001 2.04877 R47 2.65147 0.00000 -0.00010 0.00013 0.00003 2.65150 R48 2.04993 -0.00001 0.00001 -0.00001 0.00001 2.04994 R49 2.64932 0.00003 -0.00011 0.00011 -0.00000 2.64931 R50 2.05016 -0.00001 0.00000 0.00001 0.00001 2.05017 R51 2.70021 -0.00004 0.00015 -0.00017 -0.00001 2.70020 A1 1.56288 -0.00002 0.00011 -0.00011 0.00001 1.56289 A2 1.87051 0.00001 0.00024 -0.00043 -0.00019 1.87032 A3 2.09738 0.00007 0.00035 -0.00017 0.00017 2.09756 A4 1.91011 -0.00005 -0.00026 0.00023 -0.00003 1.91008 A5 2.27520 -0.00002 -0.00007 -0.00004 -0.00010 2.27510 A6 1.95732 -0.00003 0.00012 -0.00011 0.00002 1.95734 A7 1.79327 0.00001 0.00062 -0.00060 0.00002 1.79329 A8 1.79172 -0.00009 0.00068 -0.00067 0.00001 1.79173 A9 1.87351 -0.00004 0.00017 -0.00029 -0.00012 1.87339 A10 1.90451 0.00007 0.00013 -0.00013 0.00001 1.90451 A11 1.93177 -0.00000 0.00005 0.00006 0.00011 1.93188 A12 1.91931 -0.00002 0.00037 -0.00031 0.00007 1.91937 A13 1.90804 0.00002 -0.00039 0.00032 -0.00006 1.90798 A14 1.92602 -0.00003 -0.00033 0.00032 -0.00000 1.92601 A15 1.94184 -0.00000 -0.00022 0.00016 -0.00006 1.94178 A16 1.97186 0.00001 0.00026 -0.00025 0.00001 1.97187 A17 1.85486 -0.00001 0.00019 -0.00017 0.00002 1.85488 A18 1.91980 -0.00001 0.00018 -0.00014 0.00004 1.91984 A19 1.89989 0.00001 -0.00021 0.00024 0.00003 1.89992 A20 1.87193 0.00001 -0.00023 0.00019 -0.00004 1.87189 A21 1.94714 0.00008 0.00026 -0.00015 0.00011 1.94725 A22 1.89221 -0.00001 0.00012 -0.00000 0.00012 1.89233 A23 1.87733 -0.00004 -0.00014 -0.00003 -0.00017 1.87716 A24 1.89506 -0.00001 -0.00011 0.00012 0.00001 1.89508 A25 1.94517 -0.00003 -0.00017 0.00009 -0.00008 1.94509 A26 1.90596 0.00001 0.00004 -0.00003 0.00001 1.90597 A27 2.14852 0.00001 -0.00041 0.00033 -0.00008 2.14843 A28 2.10563 0.00000 0.00022 -0.00016 0.00006 2.10570 A29 2.02902 -0.00001 0.00018 -0.00016 0.00002 2.02904 A30 1.92490 0.00002 -0.00027 0.00025 -0.00002 1.92488 A31 1.93105 -0.00001 0.00000 -0.00004 -0.00004 1.93101 A32 1.92008 -0.00001 0.00012 -0.00013 -0.00001 1.92007 A33 1.89968 -0.00000 0.00002 -0.00001 0.00001 1.89969 A34 1.89645 -0.00000 0.00006 -0.00003 0.00004 1.89649 A35 1.89093 0.00001 0.00006 -0.00005 0.00001 1.89094 A36 1.98157 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D43 1.12531 -0.00002 0.00043 -0.00024 0.00019 1.12550 D44 -0.97475 0.00000 0.00055 -0.00034 0.00022 -0.97453 D45 -0.96731 0.00001 0.00022 0.00015 0.00037 -0.96694 D46 -3.05156 -0.00002 -0.00002 0.00016 0.00015 -3.05141 D47 1.13156 -0.00000 0.00011 0.00007 0.00018 1.13174 D48 -3.09700 -0.00002 0.00031 0.00015 0.00046 -3.09653 D49 0.05026 -0.00002 0.00047 -0.00001 0.00046 0.05072 D50 1.12605 0.00002 0.00031 0.00027 0.00058 1.12664 D51 -2.00987 0.00001 0.00047 0.00011 0.00058 -2.00929 D52 -0.98698 0.00005 0.00030 0.00024 0.00054 -0.98644 D53 2.16028 0.00004 0.00046 0.00008 0.00054 2.16082 D54 1.12709 0.00000 0.00039 -0.00007 0.00032 1.12741 D55 -0.97567 -0.00000 0.00054 -0.00020 0.00034 -0.97533 D56 -3.06440 0.00000 0.00038 -0.00003 0.00035 -3.06405 D57 -1.07149 0.00000 0.00008 0.00024 0.00031 -1.07118 D58 3.10893 0.00000 0.00023 0.00011 0.00034 3.10927 D59 1.02020 0.00001 0.00007 0.00028 0.00035 1.02055 D60 -3.11781 -0.00001 0.00037 -0.00005 0.00032 -3.11749 D61 1.06261 -0.00001 0.00052 -0.00017 0.00035 1.06296 D62 -1.02612 -0.00000 0.00036 -0.00001 0.00035 -1.02576 D63 1.93373 0.00001 -0.00074 -0.00000 -0.00074 1.93299 D64 -1.23894 0.00000 -0.00095 0.00022 -0.00073 -1.23967 D65 -2.16798 -0.00000 -0.00070 -0.00009 -0.00078 -2.16877 D66 0.94253 -0.00001 -0.00090 0.00013 -0.00077 0.94176 D67 -0.10434 0.00000 -0.00098 0.00023 -0.00075 -0.10509 D68 3.00618 -0.00000 -0.00119 0.00045 -0.00074 3.00544 D69 -0.00042 0.00001 0.00007 -0.00011 -0.00004 -0.00046 D70 -3.14114 0.00000 -0.00003 -0.00001 -0.00004 -3.14118 D71 3.13574 0.00001 -0.00008 0.00004 -0.00004 3.13570 D72 -0.00498 0.00000 -0.00018 0.00014 -0.00004 -0.00502 D73 3.14046 0.00000 -0.00012 0.00015 0.00003 3.14049 D74 0.00738 0.00000 -0.00001 0.00007 0.00006 0.00743 D75 0.00416 -0.00000 0.00003 -0.00000 0.00003 0.00419 D76 -3.12893 0.00000 0.00014 -0.00008 0.00006 -3.12887 D77 -3.13855 -0.00001 0.00008 -0.00006 0.00002 -3.13854 D78 0.00305 -0.00001 0.00001 -0.00001 -0.00000 0.00305 D79 0.00219 -0.00000 0.00018 -0.00016 0.00001 0.00220 D80 -3.13939 0.00000 0.00010 -0.00011 -0.00001 -3.13940 D81 -0.00068 -0.00000 0.00011 -0.00011 0.00000 -0.00068 D82 -3.14109 0.00000 -0.00006 0.00006 -0.00000 -3.14109 D83 3.13223 -0.00000 -0.00000 -0.00002 -0.00003 3.13220 D84 -0.00818 -0.00000 -0.00017 0.00014 -0.00003 -0.00821 D85 0.00138 0.00001 -0.00034 0.00044 0.00010 0.00148 D86 -3.13431 -0.00000 -0.00051 0.00024 -0.00027 -3.13458 D87 3.13840 0.00001 0.00025 -0.00005 0.00020 3.13860 D88 0.00271 -0.00000 0.00008 -0.00026 -0.00017 0.00253 D89 -3.04049 -0.00001 -0.00136 -0.00073 -0.00209 -3.04258 D90 0.10175 -0.00002 -0.00124 -0.00084 -0.00207 0.09968 D91 0.10587 -0.00001 -0.00198 -0.00021 -0.00219 0.10367 D92 -3.03508 -0.00001 -0.00185 -0.00032 -0.00218 -3.03725 D93 -3.14143 -0.00000 0.00018 -0.00018 -0.00000 -3.14143 D94 0.00166 0.00000 -0.00002 0.00004 0.00002 0.00169 D95 0.00015 -0.00001 0.00025 -0.00024 0.00002 0.00017 D96 -3.13994 -0.00000 0.00005 -0.00001 0.00004 -3.13990 D97 3.14072 0.00000 -0.00032 0.00031 -0.00001 3.14072 D98 -0.00238 0.00000 -0.00011 0.00008 -0.00003 -0.00241 D99 -0.00204 0.00000 -0.00016 0.00015 -0.00000 -0.00204 D100 3.13804 -0.00000 0.00005 -0.00007 -0.00003 3.13802 D101 -3.13612 -0.00000 0.00004 -0.00013 -0.00010 -3.13622 D102 0.01319 -0.00001 -0.00002 -0.00022 -0.00023 0.01296 D103 0.00483 -0.00000 -0.00009 -0.00002 -0.00012 0.00471 D104 -3.12905 -0.00000 -0.00014 -0.00011 -0.00025 -3.12930 D105 3.13715 0.00000 -0.00007 0.00014 0.00007 3.13722 D106 -0.00244 0.00000 -0.00005 0.00011 0.00006 -0.00238 D107 -0.00381 0.00000 0.00005 0.00003 0.00008 -0.00373 D108 3.13978 0.00000 0.00008 -0.00000 0.00008 3.13986 D109 -0.00255 0.00000 0.00007 0.00001 0.00008 -0.00247 D110 -3.14042 -0.00000 -0.00001 -0.00001 -0.00002 -3.14044 D111 3.13145 0.00000 0.00013 0.00009 0.00022 3.13167 D112 -0.00643 0.00000 0.00005 0.00007 0.00012 -0.00631 D113 0.00054 -0.00000 -0.00000 -0.00002 -0.00002 0.00052 D114 -3.13972 0.00000 -0.00001 -0.00002 -0.00002 -3.13974 D115 3.14010 -0.00000 -0.00002 0.00001 -0.00001 3.14009 D116 -0.00016 0.00000 -0.00003 0.00002 -0.00001 -0.00018 D117 -0.00081 -0.00000 -0.00002 -0.00000 -0.00002 -0.00083 D118 -3.14094 -0.00000 -0.00008 0.00000 -0.00008 -3.14102 D119 3.13708 0.00000 0.00006 0.00002 0.00008 3.13716 D120 -0.00306 -0.00000 -0.00000 0.00002 0.00002 -0.00304 D121 0.00180 0.00000 -0.00002 0.00001 -0.00001 0.00179 D122 -3.14125 0.00000 0.00005 0.00000 0.00005 -3.14120 D123 -3.14111 0.00000 -0.00001 0.00000 -0.00001 -3.14112 D124 -0.00097 0.00000 0.00005 -0.00000 0.00005 -0.00092 Item Value Threshold Converged? Maximum Force 0.000189 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.011812 0.000006 NO RMS Displacement 0.002046 0.000004 NO Predicted change in Energy=-7.117855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749209 -1.712464 2.573638 2 9 0 -3.568330 -1.118325 1.743374 3 9 0 -7.011676 -1.115037 -1.424605 4 8 0 -0.871000 0.271205 -1.265969 5 7 0 -2.120363 2.043438 0.709246 6 7 0 1.547678 -1.022417 0.238781 7 7 0 -1.812784 2.735628 -0.409898 8 7 0 -3.474213 3.764597 0.714113 9 7 0 8.645527 0.963580 -1.664857 10 6 0 -1.558595 -0.216076 -0.141172 11 6 0 -0.888194 -1.567391 0.264939 12 6 0 -1.429846 0.805741 1.013480 13 6 0 -3.036844 -0.462321 -0.473843 14 6 0 -0.805849 -2.526203 -0.926055 15 6 0 0.476198 -1.386542 0.875746 16 6 0 -3.968389 -0.897404 0.470329 17 6 0 -3.518137 -0.261537 -1.769833 18 6 0 2.649804 -0.971843 1.063135 19 6 0 -5.304508 -1.123733 0.183071 20 6 0 -4.850719 -0.475437 -2.109629 21 6 0 -3.112226 2.668668 1.362797 22 6 0 2.402497 -1.314429 2.370246 23 6 0 -5.723156 -0.903358 -1.120965 24 6 0 3.944856 -0.566254 0.497455 25 6 0 -2.655081 3.755802 -0.363138 26 6 0 5.126817 -0.606548 1.253081 27 6 0 4.009526 -0.124959 -0.832780 28 6 0 6.335862 -0.214076 0.703221 29 6 0 5.213809 0.269175 -1.394153 30 6 0 6.386830 0.227943 -0.627471 31 6 0 7.632058 0.633179 -1.199221 32 1 0 -1.530959 -2.010364 1.031836 33 1 0 -0.370599 1.029217 1.164271 34 1 0 -1.849208 0.414627 1.940328 35 1 0 -0.149733 -2.117645 -1.695902 36 1 0 -1.796561 -2.690692 -1.357438 37 1 0 -0.406951 -3.491184 -0.602568 38 1 0 -1.063930 1.227126 -1.330122 39 1 0 -2.812965 0.064819 -2.525835 40 1 0 -5.990234 -1.459679 0.951655 41 1 0 -5.211088 -0.316198 -3.119643 42 1 0 -3.526367 2.300852 2.291313 43 1 0 3.085446 -1.349298 3.207010 44 1 0 -2.669096 4.515499 -1.132686 45 1 0 5.109471 -0.954098 2.280760 46 1 0 3.097376 -0.094944 -1.418004 47 1 0 7.243638 -0.250254 1.295999 48 1 0 5.252598 0.610431 -2.423258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436607 0.000000 3 F 8.750669 4.678967 0.000000 4 O 4.615475 4.273469 6.297201 0.000000 5 N 5.081063 3.628055 6.201148 2.933120 0.000000 6 N 2.562280 5.333530 8.719976 3.128536 4.803679 7 N 5.937240 4.750945 6.548720 2.773661 1.351375 8 N 7.161935 4.991108 6.395201 4.785523 2.189822 9 N 9.352962 12.850241 15.796404 9.550015 11.077312 10 C 3.864625 2.899069 5.673749 1.405489 2.478749 11 C 2.834118 3.093633 6.368376 2.392574 3.841059 12 C 3.677462 2.967810 6.386743 2.407058 1.449575 13 C 5.018386 2.372525 4.138753 2.420001 2.918642 14 C 3.915128 4.091367 6.383748 2.818737 5.028297 15 C 1.750314 4.145229 7.837958 3.024898 4.305184 16 C 5.229145 1.352589 3.591620 3.738208 3.481499 17 C 6.259486 3.616522 3.612820 2.746821 3.662310 18 C 2.538189 6.256947 9.977653 4.400677 5.654348 19 C 6.535204 2.334285 2.345021 4.868425 4.521793 20 C 7.404217 4.111382 2.355436 4.136110 4.663222 21 C 5.964155 3.833300 6.106697 4.204918 1.342325 22 C 1.712648 6.006846 10.152206 5.143158 5.872857 23 C 7.496416 3.590811 1.340631 4.994401 5.001339 24 C 3.979509 7.635775 11.137373 5.196486 6.606226 25 C 7.079250 5.387813 6.620552 4.017519 2.090005 26 C 4.704293 8.723984 12.440723 6.564288 7.735619 27 C 4.975292 8.065188 11.081399 4.915702 6.682464 28 C 6.079007 9.999631 13.546075 7.486793 8.752379 29 C 6.293085 9.428425 12.303636 6.086159 7.833413 30 C 6.767204 10.321752 13.489217 7.285990 8.800861 31 C 8.192077 11.712187 14.749441 8.511020 10.036971 32 H 2.768585 2.335145 6.072394 3.304696 4.109108 33 H 3.279802 3.895225 7.443387 2.594427 2.073008 34 H 3.417217 2.311734 6.349309 3.355265 2.059639 35 H 4.381922 4.951168 6.940107 2.532128 5.194490 36 H 4.784479 3.902120 5.448360 3.104491 5.175714 37 H 3.819533 4.596545 7.067122 3.848508 5.940427 38 H 5.212294 4.606467 6.392991 0.977304 2.437506 39 H 6.469347 4.494058 4.498216 2.324024 3.854916 40 H 6.936485 2.570790 2.609355 5.841265 5.225562 41 H 8.359913 5.195286 2.598734 4.755787 5.457183 42 H 5.870858 3.463058 6.133818 4.881056 2.132147 43 H 2.447663 6.816767 11.111193 6.187652 6.697009 44 H 8.013063 6.389078 7.116612 4.611393 3.131279 45 H 4.435401 8.695975 12.675876 7.060219 7.982817 46 H 4.905453 7.448038 10.160392 3.988131 6.026829 47 H 6.778497 10.855982 14.538346 8.525429 9.658665 48 H 7.116553 9.907482 12.425255 6.241221 8.137975 6 7 8 9 10 6 N 0.000000 7 N 5.082951 0.000000 8 N 6.954195 2.254445 0.000000 9 N 7.612324 10.681356 12.664647 0.000000 10 C 3.231638 2.974791 4.499651 10.384475 0.000000 11 C 2.496228 4.452667 5.943008 10.050958 1.562183 12 C 3.578822 2.428397 3.608862 10.426483 1.547226 13 C 4.673263 3.424805 4.412411 11.829180 1.535098 14 C 3.026104 5.382119 7.027409 10.102125 2.553303 15 C 1.298608 4.887187 6.493542 8.872186 2.558221 16 C 5.522340 4.315130 4.694453 12.927999 2.577838 17 C 5.502359 3.706838 4.730927 12.225655 2.548413 18 C 1.377244 5.985805 7.749791 6.865602 4.442090 19 C 6.853161 5.238168 5.246689 14.225863 3.867924 20 C 6.837669 4.735935 5.276948 13.580032 3.844499 21 C 6.049978 2.198972 1.323965 12.260456 3.605197 22 C 2.314979 6.473079 7.941976 7.774754 4.817037 23 C 7.397845 5.388769 5.496822 14.499666 4.333118 24 C 2.453866 6.698965 8.593357 5.395581 5.551436 25 C 6.391937 1.323784 1.353339 11.713015 4.126423 26 C 3.743259 7.879956 9.663080 4.833320 6.840405 27 C 2.830966 6.500852 8.574839 4.834230 5.611648 28 C 4.878096 8.737290 10.586195 3.511299 7.939487 29 C 4.216064 7.511668 9.599192 3.511719 6.904411 30 C 5.072591 8.577266 10.561625 2.592112 7.972667 31 C 6.467497 9.708160 11.696832 1.163229 9.290253 32 H 3.329111 4.968145 6.101422 10.939715 2.143870 33 H 2.957283 2.733083 4.161413 9.449805 2.160155 34 H 4.061920 3.303322 3.920018 11.110274 2.194284 35 H 2.797093 5.289027 7.173640 9.319416 2.831615 36 H 4.063864 5.508452 6.984024 11.067313 2.767608 37 H 3.259333 6.386444 7.986745 10.144986 3.502214 38 H 3.787136 1.919160 4.053038 9.718800 1.934200 39 H 5.276400 3.551165 4.962143 11.525888 2.709053 40 H 7.584162 6.074991 5.803434 15.063991 4.730776 41 H 7.580150 5.310821 5.862363 13.991426 4.714023 42 H 6.403354 3.228303 2.152400 12.868356 4.015475 43 H 3.358864 7.332210 8.683062 7.745902 5.836234 44 H 7.094408 2.103244 2.150055 11.870974 4.960254 45 H 4.106180 8.292848 9.919681 5.634632 7.132568 46 H 2.450859 5.756569 7.913770 5.653618 4.829393 47 H 5.844476 9.687330 11.459927 3.493616 8.918852 48 H 4.845521 7.647857 9.795361 3.494547 7.230725 11 12 13 14 15 11 C 0.000000 12 C 2.546656 0.000000 13 C 2.526594 2.530328 0.000000 14 C 1.531198 3.905512 3.072693 0.000000 15 C 1.505774 2.908277 3.875182 2.487762 0.000000 16 C 3.158904 3.104822 1.395900 3.821589 4.489763 17 C 3.572415 3.639625 1.396977 3.632792 4.921324 18 C 3.675490 4.450373 5.912689 4.279539 2.220733 19 C 4.439298 4.407432 2.451795 4.840973 5.827986 20 C 4.746846 4.805997 2.442562 4.686946 6.174028 21 C 4.908749 2.534349 3.630706 6.127390 5.436794 22 C 3.914710 4.585060 6.196883 4.756835 2.439130 23 C 5.073315 5.090126 2.798133 5.181845 6.530873 24 C 4.941124 5.571002 7.049706 5.332633 3.584350 25 C 5.643824 3.478381 4.236810 6.572680 6.146823 26 C 6.170900 6.711318 8.345564 6.605319 4.730648 27 C 5.222380 5.819076 7.063567 5.381682 4.122507 28 C 7.362781 7.838527 9.449589 7.681439 5.978303 29 C 6.584831 7.086801 8.333986 6.653535 5.508067 30 C 7.546230 8.007933 9.450169 7.707730 6.308866 31 C 8.920816 9.329733 10.749500 9.014132 7.719527 32 H 1.094305 2.817979 2.632717 2.150631 2.107652 33 H 2.796261 1.093015 3.466550 4.147278 2.576083 34 H 2.767467 1.089900 2.829795 4.237126 3.128107 35 H 2.166333 4.186362 3.545269 1.090904 2.745847 36 H 2.172336 4.240375 2.699014 1.093004 3.442870 37 H 2.164518 4.703348 4.013342 1.093138 2.719353 38 H 3.222488 2.409135 2.734928 3.783828 3.750881 39 H 3.762615 3.871529 2.130415 3.647082 4.949323 40 H 5.149174 5.092455 3.427722 5.616148 6.467291 41 H 5.631011 5.713076 3.427673 5.394634 7.032353 42 H 5.101908 2.874651 3.939651 6.407273 5.623276 43 H 4.949057 5.462932 7.198461 5.797371 3.499193 44 H 6.490495 4.461398 5.034680 7.286971 6.982890 45 H 6.357015 6.889535 8.613485 6.909861 4.860894 46 H 4.570029 5.217191 6.217320 4.624738 3.714848 47 H 8.302085 8.742097 10.433869 8.655155 6.875028 48 H 7.048307 7.516939 8.582882 6.984616 6.138838 16 17 18 19 20 16 C 0.000000 17 C 2.371789 0.000000 18 C 6.645107 6.824496 0.000000 19 C 1.385263 2.783584 8.004290 0.000000 20 C 2.759121 1.391759 8.159088 2.425425 0.000000 21 C 3.774438 4.308623 6.822325 4.536536 4.996549 22 C 6.661214 7.300872 1.373704 8.013614 8.566348 23 C 2.368852 2.386435 8.653407 1.387207 1.386260 24 C 7.920217 7.805748 1.470257 9.271480 9.174273 25 C 4.906299 4.343117 7.247530 5.579217 5.076854 26 C 9.133459 9.164730 2.510998 10.498806 10.529779 27 C 8.120461 7.586990 2.482046 9.422352 8.958634 28 C 10.329510 10.159702 3.780314 11.687439 11.537766 29 C 9.441926 8.756121 3.761982 10.726733 10.117365 30 C 10.473878 9.982632 4.273522 11.797092 11.356674 31 C 11.819494 11.200578 5.702385 13.128297 12.564935 32 H 2.737706 3.854429 4.307933 3.968147 4.821370 33 H 4.139748 4.492438 3.624543 5.471873 5.749251 34 H 2.893657 4.124053 4.788829 4.170563 5.118929 35 H 4.556718 3.846654 4.094210 5.575850 4.996728 36 H 3.357596 3.005776 5.346381 4.139350 3.847210 37 H 4.534605 4.633854 4.297138 5.496191 5.577906 38 H 4.023821 2.903892 4.935076 5.079250 4.224467 39 H 3.352295 1.084119 6.617948 3.867637 2.148848 40 H 2.153064 3.866951 8.654518 1.083421 3.411552 41 H 3.843176 2.165885 8.928557 3.401288 1.084136 42 H 3.706778 4.801959 7.096764 4.397073 5.369356 43 H 7.579592 8.340233 2.220012 8.921121 9.592341 44 H 5.792870 4.893557 7.951305 6.362197 5.533837 45 H 9.256804 9.556284 2.744610 10.624501 10.895413 46 H 7.357634 6.626956 2.669331 8.614726 7.987199 47 H 11.260998 11.189962 4.655988 12.627649 12.566721 48 H 9.781259 8.838160 4.629586 11.011483 10.166341 21 22 23 24 25 21 C 0.000000 22 C 6.876931 0.000000 23 C 5.073992 8.853460 0.000000 24 C 7.811270 2.538893 9.808331 0.000000 25 C 2.090381 7.665358 5.629845 7.935990 0.000000 26 C 8.866844 3.028378 11.110630 1.403434 9.066432 27 C 7.958911 3.775812 9.768011 1.403015 7.726438 28 C 9.900082 4.411475 12.215673 2.425547 9.886056 29 C 9.092920 4.958021 11.003029 2.426183 8.668274 30 C 10.007516 5.219207 12.172720 2.803470 9.709367 31 C 11.231509 6.624393 13.443541 4.232353 10.783090 32 H 4.950079 4.212806 4.840922 5.688195 6.038068 33 H 3.200583 3.825848 6.132455 4.649013 3.871188 34 H 2.647538 4.609930 5.110388 6.051048 4.137492 35 H 6.406310 4.867503 5.733069 4.897274 6.523067 36 H 6.152511 5.781160 4.320720 6.396697 6.578979 37 H 7.008919 4.633452 5.935285 5.357564 7.591456 38 H 3.677686 5.671714 5.127483 5.625317 3.140226 39 H 4.689461 7.285257 3.373461 7.430120 4.280834 40 H 5.049279 8.513015 2.162540 9.985515 6.328758 41 H 5.779871 9.439386 2.145153 9.847702 5.541901 42 H 1.081177 6.944632 5.170733 8.201061 3.149941 43 H 7.612904 1.080653 9.824545 2.948463 8.471224 44 H 3.136014 8.484081 6.220244 8.498584 1.081453 45 H 9.031245 2.732317 11.354299 2.164931 9.458415 46 H 7.343675 4.039906 8.862479 2.146938 7.002267 47 H 10.759577 5.071796 13.206286 3.408737 10.806750 48 H 9.409614 5.899648 11.155926 3.409596 8.756074 26 27 28 29 30 26 C 0.000000 27 C 2.414764 0.000000 28 C 1.384980 2.789101 0.000000 29 C 2.789678 1.385921 2.427244 0.000000 30 C 2.412567 2.412108 1.403111 1.401956 0.000000 31 C 3.718459 3.719111 2.453009 2.453248 1.428883 32 H 6.807762 6.142354 8.075984 7.521543 8.393729 33 H 5.736306 4.950337 6.836298 6.189411 7.036706 34 H 7.083787 6.504310 8.301872 7.811922 8.629065 35 H 6.230722 4.692037 7.172329 5.878396 7.026377 36 H 7.687108 6.369372 8.747357 7.609694 8.718897 37 H 6.510541 5.557853 7.609865 6.808806 7.745190 38 H 6.954182 5.274034 7.808231 6.350731 7.550226 39 H 8.818791 7.031986 9.705958 8.108734 9.395032 40 H 11.153812 10.245042 12.391364 11.576801 12.591005 41 H 11.228414 9.501896 12.163748 10.582932 11.875129 42 H 9.187410 8.510829 10.300994 9.700570 10.539817 43 H 2.921766 4.321208 4.257099 5.321662 5.300007 44 H 9.628266 8.138045 10.335797 8.957668 10.032356 45 H 1.084996 3.404627 2.130797 3.874567 3.389200 46 H 3.393386 1.084161 3.873188 2.147659 3.398486 47 H 2.147025 3.873872 1.084781 3.409828 2.159289 48 H 3.874575 2.148406 3.410007 1.084905 2.158155 31 32 33 34 35 31 C 0.000000 32 H 9.794223 0.000000 33 H 8.353769 3.256229 0.000000 34 H 9.989942 2.609065 1.779401 0.000000 35 H 8.268615 3.059387 4.258182 4.745818 0.000000 36 H 9.998600 2.498404 4.714881 4.530015 1.776227 37 H 9.054944 2.475378 4.853562 4.878707 1.774302 38 H 8.717231 4.034638 2.596512 3.460153 3.486695 39 H 10.544261 4.313578 4.529028 4.582337 3.541856 40 H 13.948948 4.493864 6.149805 4.651730 6.446234 41 H 13.020588 5.800718 6.602453 6.118794 5.557838 42 H 11.809971 4.914725 3.584153 2.548313 6.842709 43 H 6.634514 5.145831 4.666301 5.391356 5.924127 44 H 11.008660 6.969031 4.765843 5.189680 7.117795 45 H 4.581830 6.838919 5.933907 7.100177 6.695290 46 H 4.597974 5.576023 4.467520 6.000563 3.835657 47 H 2.675341 8.953285 7.722111 9.139862 8.191492 48 H 2.675932 8.051266 6.683270 8.337558 6.095623 36 37 38 39 40 36 H 0.000000 37 H 1.772465 0.000000 38 H 3.985823 4.819066 0.000000 39 H 3.160865 4.704574 2.416569 0.000000 40 H 4.943096 6.141308 6.057549 4.950967 0.000000 41 H 4.516921 6.284579 4.773169 2.499755 4.300010 42 H 6.420368 7.187001 4.509022 5.358517 4.691153 43 H 6.816709 5.594407 6.666397 8.346047 9.352367 44 H 7.262301 8.336983 3.664551 4.665845 7.146831 45 H 7.996594 6.721703 7.477104 9.322368 11.190423 46 H 5.540054 4.947695 4.367157 6.015392 9.490124 47 H 9.732505 8.522892 8.837129 10.762943 13.293481 48 H 7.856464 7.222786 6.440015 8.084647 11.919592 41 42 43 44 45 41 H 0.000000 42 H 6.242249 0.000000 43 H 10.484574 7.607770 0.000000 44 H 5.809907 4.166935 9.292123 0.000000 45 H 11.665556 9.228895 2.260708 10.103178 0.000000 46 H 8.483814 7.960707 4.792109 7.388490 4.297387 47 H 13.214478 11.112687 4.706424 11.263800 2.453532 48 H 10.527693 10.107173 6.343265 8.925714 4.959438 46 47 48 46 H 0.000000 47 H 4.957966 0.000000 48 H 2.480538 4.305565 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): 0.2740994 0.0625027 0.0595241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.2819792572 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000067 -0.000010 -0.000089 Rot= 1.000000 -0.000029 -0.000008 0.000012 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2542 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3505 3075. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700162 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0073 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 0.000045290 -0.000030008 0.000093144 2 9 -0.000001664 0.000002407 0.000003371 3 9 0.000017152 0.000000177 -0.000003633 4 8 -0.000038950 -0.000056419 -0.000002131 5 7 0.000036612 -0.000042904 -0.000053332 6 7 -0.000021744 0.000006058 -0.000050188 7 7 -0.000031178 -0.000035509 0.000032353 8 7 -0.000095929 0.000072292 0.000034363 9 7 0.000076353 0.000012762 -0.000005627 10 6 0.000031160 0.000053614 -0.000072875 11 6 -0.000006085 -0.000027953 0.000050873 12 6 0.000008891 -0.000010759 0.000052375 13 6 0.000011642 -0.000026280 0.000105530 14 6 0.000005395 0.000025331 0.000017191 15 6 0.000001480 0.000029670 -0.000094489 16 6 0.000013297 0.000024309 -0.000062546 17 6 -0.000031711 -0.000007573 -0.000035425 18 6 0.000044336 -0.000004276 0.000018351 19 6 0.000008816 -0.000009164 0.000012768 20 6 0.000054131 0.000025040 -0.000015732 21 6 0.000005647 0.000047896 -0.000028075 22 6 -0.000047897 -0.000005153 -0.000030101 23 6 -0.000051178 -0.000007805 0.000025963 24 6 -0.000037094 0.000005731 -0.000000468 25 6 0.000043526 -0.000025221 0.000045652 26 6 -0.000019116 -0.000019529 0.000044791 27 6 0.000015078 -0.000010011 -0.000000576 28 6 0.000067009 0.000008982 -0.000002333 29 6 -0.000013722 0.000018619 -0.000058982 30 6 0.000024481 -0.000010177 0.000042099 31 6 -0.000121677 -0.000011020 -0.000008105 32 1 -0.000009866 0.000017747 -0.000021250 33 1 -0.000002149 -0.000008557 0.000011297 34 1 0.000004214 0.000002756 -0.000007299 35 1 0.000006360 -0.000003830 -0.000020152 36 1 0.000006202 0.000003919 0.000004367 37 1 0.000000216 0.000006836 0.000001288 38 1 0.000017870 0.000003859 0.000006394 39 1 -0.000009077 -0.000000715 -0.000006016 40 1 -0.000001897 0.000000018 0.000000603 41 1 -0.000003041 0.000002895 -0.000002720 42 1 0.000013629 -0.000015911 -0.000019578 43 1 -0.000012424 -0.000009366 0.000003011 44 1 -0.000001005 -0.000005397 0.000013266 45 1 0.000007496 0.000013757 -0.000024186 46 1 0.000004983 0.000003513 0.000000682 47 1 -0.000011138 -0.000003058 -0.000003685 48 1 -0.000002726 -0.000001593 0.000009768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121677 RMS 0.000032471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089351 RMS 0.000018752 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= -4.53D-07 DEPred=-7.12D-07 R= 6.37D-01 Trust test= 6.37D-01 RLast= 9.00D-03 DXMaxT set to 3.50D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00166 0.00345 0.00400 0.00697 0.00728 Eigenvalues --- 0.00975 0.01155 0.01270 0.01484 0.01600 Eigenvalues --- 0.01686 0.01724 0.01774 0.01788 0.01977 Eigenvalues --- 0.02061 0.02065 0.02128 0.02134 0.02156 Eigenvalues --- 0.02168 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02227 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02381 0.02498 0.02505 0.02579 Eigenvalues --- 0.02877 0.03080 0.03836 0.04804 0.04937 Eigenvalues --- 0.05243 0.05548 0.05612 0.05683 0.05826 Eigenvalues --- 0.06576 0.07464 0.08061 0.09338 0.12808 Eigenvalues --- 0.14576 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16017 0.16066 0.16085 0.16254 0.17055 Eigenvalues --- 0.17432 0.18759 0.19235 0.21953 0.22283 Eigenvalues --- 0.22587 0.23069 0.23307 0.23665 0.24141 Eigenvalues --- 0.24154 0.24643 0.24823 0.24943 0.24999 Eigenvalues --- 0.25007 0.25098 0.25229 0.25620 0.25900 Eigenvalues --- 0.26570 0.27559 0.28708 0.29213 0.29763 Eigenvalues --- 0.31290 0.31767 0.33060 0.33765 0.34404 Eigenvalues --- 0.34449 0.34458 0.34534 0.34787 0.35064 Eigenvalues --- 0.35382 0.35399 0.35468 0.35471 0.35500 Eigenvalues --- 0.35521 0.35606 0.35776 0.35850 0.35957 Eigenvalues --- 0.36396 0.39810 0.41173 0.41584 0.42285 Eigenvalues --- 0.42846 0.43014 0.44497 0.45548 0.46002 Eigenvalues --- 0.46551 0.46631 0.47351 0.47484 0.47504 Eigenvalues --- 0.48006 0.48111 0.48526 0.49221 0.52305 Eigenvalues --- 0.52832 0.53519 0.55200 0.56435 0.60483 Eigenvalues --- 0.62250 0.65106 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.87010286D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85654 0.16705 0.28232 -0.20087 -0.11237 RFO-DIIS coefs: -0.03057 0.03497 -0.00643 0.00938 Iteration 1 RMS(Cart)= 0.00122571 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30761 0.00008 -0.00003 0.00019 0.00016 3.30778 R2 3.23643 -0.00004 0.00012 -0.00017 -0.00004 3.23639 R3 2.55602 0.00000 0.00006 -0.00003 0.00002 2.55605 R4 2.53342 -0.00002 -0.00008 0.00003 -0.00006 2.53337 R5 2.65599 -0.00003 0.00001 -0.00007 -0.00006 2.65593 R6 1.84684 -0.00000 0.00002 -0.00002 0.00000 1.84684 R7 2.55373 -0.00007 0.00012 -0.00020 -0.00008 2.55365 R8 2.73930 0.00001 0.00001 -0.00002 -0.00000 2.73930 R9 2.53663 0.00004 -0.00002 0.00009 0.00007 2.53669 R10 2.45401 0.00001 -0.00008 0.00007 -0.00001 2.45400 R11 2.60261 0.00003 -0.00004 0.00008 0.00004 2.60265 R12 2.50159 0.00002 -0.00001 0.00002 0.00001 2.50160 R13 2.50193 0.00001 -0.00001 -0.00001 -0.00002 2.50191 R14 2.55744 0.00002 -0.00006 0.00008 0.00002 2.55746 R15 2.19818 0.00007 -0.00004 0.00007 0.00003 2.19821 R16 2.95210 -0.00002 0.00016 -0.00013 0.00003 2.95213 R17 2.92383 0.00003 0.00001 0.00004 0.00006 2.92389 R18 2.90092 -0.00001 -0.00007 0.00009 0.00003 2.90094 R19 2.89354 -0.00003 0.00002 -0.00004 -0.00002 2.89352 R20 2.84550 -0.00002 0.00004 -0.00006 -0.00003 2.84548 R21 2.06794 -0.00002 0.00004 -0.00007 -0.00003 2.06791 R22 2.06550 -0.00000 0.00000 -0.00000 0.00000 2.06550 R23 2.05961 -0.00001 0.00005 -0.00008 -0.00003 2.05959 R24 2.63787 -0.00004 -0.00002 -0.00002 -0.00004 2.63783 R25 2.63990 0.00004 -0.00005 0.00011 0.00006 2.63996 R26 2.06151 0.00001 -0.00004 0.00006 0.00002 2.06153 R27 2.06548 -0.00001 0.00002 -0.00005 -0.00002 2.06545 R28 2.06573 -0.00000 0.00001 -0.00002 -0.00001 2.06572 R29 2.61777 0.00000 -0.00002 -0.00000 -0.00002 2.61775 R30 2.63004 -0.00003 0.00001 -0.00005 -0.00004 2.63000 R31 2.04869 -0.00000 0.00001 -0.00001 -0.00000 2.04869 R32 2.59592 0.00000 -0.00002 0.00001 -0.00001 2.59592 R33 2.77838 -0.00001 0.00002 -0.00001 0.00001 2.77839 R34 2.62144 0.00000 0.00003 0.00000 0.00003 2.62147 R35 2.04737 0.00000 -0.00000 0.00001 0.00001 2.04738 R36 2.61965 0.00003 -0.00002 0.00006 0.00004 2.61969 R37 2.04872 0.00000 -0.00000 0.00002 0.00002 2.04873 R38 2.04313 -0.00002 0.00004 -0.00007 -0.00003 2.04310 R39 2.04214 -0.00000 -0.00000 -0.00000 -0.00000 2.04214 R40 2.65211 0.00003 -0.00006 0.00009 0.00004 2.65214 R41 2.65131 0.00001 -0.00002 0.00007 0.00005 2.65137 R42 2.04365 -0.00001 0.00003 -0.00005 -0.00002 2.04363 R43 2.61723 0.00003 -0.00003 0.00005 0.00002 2.61725 R44 2.05035 -0.00003 0.00005 -0.00008 -0.00004 2.05031 R45 2.61901 -0.00000 0.00000 -0.00003 -0.00003 2.61898 R46 2.04877 -0.00001 0.00001 -0.00003 -0.00002 2.04875 R47 2.65150 0.00000 -0.00002 0.00005 0.00003 2.65152 R48 2.04994 -0.00001 0.00002 -0.00003 -0.00001 2.04993 R49 2.64931 0.00002 -0.00004 0.00007 0.00003 2.64934 R50 2.05017 -0.00001 0.00002 -0.00002 -0.00000 2.05017 R51 2.70020 -0.00003 0.00006 -0.00012 -0.00006 2.70014 A1 1.56289 -0.00002 0.00004 -0.00010 -0.00006 1.56283 A2 1.87032 0.00001 0.00020 -0.00021 -0.00002 1.87031 A3 2.09756 0.00004 0.00012 -0.00003 0.00009 2.09765 A4 1.91008 -0.00003 -0.00011 0.00005 -0.00006 1.91002 A5 2.27510 -0.00001 -0.00000 -0.00002 -0.00002 2.27508 A6 1.95734 -0.00003 0.00012 -0.00015 -0.00003 1.95730 A7 1.79329 0.00000 0.00030 -0.00032 -0.00002 1.79327 A8 1.79173 -0.00009 0.00040 -0.00055 -0.00015 1.79157 A9 1.87339 -0.00002 0.00012 -0.00018 -0.00006 1.87334 A10 1.90451 0.00005 0.00006 0.00019 0.00025 1.90476 A11 1.93188 -0.00001 0.00002 -0.00000 0.00002 1.93190 A12 1.91937 -0.00003 0.00015 -0.00031 -0.00016 1.91921 A13 1.90798 0.00002 -0.00020 0.00014 -0.00006 1.90792 A14 1.92601 -0.00001 -0.00015 0.00016 0.00001 1.92602 A15 1.94178 0.00001 -0.00011 0.00011 0.00000 1.94179 A16 1.97187 0.00000 0.00011 -0.00016 -0.00005 1.97183 A17 1.85488 -0.00001 0.00005 -0.00013 -0.00007 1.85480 A18 1.91984 -0.00002 0.00007 -0.00015 -0.00008 1.91976 A19 1.89992 0.00000 -0.00002 0.00010 0.00008 1.90000 A20 1.87189 0.00002 -0.00011 0.00023 0.00013 1.87201 A21 1.94725 0.00004 0.00012 -0.00004 0.00008 1.94733 A22 1.89233 -0.00000 0.00005 0.00004 0.00009 1.89242 A23 1.87716 -0.00002 -0.00004 -0.00006 -0.00010 1.87706 A24 1.89508 -0.00000 -0.00009 0.00012 0.00003 1.89511 A25 1.94509 -0.00001 -0.00010 0.00002 -0.00008 1.94501 A26 1.90597 0.00000 0.00006 -0.00009 -0.00003 1.90594 A27 2.14843 0.00003 -0.00011 0.00018 0.00007 2.14851 A28 2.10570 -0.00001 0.00006 -0.00009 -0.00004 2.10566 A29 2.02904 -0.00001 0.00005 -0.00009 -0.00004 2.02900 A30 1.92488 0.00002 -0.00021 0.00027 0.00006 1.92494 A31 1.93101 -0.00001 0.00002 -0.00004 -0.00003 1.93099 A32 1.92007 -0.00001 0.00007 -0.00012 -0.00005 1.92002 A33 1.89969 -0.00001 0.00004 -0.00003 0.00001 1.89970 A34 1.89649 -0.00000 0.00006 -0.00005 0.00001 1.89650 A35 1.89094 0.00001 0.00004 -0.00004 -0.00000 1.89094 A36 1.98157 0.00002 -0.00007 0.00010 0.00003 1.98160 A37 2.10885 -0.00002 0.00009 -0.00011 -0.00001 2.10884 A38 2.19240 0.00000 -0.00002 0.00000 -0.00002 2.19238 A39 2.08305 -0.00001 -0.00005 0.00004 -0.00000 2.08304 A40 2.04178 -0.00001 0.00008 -0.00012 -0.00004 2.04174 A41 2.15836 0.00002 -0.00003 0.00008 0.00004 2.15840 A42 2.13446 0.00001 -0.00004 0.00006 0.00002 2.13447 A43 2.05567 0.00001 -0.00010 0.00009 -0.00001 2.05567 A44 2.09302 -0.00001 0.00014 -0.00015 -0.00001 2.09301 A45 2.00018 0.00000 -0.00002 0.00001 -0.00001 2.00017 A46 2.07683 0.00000 -0.00005 0.00007 0.00002 2.07685 A47 2.20616 -0.00000 0.00008 -0.00008 -0.00001 2.20615 A48 2.04886 -0.00000 0.00002 -0.00002 0.00000 2.04887 A49 2.11067 0.00000 0.00002 0.00001 0.00002 2.11069 A50 2.12365 0.00000 -0.00004 0.00001 -0.00003 2.12363 A51 2.06679 0.00000 0.00003 -0.00002 0.00001 2.06680 A52 2.12134 0.00000 0.00003 -0.00001 0.00002 2.12136 A53 2.09506 -0.00000 -0.00006 0.00003 -0.00003 2.09503 A54 1.92734 0.00006 -0.00017 0.00028 0.00012 1.92746 A55 2.14446 -0.00005 0.00008 -0.00022 -0.00013 2.14433 A56 2.21136 -0.00001 0.00008 -0.00007 0.00001 2.21138 A57 1.92277 0.00004 -0.00006 0.00013 0.00007 1.92285 A58 2.10670 -0.00003 0.00010 -0.00017 -0.00007 2.10663 A59 2.25370 -0.00000 -0.00004 0.00004 -0.00000 2.25370 A60 2.06905 0.00001 -0.00001 0.00004 0.00003 2.06908 A61 2.08529 -0.00000 0.00004 -0.00004 0.00000 2.08529 A62 2.12885 -0.00001 -0.00003 -0.00000 -0.00004 2.12881 A63 2.12558 0.00000 0.00006 -0.00007 -0.00002 2.12556 A64 2.08537 -0.00000 -0.00006 0.00006 -0.00000 2.08536 A65 2.07224 -0.00000 0.00000 0.00002 0.00002 2.07226 A66 2.00231 0.00005 -0.00042 0.00053 0.00011 2.00242 A67 2.12290 -0.00002 0.00022 -0.00028 -0.00006 2.12283 A68 2.15797 -0.00003 0.00021 -0.00025 -0.00004 2.15793 A69 2.10984 -0.00000 -0.00000 -0.00001 -0.00001 2.10983 A70 2.10099 0.00001 -0.00003 0.00007 0.00004 2.10103 A71 2.07233 -0.00001 0.00003 -0.00006 -0.00003 2.07230 A72 2.11010 0.00001 -0.00005 0.00006 0.00001 2.11012 A73 2.07341 -0.00000 -0.00008 0.00006 -0.00002 2.07339 A74 2.09966 -0.00001 0.00013 -0.00012 0.00001 2.09967 A75 2.09152 -0.00002 0.00006 -0.00010 -0.00004 2.09148 A76 2.09917 0.00000 0.00004 -0.00004 0.00001 2.09917 A77 2.09250 0.00001 -0.00011 0.00014 0.00003 2.09253 A78 2.09113 -0.00002 0.00009 -0.00014 -0.00005 2.09109 A79 2.09988 0.00001 0.00000 0.00001 0.00002 2.09989 A80 2.09217 0.00001 -0.00010 0.00013 0.00003 2.09220 A81 2.09153 0.00003 -0.00011 0.00018 0.00007 2.09159 A82 2.09495 -0.00000 0.00004 -0.00008 -0.00004 2.09492 A83 2.09670 -0.00002 0.00006 -0.00009 -0.00003 2.09667 A84 3.14192 -0.00006 -0.00032 -0.00050 -0.00081 3.14110 A85 3.14110 0.00001 -0.00001 0.00048 0.00047 3.14157 D1 0.00650 0.00001 0.00008 0.00019 0.00027 0.00677 D2 3.12055 0.00000 -0.00001 0.00009 0.00008 3.12063 D3 -0.00425 -0.00001 0.00006 -0.00031 -0.00025 -0.00449 D4 3.13236 -0.00000 0.00013 -0.00010 0.00002 3.13238 D5 -2.80189 0.00002 -0.00078 0.00068 -0.00010 -2.80198 D6 -0.72251 -0.00000 -0.00050 0.00031 -0.00019 -0.72269 D7 1.40029 0.00001 -0.00063 0.00063 0.00000 1.40029 D8 3.11170 0.00002 0.00036 0.00048 0.00083 3.11254 D9 -0.00089 0.00001 0.00007 0.00026 0.00033 -0.00056 D10 -0.98324 -0.00002 0.00039 -0.00042 -0.00003 -0.98327 D11 1.10286 0.00000 0.00038 -0.00026 0.00012 1.10298 D12 -3.12138 -0.00001 0.00046 -0.00038 0.00009 -3.12129 D13 2.12246 -0.00001 0.00075 -0.00015 0.00060 2.12306 D14 -2.07463 0.00001 0.00074 0.00001 0.00075 -2.07388 D15 -0.01568 -0.00000 0.00082 -0.00011 0.00071 -0.01496 D16 -0.00427 -0.00001 -0.00005 -0.00007 -0.00011 -0.00439 D17 -3.13866 -0.00001 -0.00009 -0.00009 -0.00018 -3.13884 D18 -3.11296 -0.00001 -0.00038 -0.00031 -0.00069 -3.11365 D19 0.03583 -0.00001 -0.00042 -0.00034 -0.00076 0.03508 D20 -0.00679 -0.00001 -0.00020 -0.00001 -0.00022 -0.00701 D21 -3.11929 -0.00000 -0.00010 0.00009 -0.00001 -3.11930 D22 0.00347 0.00000 0.00026 -0.00024 0.00002 0.00349 D23 -3.13400 0.00000 0.00001 0.00004 0.00005 -3.13395 D24 0.00584 -0.00002 -0.00007 -0.00038 -0.00045 0.00539 D25 -3.14073 -0.00000 -0.00001 0.00001 0.00000 -3.14072 D26 0.00727 -0.00000 0.00000 -0.00016 -0.00015 0.00712 D27 3.14132 -0.00000 0.00005 -0.00013 -0.00008 3.14124 D28 -0.00832 0.00001 0.00005 0.00034 0.00039 -0.00793 D29 3.13836 -0.00000 -0.00002 -0.00005 -0.00008 3.13828 D30 -0.91891 0.00002 -0.00026 0.00004 -0.00021 -0.91912 D31 1.25057 0.00000 -0.00017 -0.00018 -0.00035 1.25022 D32 -2.98451 0.00002 -0.00020 -0.00006 -0.00027 -2.98478 D33 -2.98872 -0.00001 -0.00048 0.00010 -0.00038 -2.98910 D34 -0.81924 -0.00003 -0.00039 -0.00013 -0.00052 -0.81976 D35 1.22887 -0.00002 -0.00043 -0.00001 -0.00044 1.22843 D36 1.17737 0.00001 -0.00027 0.00001 -0.00026 1.17711 D37 -2.93634 -0.00001 -0.00018 -0.00022 -0.00039 -2.93674 D38 -0.88823 0.00000 -0.00021 -0.00010 -0.00031 -0.88855 D39 1.15941 0.00002 0.00017 0.00019 0.00036 1.15978 D40 -0.92506 0.00000 0.00010 0.00008 0.00018 -0.92488 D41 -3.02509 0.00001 0.00014 0.00010 0.00024 -3.02486 D42 -3.07321 0.00001 0.00044 -0.00010 0.00035 -3.07286 D43 1.12550 -0.00001 0.00037 -0.00021 0.00016 1.12566 D44 -0.97453 0.00000 0.00041 -0.00018 0.00022 -0.97431 D45 -0.96694 0.00001 0.00020 -0.00003 0.00018 -0.96676 D46 -3.05141 -0.00001 0.00012 -0.00014 -0.00001 -3.05142 D47 1.13174 -0.00000 0.00016 -0.00011 0.00005 1.13179 D48 -3.09653 -0.00001 0.00080 -0.00023 0.00057 -3.09597 D49 0.05072 -0.00001 0.00075 -0.00014 0.00062 0.05134 D50 1.12664 0.00000 0.00075 -0.00010 0.00066 1.12729 D51 -2.00929 0.00000 0.00071 0.00000 0.00071 -2.00858 D52 -0.98644 0.00004 0.00079 0.00010 0.00089 -0.98554 D53 2.16082 0.00004 0.00074 0.00020 0.00094 2.16176 D54 1.12741 0.00000 0.00027 -0.00025 0.00002 1.12743 D55 -0.97533 -0.00000 0.00035 -0.00037 -0.00002 -0.97535 D56 -3.06405 0.00000 0.00025 -0.00022 0.00003 -3.06402 D57 -1.07118 0.00001 0.00015 -0.00002 0.00013 -1.07105 D58 3.10927 0.00000 0.00023 -0.00014 0.00010 3.10936 D59 1.02055 0.00001 0.00013 0.00001 0.00015 1.02069 D60 -3.11749 -0.00001 0.00026 -0.00028 -0.00002 -3.11751 D61 1.06296 -0.00001 0.00034 -0.00040 -0.00006 1.06290 D62 -1.02576 -0.00000 0.00024 -0.00025 -0.00001 -1.02577 D63 1.93299 0.00000 -0.00017 0.00020 0.00003 1.93302 D64 -1.23967 -0.00000 -0.00028 0.00009 -0.00019 -1.23986 D65 -2.16877 0.00000 -0.00018 0.00012 -0.00006 -2.16883 D66 0.94176 -0.00000 -0.00029 0.00001 -0.00028 0.94148 D67 -0.10509 0.00001 -0.00023 0.00029 0.00006 -0.10502 D68 3.00544 0.00000 -0.00034 0.00018 -0.00015 3.00529 D69 -0.00046 0.00000 0.00012 -0.00008 0.00003 -0.00043 D70 -3.14118 0.00000 -0.00003 0.00010 0.00007 -3.14111 D71 3.13570 0.00000 0.00016 -0.00018 -0.00002 3.13568 D72 -0.00502 0.00000 0.00001 0.00001 0.00002 -0.00500 D73 3.14049 0.00000 -0.00005 0.00004 -0.00002 3.14047 D74 0.00743 0.00000 -0.00000 -0.00003 -0.00004 0.00740 D75 0.00419 0.00000 -0.00010 0.00013 0.00003 0.00422 D76 -3.12887 0.00000 -0.00005 0.00006 0.00001 -3.12886 D77 -3.13854 -0.00000 -0.00008 0.00007 -0.00001 -3.13854 D78 0.00305 -0.00000 -0.00009 0.00010 0.00001 0.00306 D79 0.00220 -0.00000 0.00006 -0.00011 -0.00005 0.00215 D80 -3.13940 -0.00000 0.00006 -0.00009 -0.00003 -3.13942 D81 -0.00068 -0.00000 0.00011 -0.00016 -0.00005 -0.00073 D82 -3.14109 0.00000 -0.00000 0.00001 0.00001 -3.14108 D83 3.13220 -0.00000 0.00005 -0.00009 -0.00004 3.13217 D84 -0.00821 0.00000 -0.00005 0.00008 0.00003 -0.00818 D85 0.00148 0.00000 -0.00019 0.00038 0.00018 0.00167 D86 -3.13458 -0.00000 -0.00026 0.00015 -0.00011 -3.13470 D87 3.13860 0.00000 0.00007 0.00008 0.00015 3.13875 D88 0.00253 -0.00000 0.00000 -0.00015 -0.00015 0.00238 D89 -3.04258 -0.00001 -0.00039 -0.00072 -0.00110 -3.04368 D90 0.09968 -0.00001 -0.00031 -0.00088 -0.00118 0.09850 D91 0.10367 -0.00001 -0.00066 -0.00041 -0.00107 0.10260 D92 -3.03725 -0.00001 -0.00058 -0.00057 -0.00115 -3.03841 D93 -3.14143 -0.00000 0.00009 -0.00015 -0.00006 -3.14149 D94 0.00169 0.00000 -0.00005 0.00008 0.00002 0.00171 D95 0.00017 -0.00000 0.00009 -0.00018 -0.00008 0.00008 D96 -3.13990 -0.00000 -0.00005 0.00005 -0.00000 -3.13990 D97 3.14072 0.00000 -0.00017 0.00028 0.00011 3.14083 D98 -0.00241 0.00000 -0.00003 0.00005 0.00003 -0.00239 D99 -0.00204 0.00000 -0.00007 0.00012 0.00005 -0.00199 D100 3.13802 -0.00000 0.00008 -0.00011 -0.00004 3.13798 D101 -3.13622 -0.00000 0.00004 -0.00016 -0.00012 -3.13634 D102 0.01296 -0.00001 0.00004 -0.00025 -0.00021 0.01274 D103 0.00471 -0.00000 -0.00004 -0.00000 -0.00004 0.00467 D104 -3.12930 -0.00000 -0.00004 -0.00009 -0.00013 -3.12943 D105 3.13722 0.00000 -0.00006 0.00016 0.00010 3.13732 D106 -0.00238 0.00000 -0.00005 0.00015 0.00009 -0.00229 D107 -0.00373 -0.00000 0.00002 -0.00000 0.00002 -0.00371 D108 3.13986 -0.00000 0.00003 -0.00001 0.00001 3.13987 D109 -0.00247 0.00000 0.00003 0.00000 0.00003 -0.00243 D110 -3.14044 -0.00000 0.00000 -0.00001 -0.00001 -3.14045 D111 3.13167 0.00000 0.00004 0.00009 0.00012 3.13179 D112 -0.00631 0.00000 0.00001 0.00007 0.00008 -0.00623 D113 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D114 -3.13974 -0.00000 0.00000 -0.00001 -0.00001 -3.13976 D115 3.14009 0.00000 -0.00001 0.00001 0.00001 3.14010 D116 -0.00018 -0.00000 -0.00000 -0.00000 -0.00001 -0.00018 D117 -0.00083 -0.00000 -0.00001 -0.00000 -0.00001 -0.00084 D118 -3.14102 0.00000 -0.00004 0.00002 -0.00002 -3.14104 D119 3.13716 0.00000 0.00002 0.00001 0.00003 3.13719 D120 -0.00304 0.00000 -0.00001 0.00003 0.00002 -0.00301 D121 0.00179 -0.00000 -0.00001 0.00000 -0.00001 0.00178 D122 -3.14120 -0.00000 0.00002 -0.00002 0.00000 -3.14120 D123 -3.14112 0.00000 -0.00001 0.00002 0.00001 -3.14111 D124 -0.00092 -0.00000 0.00002 -0.00001 0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.006047 0.000006 NO RMS Displacement 0.001226 0.000004 NO Predicted change in Energy=-2.520425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749386 -1.712012 2.573763 2 9 0 -3.569183 -1.116954 1.743207 3 9 0 -7.011138 -1.115588 -1.426260 4 8 0 -0.870730 0.271534 -1.265643 5 7 0 -2.121083 2.043341 0.710140 6 7 0 1.547688 -1.022311 0.238646 7 7 0 -1.813689 2.736127 -0.408635 8 7 0 -3.474752 3.764780 0.716395 9 7 0 8.646142 0.961838 -1.665136 10 6 0 -1.558585 -0.215797 -0.141066 11 6 0 -0.888187 -1.567117 0.265105 12 6 0 -1.430254 0.805713 1.013944 13 6 0 -3.036729 -0.462208 -0.474141 14 6 0 -0.805780 -2.525946 -0.925856 15 6 0 0.476237 -1.386195 0.875784 16 6 0 -3.968683 -0.896745 0.469850 17 6 0 -3.517500 -0.262179 -1.770475 18 6 0 2.649868 -0.971576 1.062955 19 6 0 -5.304665 -1.123279 0.182175 20 6 0 -4.849924 -0.476251 -2.110704 21 6 0 -3.112772 2.668359 1.364231 22 6 0 2.402584 -1.313812 2.370157 23 6 0 -5.722799 -0.903640 -1.122167 24 6 0 3.944921 -0.566161 0.497145 25 6 0 -2.655604 3.756577 -0.360864 26 6 0 5.126692 -0.605093 1.253173 27 6 0 4.009804 -0.126529 -0.833660 28 6 0 6.335771 -0.212945 0.703136 29 6 0 5.214089 0.267282 -1.395218 30 6 0 6.386906 0.227389 -0.628123 31 6 0 7.632130 0.632295 -1.200036 32 1 0 -1.530995 -2.009983 1.032004 33 1 0 -0.371086 1.029341 1.165064 34 1 0 -1.849717 0.414161 1.940545 35 1 0 -0.149621 -2.117458 -1.695718 36 1 0 -1.796473 -2.690447 -1.357246 37 1 0 -0.406918 -3.490901 -0.602272 38 1 0 -1.063751 1.227435 -1.329846 39 1 0 -2.812014 0.063733 -2.526374 40 1 0 -5.990718 -1.458809 0.950656 41 1 0 -5.209879 -0.317612 -3.120968 42 1 0 -3.526802 2.299900 2.292524 43 1 0 3.085580 -1.348592 3.206887 44 1 0 -2.669601 4.516750 -1.129930 45 1 0 5.109187 -0.951217 2.281311 46 1 0 3.097800 -0.097569 -1.419146 47 1 0 7.243390 -0.248045 1.296210 48 1 0 5.253049 0.607231 -2.424747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437788 0.000000 3 F 8.751094 4.678950 0.000000 4 O 4.615222 4.273492 6.297183 0.000000 5 N 5.080882 3.626525 6.201263 2.933667 0.000000 6 N 2.562371 5.334326 8.719754 3.128205 4.804207 7 N 5.937171 4.749570 6.548644 2.774500 1.351333 8 N 7.161592 4.989447 6.396482 4.786666 2.189934 9 N 9.352887 12.851162 15.796303 9.550234 11.079022 10 C 3.864672 2.899151 5.673771 1.405457 2.478842 11 C 2.834175 3.094377 6.368290 2.392516 3.841028 12 C 3.677337 2.967068 6.386882 2.407267 1.449573 13 C 5.018605 2.372516 4.138763 2.420002 2.918682 14 C 3.915146 4.092133 6.383258 2.818789 5.028408 15 C 1.750400 4.146123 7.837947 3.024582 4.305255 16 C 5.229846 1.352602 3.591609 3.738198 3.480728 17 C 6.259452 3.616528 3.612796 2.746834 3.663175 18 C 2.538231 6.257833 9.977573 4.400262 5.654748 19 C 6.535889 2.334258 2.345031 4.868415 4.521219 20 C 7.404297 4.111378 2.355432 4.136096 4.663912 21 C 5.963798 3.831518 6.107565 4.205682 1.342360 22 C 1.712624 6.007814 10.152352 5.142660 5.872793 23 C 7.496836 3.590813 1.340601 4.994416 5.001440 24 C 3.979543 7.636609 11.137171 5.196118 6.606911 25 C 7.078945 5.386376 6.621459 4.018696 2.089962 26 C 4.704257 8.724700 12.440534 6.563687 7.735589 27 C 4.975401 8.066116 11.081091 4.915758 6.684267 28 C 6.078992 10.000355 13.545814 7.486286 8.752671 29 C 6.293169 9.429299 12.303229 6.086200 7.835283 30 C 6.767199 10.322508 13.488817 7.285716 8.801961 31 C 8.192039 11.712898 14.748951 8.510763 10.038177 32 H 2.768745 2.336133 6.072476 3.304612 4.108678 33 H 3.279468 3.894696 7.443518 2.594658 2.073075 34 H 3.417150 2.310805 6.349470 3.355354 2.059554 35 H 4.381903 4.951830 6.939507 2.532241 5.194907 36 H 4.784513 3.902716 5.447722 3.104630 5.175732 37 H 3.819514 4.597479 7.066597 3.848520 5.940422 38 H 5.212099 4.606192 6.393001 0.977305 2.438277 39 H 6.469022 4.494068 4.498187 2.324050 3.856327 40 H 6.937405 2.570765 2.609366 5.841262 5.224650 41 H 8.359854 5.195290 2.598718 4.755790 5.458219 42 H 5.870292 3.460988 6.134778 4.881551 2.132090 43 H 2.447595 6.817762 11.111437 6.187142 6.696886 44 H 8.012758 6.387706 7.117582 4.612614 3.131211 45 H 4.435335 8.696616 12.675779 7.059420 7.982027 46 H 4.905588 7.449046 10.160071 3.988613 6.029436 47 H 6.778453 10.856636 14.538089 8.524787 9.658534 48 H 7.116668 9.908402 12.424788 6.241545 8.140501 6 7 8 9 10 6 N 0.000000 7 N 5.083668 0.000000 8 N 6.954810 2.254540 0.000000 9 N 7.612443 10.683397 12.666659 0.000000 10 C 3.231652 2.974984 4.500214 10.384896 0.000000 11 C 2.496198 4.452908 5.943324 10.051114 1.562201 12 C 3.579232 2.428426 3.608958 10.427637 1.547256 13 C 4.673185 3.424831 4.413238 11.829449 1.535112 14 C 3.025855 5.382640 7.028060 10.101980 2.553311 15 C 1.298601 4.887436 6.493709 8.872254 2.558186 16 C 5.522642 4.314336 4.694098 12.928508 2.577883 17 C 5.501863 3.707751 4.733154 12.225527 2.548426 18 C 1.377265 5.986316 7.750105 6.865558 4.442065 19 C 6.853330 5.237460 5.246627 14.226219 3.867962 20 C 6.837182 4.736574 5.279198 13.579780 3.844506 21 C 6.050444 2.198923 1.323955 12.262192 3.605520 22 C 2.314986 6.473071 7.941668 7.774586 4.816922 23 C 7.397694 5.388708 5.498015 14.499700 4.333171 24 C 2.453899 6.699786 8.593990 5.395528 5.551454 25 C 6.392562 1.323790 1.353351 11.714998 4.126926 26 C 3.743342 7.879991 9.662751 4.833046 6.840204 27 C 2.830950 6.502962 8.576918 4.834411 5.612006 28 C 4.878172 8.737663 10.586256 3.510932 7.939367 29 C 4.216047 7.513867 9.601424 3.512016 6.904735 30 C 5.072580 8.578561 10.562820 2.592096 7.972732 31 C 6.467454 9.709579 11.698205 1.163244 9.290313 32 H 3.329145 4.967989 6.101285 10.939854 2.143819 33 H 2.957908 2.733267 4.161330 9.451191 2.160207 34 H 4.062299 3.303252 3.919940 11.111434 2.194244 35 H 2.796778 5.289895 7.174643 9.319252 2.831684 36 H 4.063615 5.508890 6.984737 11.067167 2.767594 37 H 3.259074 6.386891 7.987201 10.144676 3.502193 38 H 3.786970 1.920205 4.054398 9.719310 1.934161 39 H 5.275588 3.552909 4.965130 11.525522 2.709043 40 H 7.584527 6.073938 5.802658 15.064514 4.730828 41 H 7.579467 5.311891 5.865318 13.990917 4.714036 42 H 6.403589 3.228205 2.152385 12.869890 4.015591 43 H 3.358873 7.332105 8.682572 7.745615 5.836118 44 H 7.095049 2.103205 2.150034 11.873074 4.960767 45 H 4.106313 8.292076 9.918346 5.634206 7.132176 46 H 2.450769 5.759661 7.916862 5.653933 4.830050 47 H 5.844566 9.687232 11.459385 3.493008 8.918608 48 H 4.845489 7.650862 9.798540 3.495116 7.231246 11 12 13 14 15 11 C 0.000000 12 C 2.546551 0.000000 13 C 2.526566 2.530373 0.000000 14 C 1.531187 3.905477 3.072490 0.000000 15 C 1.505761 2.908308 3.875174 2.487671 0.000000 16 C 3.159236 3.104517 1.395879 3.821812 4.490173 17 C 3.572077 3.640052 1.397009 3.632003 4.920979 18 C 3.675469 4.450680 5.912656 4.279362 2.220724 19 C 4.439498 4.407257 2.451795 4.840989 5.828297 20 C 4.746558 4.806350 2.442583 4.686172 6.173742 21 C 4.908779 2.534367 3.631232 6.127603 5.436817 22 C 3.914663 4.585014 6.196886 4.756740 2.439099 23 C 5.073283 5.090266 2.798173 5.181457 6.530905 24 C 4.941122 5.571501 7.049655 5.332433 3.584354 25 C 5.644228 3.478387 4.237480 6.573519 6.147018 26 C 6.170944 6.711271 8.345387 6.605458 4.730674 27 C 5.222346 5.820391 7.063679 5.381036 4.122506 28 C 7.362828 7.838713 9.449438 7.681494 5.978333 29 C 6.584790 7.088107 8.334059 6.652912 5.508056 30 C 7.546197 8.008673 9.450088 7.707414 6.308835 31 C 8.920755 9.330520 10.749392 9.013767 7.719465 32 H 1.094289 2.817556 2.632739 2.150668 2.107723 33 H 2.796232 1.093016 3.466607 4.147405 2.576131 34 H 2.767147 1.089886 2.829793 4.236778 3.128107 35 H 2.166375 4.186553 3.545066 1.090914 2.745736 36 H 2.172297 4.240259 2.698733 1.092991 3.442776 37 H 2.164465 4.703219 4.013141 1.093131 2.719265 38 H 3.222454 2.409466 2.734917 3.783864 3.750657 39 H 3.762065 3.872163 2.130439 3.645966 4.948693 40 H 5.149517 5.092140 3.427726 5.616374 6.467795 41 H 5.630610 5.713574 3.427708 5.393639 7.031914 42 H 5.101621 2.874521 3.940031 6.407084 5.623057 43 H 4.949006 5.462855 7.198493 5.797276 3.499161 44 H 6.490993 4.461387 5.035362 7.288006 6.983118 45 H 6.357116 6.888927 8.613222 6.910320 4.860961 46 H 4.569942 5.219111 6.217592 4.623666 3.714815 47 H 8.302149 8.741979 10.433641 8.655377 6.875064 48 H 7.048253 7.518679 8.583064 6.983758 6.138826 16 17 18 19 20 16 C 0.000000 17 C 2.371770 0.000000 18 C 6.645494 6.824075 0.000000 19 C 1.385252 2.783576 8.004585 0.000000 20 C 2.759105 1.391738 8.158697 2.425434 0.000000 21 C 3.773919 4.310248 6.822603 4.536317 4.998144 22 C 6.661694 7.300559 1.373700 8.014067 8.566125 23 C 2.368858 2.386445 8.653377 1.387223 1.386282 24 C 7.920553 7.805269 1.470260 9.271700 9.173780 25 C 4.905880 4.345142 7.247808 5.579015 5.078761 26 C 9.133702 9.164175 2.511006 10.498989 10.529252 27 C 8.120876 7.586589 2.482072 9.422567 8.958120 28 C 10.329752 10.159140 3.780327 11.687595 11.537192 29 C 9.442284 8.755672 3.761995 10.726883 10.116773 30 C 10.474132 9.982079 4.273490 11.797191 11.356033 31 C 11.819702 11.199989 5.702321 13.128337 12.564229 32 H 2.738182 3.854207 4.308000 3.968506 4.821228 33 H 4.139545 4.492809 3.624949 5.471750 5.749561 34 H 2.893343 4.124391 4.789227 4.170402 5.119247 35 H 4.556870 3.845810 4.093954 5.575783 4.995860 36 H 3.357699 3.004859 5.346198 4.139232 3.846287 37 H 4.534894 4.633040 4.296966 5.496264 5.577076 38 H 4.023639 2.904133 4.934786 5.079116 4.224617 39 H 3.352276 1.084119 6.617197 3.867628 2.148823 40 H 2.153071 3.866947 8.655040 1.083426 3.411563 41 H 3.843167 2.165884 8.927962 3.401300 1.084144 42 H 3.706202 4.803362 7.096876 4.396876 5.370855 43 H 7.580116 8.339969 2.220007 8.921651 9.592183 44 H 5.792481 4.895650 7.951554 6.362005 5.535863 45 H 9.257002 9.555704 2.744641 10.624702 10.894920 46 H 7.358136 6.626668 2.669336 8.614971 7.986737 47 H 11.261184 11.189348 4.656002 12.627779 12.566120 48 H 9.781665 8.837787 4.629605 11.011632 10.165757 21 22 23 24 25 21 C 0.000000 22 C 6.876680 0.000000 23 C 5.074800 8.853611 0.000000 24 C 7.811849 2.538889 9.808204 0.000000 25 C 2.090257 7.665024 5.630709 7.936572 0.000000 26 C 8.866600 3.028316 11.110483 1.403453 9.066059 27 C 7.960730 3.775876 9.767840 1.403042 7.728500 28 C 9.900199 4.411443 12.215478 2.425564 9.886052 29 C 9.094853 4.958071 11.002778 2.426201 8.670475 30 C 10.008581 5.219177 12.172439 2.803434 9.710489 31 C 11.232718 6.624331 13.443188 4.232285 10.784379 32 H 4.949675 4.212880 4.841040 5.688264 6.038049 33 H 3.200452 3.825685 6.132591 4.649695 3.871084 34 H 2.647425 4.610046 5.110535 6.051633 4.137352 35 H 6.406840 4.867334 5.732594 4.896983 6.524268 36 H 6.152713 5.781068 4.320183 6.396480 6.579893 37 H 7.008942 4.633396 5.934880 5.357361 7.592154 38 H 3.678695 5.671282 5.127508 5.625094 3.141572 39 H 4.691624 7.284620 3.373467 7.429307 4.283806 40 H 5.048478 8.513726 2.162542 9.985960 6.327978 41 H 5.781946 9.438987 2.145162 9.846973 5.544503 42 H 1.081161 6.944247 5.171574 8.201484 3.149819 43 H 7.612545 1.080652 9.824776 2.948452 8.470702 44 H 3.135887 8.483698 6.221150 8.499133 1.081444 45 H 9.030115 2.732227 11.354200 2.164956 9.457082 46 H 7.346343 4.039974 8.862331 2.146942 7.005431 47 H 10.759189 5.071748 13.206075 3.408754 10.806155 48 H 9.412309 5.899717 11.155657 3.409619 8.759269 26 27 28 29 30 26 C 0.000000 27 C 2.414816 0.000000 28 C 1.384988 2.789146 0.000000 29 C 2.789741 1.385906 2.427319 0.000000 30 C 2.412559 2.412077 1.403125 1.401972 0.000000 31 C 3.718412 3.719045 2.452966 2.453213 1.428851 32 H 6.807895 6.142358 8.076108 7.521536 8.393749 33 H 5.736263 4.952084 6.836563 6.191119 7.037692 34 H 7.083901 6.505578 8.302208 7.813209 8.629884 35 H 6.230786 4.691243 7.172307 5.877641 7.025970 36 H 7.687211 6.368726 8.747376 7.609046 8.718548 37 H 6.510868 5.556975 7.610055 6.807967 7.744830 38 H 6.953542 5.274503 7.807730 6.351176 7.550152 39 H 8.817900 7.031264 9.705064 8.107976 9.394161 40 H 11.154244 10.245447 12.391762 11.577141 12.591321 41 H 11.227665 9.501097 12.162926 10.582033 11.874204 42 H 9.187067 8.512404 10.301015 9.702276 10.540735 43 H 2.921631 4.321302 4.257019 5.321745 5.299979 44 H 9.627806 8.140164 10.335709 8.959962 10.033481 45 H 1.084977 3.404673 2.130772 3.874611 3.389172 46 H 3.393416 1.084151 3.873222 2.147642 3.398460 47 H 2.147032 3.873912 1.084777 3.409899 2.159320 48 H 3.874635 2.148399 3.410078 1.084902 2.158186 31 32 33 34 35 31 C 0.000000 32 H 9.794208 0.000000 33 H 8.354808 3.255854 0.000000 34 H 9.990809 2.608352 1.779373 0.000000 35 H 8.268162 3.059447 4.258575 4.745717 0.000000 36 H 9.998194 2.498405 4.714933 4.529553 1.776232 37 H 9.054522 2.475384 4.853591 4.878227 1.774309 38 H 8.717190 4.034542 2.596844 3.460435 3.486805 39 H 10.543367 4.313162 4.529596 4.582813 3.540610 40 H 13.949200 4.494389 6.149562 4.651428 6.446357 41 H 13.019582 5.800473 6.602899 6.119240 5.556707 42 H 11.811040 4.913985 3.583857 2.548042 6.842841 43 H 6.634456 5.145903 4.666063 5.391481 5.923953 44 H 11.009976 6.969120 4.765731 5.189534 7.119208 45 H 4.581761 6.839135 5.933128 7.099769 6.695666 46 H 4.597919 5.575949 4.470038 6.002276 3.834343 47 H 2.675325 8.953439 7.721992 9.139928 8.191639 48 H 2.675925 8.051223 6.685493 8.339205 6.094608 36 37 38 39 40 36 H 0.000000 37 H 1.772449 0.000000 38 H 3.985904 4.819076 0.000000 39 H 3.159698 4.703411 2.417086 0.000000 40 H 4.943180 6.141645 6.057359 4.950962 0.000000 41 H 4.515795 6.283472 4.773434 2.499745 4.300019 42 H 6.420157 7.186578 4.509807 5.360330 4.690349 43 H 6.816621 5.594347 6.665944 8.345451 9.353176 44 H 7.263450 8.337903 3.665830 4.669014 7.146045 45 H 7.997009 6.722534 7.476105 9.321447 11.190897 46 H 5.539021 4.946214 4.368309 6.014804 9.490526 47 H 9.732691 8.523354 8.836391 10.761994 13.293870 48 H 7.855571 7.221587 6.440918 8.083994 11.919906 41 42 43 44 45 41 H 0.000000 42 H 6.244198 0.000000 43 H 10.484241 7.607309 0.000000 44 H 5.812771 4.166822 9.291519 0.000000 45 H 11.664870 9.227687 2.260439 10.101721 0.000000 46 H 8.483051 7.963021 4.792221 7.391786 4.297415 47 H 13.213638 11.112233 4.706302 11.263073 2.453507 48 H 10.526771 10.109578 6.343380 8.929125 4.959479 46 47 48 46 H 0.000000 47 H 4.957995 0.000000 48 H 2.480539 4.305633 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): 0.2740660 0.0624943 0.0595264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.2322594235 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000023 0.000073 -0.000039 Rot= 1.000000 -0.000025 0.000000 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3493 3254. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3316 2888. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700185 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0073 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 0.000031262 -0.000000036 0.000055985 2 9 -0.000000723 -0.000005723 -0.000001327 3 9 -0.000002120 0.000000833 -0.000005188 4 8 -0.000045116 0.000013957 0.000002551 5 7 -0.000004018 -0.000023160 -0.000040858 6 7 -0.000017747 0.000012169 -0.000023446 7 7 0.000014702 0.000005905 0.000040634 8 7 -0.000030490 0.000047810 0.000034098 9 7 0.000030031 0.000026233 -0.000015327 10 6 0.000011446 0.000021520 -0.000029423 11 6 -0.000000655 -0.000007232 0.000023477 12 6 -0.000004377 -0.000013463 0.000019187 13 6 0.000010206 -0.000008599 0.000071074 14 6 0.000001853 0.000018724 0.000018249 15 6 0.000001885 -0.000000383 -0.000067879 16 6 0.000023807 0.000016987 -0.000040902 17 6 -0.000013537 -0.000003447 -0.000016270 18 6 0.000038131 0.000011987 0.000014703 19 6 -0.000015750 -0.000005105 -0.000008264 20 6 0.000030062 0.000014857 -0.000013180 21 6 0.000011453 0.000003640 0.000009734 22 6 -0.000029599 -0.000023222 -0.000023694 23 6 -0.000012307 -0.000008475 0.000033048 24 6 -0.000029920 0.000001916 -0.000008977 25 6 0.000006960 -0.000039926 -0.000030924 26 6 -0.000020696 -0.000010336 0.000017416 27 6 0.000005913 -0.000018794 0.000024533 28 6 0.000047225 0.000012880 -0.000015821 29 6 -0.000001949 0.000014352 -0.000033179 30 6 -0.000003485 0.000007281 0.000017291 31 6 -0.000035383 -0.000039817 0.000017862 32 1 -0.000012798 0.000004450 -0.000009540 33 1 -0.000003269 0.000001045 0.000003977 34 1 0.000009015 -0.000003124 -0.000003123 35 1 0.000002214 -0.000003313 -0.000011079 36 1 0.000000566 -0.000000192 -0.000001556 37 1 0.000003311 0.000001046 -0.000001957 38 1 0.000016589 -0.000016990 0.000008428 39 1 -0.000007461 0.000002689 -0.000005036 40 1 0.000002358 0.000000714 0.000000225 41 1 0.000000488 0.000003041 0.000001562 42 1 0.000005758 -0.000013990 -0.000005936 43 1 -0.000009249 -0.000009873 0.000001002 44 1 -0.000000683 0.000001602 0.000008460 45 1 0.000005742 0.000008029 -0.000013172 46 1 -0.000001221 0.000003361 -0.000002084 47 1 -0.000007892 -0.000001359 -0.000005030 48 1 -0.000000536 -0.000000472 0.000009679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071074 RMS 0.000019733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044428 RMS 0.000010062 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.31D-07 DEPred=-2.52D-07 R= 9.18D-01 Trust test= 9.18D-01 RLast= 3.97D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00197 0.00344 0.00403 0.00689 0.00724 Eigenvalues --- 0.00958 0.01069 0.01271 0.01487 0.01602 Eigenvalues --- 0.01686 0.01744 0.01786 0.01894 0.02002 Eigenvalues --- 0.02058 0.02068 0.02129 0.02133 0.02156 Eigenvalues --- 0.02167 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02264 Eigenvalues --- 0.02273 0.02385 0.02495 0.02506 0.02675 Eigenvalues --- 0.02863 0.03743 0.04141 0.04797 0.04941 Eigenvalues --- 0.05359 0.05605 0.05682 0.05796 0.05824 Eigenvalues --- 0.06705 0.07806 0.07975 0.09338 0.12828 Eigenvalues --- 0.14600 0.15912 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16003 Eigenvalues --- 0.16008 0.16035 0.16079 0.16279 0.16917 Eigenvalues --- 0.17395 0.18596 0.19125 0.21959 0.22270 Eigenvalues --- 0.22590 0.23070 0.23227 0.23598 0.24028 Eigenvalues --- 0.24220 0.24677 0.24780 0.24945 0.24995 Eigenvalues --- 0.24999 0.25165 0.25362 0.25678 0.26048 Eigenvalues --- 0.26614 0.27477 0.28566 0.29186 0.30432 Eigenvalues --- 0.31390 0.32247 0.33188 0.33548 0.34420 Eigenvalues --- 0.34449 0.34487 0.34557 0.34776 0.35048 Eigenvalues --- 0.35349 0.35398 0.35414 0.35473 0.35489 Eigenvalues --- 0.35524 0.35608 0.35826 0.35848 0.35993 Eigenvalues --- 0.36130 0.40511 0.41078 0.41572 0.42302 Eigenvalues --- 0.42789 0.42924 0.44511 0.45344 0.46149 Eigenvalues --- 0.46448 0.46637 0.47411 0.47460 0.47518 Eigenvalues --- 0.48024 0.48205 0.48897 0.49489 0.52101 Eigenvalues --- 0.52919 0.53705 0.55216 0.56526 0.60358 Eigenvalues --- 0.62401 0.65062 1.25999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.67853238D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41929 -0.00255 -0.25247 -0.31820 0.07214 RFO-DIIS coefs: 0.03717 0.02775 -0.00232 0.00708 0.01212 Iteration 1 RMS(Cart)= 0.00134667 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30778 0.00004 0.00015 0.00004 0.00019 3.30797 R2 3.23639 -0.00003 0.00002 -0.00011 -0.00009 3.23630 R3 2.55605 -0.00000 0.00005 -0.00004 0.00001 2.55606 R4 2.53337 0.00000 -0.00010 0.00007 -0.00003 2.53334 R5 2.65593 -0.00002 -0.00010 0.00004 -0.00006 2.65587 R6 1.84684 -0.00002 0.00001 -0.00003 -0.00002 1.84682 R7 2.55365 -0.00003 -0.00008 0.00001 -0.00007 2.55358 R8 2.73930 -0.00001 -0.00004 0.00004 -0.00001 2.73929 R9 2.53669 0.00001 0.00011 -0.00007 0.00003 2.53673 R10 2.45400 0.00000 -0.00004 0.00004 -0.00000 2.45400 R11 2.60265 0.00003 0.00003 0.00003 0.00007 2.60272 R12 2.50160 -0.00000 0.00001 -0.00001 -0.00001 2.50160 R13 2.50191 0.00002 -0.00009 0.00012 0.00003 2.50194 R14 2.55746 0.00003 0.00001 0.00004 0.00006 2.55752 R15 2.19821 0.00004 0.00001 0.00002 0.00004 2.19825 R16 2.95213 -0.00001 0.00013 -0.00010 0.00002 2.95216 R17 2.92389 -0.00001 0.00005 -0.00006 -0.00002 2.92387 R18 2.90094 -0.00002 0.00013 -0.00017 -0.00004 2.90090 R19 2.89352 -0.00002 0.00003 -0.00008 -0.00005 2.89347 R20 2.84548 -0.00001 -0.00001 -0.00002 -0.00003 2.84545 R21 2.06791 -0.00000 -0.00005 0.00003 -0.00002 2.06789 R22 2.06550 -0.00000 0.00001 -0.00001 -0.00000 2.06550 R23 2.05959 -0.00001 -0.00004 0.00001 -0.00002 2.05956 R24 2.63783 -0.00003 0.00001 -0.00009 -0.00007 2.63776 R25 2.63996 0.00002 0.00006 -0.00000 0.00006 2.64003 R26 2.06153 0.00001 0.00001 0.00001 0.00002 2.06155 R27 2.06545 -0.00000 -0.00003 0.00002 -0.00002 2.06544 R28 2.06572 0.00000 -0.00002 0.00002 -0.00000 2.06571 R29 2.61775 0.00001 -0.00005 0.00005 0.00000 2.61775 R30 2.63000 -0.00002 -0.00004 -0.00001 -0.00005 2.62996 R31 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R32 2.59592 0.00000 -0.00002 0.00001 -0.00001 2.59591 R33 2.77839 -0.00001 0.00004 -0.00006 -0.00002 2.77837 R34 2.62147 -0.00001 0.00006 -0.00006 0.00000 2.62147 R35 2.04738 -0.00000 0.00002 -0.00001 0.00000 2.04738 R36 2.61969 0.00002 0.00003 0.00002 0.00005 2.61975 R37 2.04873 -0.00000 0.00003 -0.00002 0.00001 2.04874 R38 2.04310 -0.00001 -0.00002 -0.00000 -0.00002 2.04308 R39 2.04214 -0.00000 0.00001 -0.00002 -0.00001 2.04213 R40 2.65214 0.00001 0.00003 0.00001 0.00004 2.65218 R41 2.65137 -0.00001 0.00011 -0.00010 0.00001 2.65137 R42 2.04363 -0.00000 -0.00002 0.00002 -0.00001 2.04363 R43 2.61725 0.00003 -0.00003 0.00007 0.00005 2.61730 R44 2.05031 -0.00001 -0.00002 -0.00003 -0.00005 2.05026 R45 2.61898 0.00001 -0.00006 0.00005 -0.00001 2.61898 R46 2.04875 0.00000 -0.00003 0.00002 -0.00001 2.04874 R47 2.65152 -0.00001 0.00006 -0.00007 -0.00001 2.65152 R48 2.04993 -0.00001 0.00001 -0.00003 -0.00002 2.04991 R49 2.64934 0.00001 0.00003 -0.00000 0.00003 2.64937 R50 2.05017 -0.00001 0.00002 -0.00004 -0.00002 2.05015 R51 2.70014 -0.00001 -0.00006 0.00001 -0.00005 2.70008 A1 1.56283 -0.00001 -0.00005 -0.00001 -0.00006 1.56277 A2 1.87031 0.00001 -0.00014 0.00016 0.00002 1.87032 A3 2.09765 -0.00001 0.00005 0.00005 0.00010 2.09774 A4 1.91002 0.00000 0.00002 -0.00007 -0.00005 1.90998 A5 2.27508 0.00000 -0.00004 0.00002 -0.00002 2.27506 A6 1.95730 -0.00001 0.00002 -0.00005 -0.00004 1.95727 A7 1.79327 0.00001 -0.00011 0.00015 0.00004 1.79331 A8 1.79157 -0.00003 -0.00012 0.00003 -0.00009 1.79148 A9 1.87334 0.00001 -0.00009 0.00013 0.00004 1.87338 A10 1.90476 0.00001 0.00003 0.00016 0.00020 1.90496 A11 1.93190 -0.00001 0.00006 -0.00009 -0.00002 1.93187 A12 1.91921 -0.00002 -0.00010 -0.00005 -0.00015 1.91906 A13 1.90792 0.00000 0.00000 -0.00005 -0.00005 1.90787 A14 1.92602 0.00001 0.00008 -0.00010 -0.00002 1.92600 A15 1.94179 0.00001 0.00000 0.00004 0.00004 1.94183 A16 1.97183 -0.00000 -0.00007 0.00004 -0.00002 1.97180 A17 1.85480 -0.00001 -0.00007 -0.00002 -0.00009 1.85471 A18 1.91976 -0.00001 -0.00004 -0.00006 -0.00010 1.91965 A19 1.90000 -0.00000 0.00014 -0.00011 0.00003 1.90002 A20 1.87201 0.00001 0.00006 0.00010 0.00015 1.87217 A21 1.94733 -0.00003 0.00003 -0.00007 -0.00004 1.94729 A22 1.89242 0.00000 0.00008 -0.00002 0.00005 1.89248 A23 1.87706 0.00002 -0.00009 0.00008 -0.00000 1.87705 A24 1.89511 0.00001 0.00001 0.00005 0.00006 1.89517 A25 1.94501 0.00000 -0.00004 -0.00000 -0.00004 1.94497 A26 1.90594 -0.00001 0.00002 -0.00004 -0.00002 1.90592 A27 2.14851 0.00003 0.00010 0.00000 0.00010 2.14861 A28 2.10566 -0.00002 -0.00005 -0.00001 -0.00005 2.10561 A29 2.02900 -0.00001 -0.00005 0.00001 -0.00005 2.02896 A30 1.92494 0.00001 0.00000 0.00009 0.00009 1.92504 A31 1.93099 -0.00000 -0.00002 0.00001 -0.00001 1.93098 A32 1.92002 -0.00001 -0.00004 -0.00003 -0.00006 1.91996 A33 1.89970 -0.00000 0.00002 -0.00002 0.00000 1.89970 A34 1.89650 -0.00000 0.00003 -0.00005 -0.00002 1.89648 A35 1.89094 0.00000 0.00000 -0.00001 -0.00001 1.89094 A36 1.98160 0.00000 0.00000 0.00002 0.00002 1.98162 A37 2.10884 -0.00001 0.00004 -0.00009 -0.00004 2.10879 A38 2.19238 0.00001 -0.00005 0.00007 0.00002 2.19240 A39 2.08304 -0.00000 0.00004 -0.00006 -0.00002 2.08303 A40 2.04174 -0.00001 -0.00008 0.00004 -0.00004 2.04171 A41 2.15840 0.00001 0.00004 0.00002 0.00005 2.15845 A42 2.13447 0.00000 0.00003 -0.00001 0.00002 2.13449 A43 2.05567 0.00001 -0.00006 0.00010 0.00004 2.05571 A44 2.09301 -0.00001 0.00004 -0.00010 -0.00006 2.09295 A45 2.00017 -0.00000 -0.00002 -0.00000 -0.00002 2.00015 A46 2.07685 -0.00000 0.00004 -0.00004 -0.00000 2.07685 A47 2.20615 0.00001 -0.00002 0.00004 0.00002 2.20618 A48 2.04887 -0.00000 0.00002 -0.00002 -0.00000 2.04887 A49 2.11069 -0.00000 0.00004 -0.00003 0.00001 2.11071 A50 2.12363 0.00000 -0.00006 0.00005 -0.00001 2.12362 A51 2.06680 0.00000 0.00002 -0.00001 0.00001 2.06681 A52 2.12136 -0.00000 0.00004 -0.00004 0.00000 2.12136 A53 2.09503 0.00000 -0.00006 0.00004 -0.00002 2.09501 A54 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0.00018 -0.00037 -0.00018 -3.11769 D61 1.06290 -0.00001 0.00016 -0.00041 -0.00024 1.06266 D62 -1.02577 -0.00000 0.00020 -0.00039 -0.00019 -1.02596 D63 1.93302 -0.00000 -0.00028 0.00018 -0.00010 1.93292 D64 -1.23986 -0.00000 -0.00030 0.00015 -0.00014 -1.24000 D65 -2.16883 0.00000 -0.00036 0.00022 -0.00014 -2.16897 D66 0.94148 0.00001 -0.00038 0.00019 -0.00018 0.94130 D67 -0.10502 0.00000 -0.00019 0.00011 -0.00008 -0.10510 D68 3.00529 0.00000 -0.00020 0.00009 -0.00012 3.00517 D69 -0.00043 -0.00000 0.00000 0.00003 0.00003 -0.00040 D70 -3.14111 0.00000 0.00000 0.00011 0.00012 -3.14099 D71 3.13568 -0.00000 0.00006 -0.00017 -0.00011 3.13557 D72 -0.00500 -0.00000 0.00006 -0.00008 -0.00002 -0.00502 D73 3.14047 -0.00000 0.00003 -0.00009 -0.00007 3.14040 D74 0.00740 -0.00000 0.00001 -0.00009 -0.00008 0.00732 D75 0.00422 0.00000 -0.00003 0.00010 0.00007 0.00428 D76 -3.12886 0.00000 -0.00005 0.00010 0.00005 -3.12880 D77 -3.13854 0.00000 -0.00005 0.00011 0.00007 -3.13848 D78 0.00306 0.00000 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0.00000 -0.00002 0.00003 0.00001 -3.13989 D97 3.14083 0.00000 0.00008 0.00000 0.00008 3.14091 D98 -0.00239 0.00000 0.00002 -0.00000 0.00002 -0.00237 D99 -0.00199 0.00000 0.00005 -0.00003 0.00002 -0.00197 D100 3.13798 -0.00000 -0.00001 -0.00004 -0.00004 3.13794 D101 -3.13634 -0.00000 -0.00010 -0.00008 -0.00018 -3.13652 D102 0.01274 -0.00000 -0.00020 -0.00014 -0.00034 0.01240 D103 0.00467 -0.00000 -0.00007 -0.00000 -0.00008 0.00459 D104 -3.12943 -0.00000 -0.00017 -0.00006 -0.00024 -3.12967 D105 3.13732 0.00000 0.00008 0.00008 0.00015 3.13747 D106 -0.00229 0.00000 0.00006 0.00009 0.00015 -0.00213 D107 -0.00371 0.00000 0.00005 -0.00000 0.00005 -0.00366 D108 3.13987 0.00000 0.00004 0.00001 0.00005 3.13992 D109 -0.00243 -0.00000 0.00005 -0.00002 0.00003 -0.00241 D110 -3.14045 0.00000 -0.00001 0.00000 -0.00001 -3.14046 D111 3.13179 0.00000 0.00015 0.00003 0.00019 3.13197 D112 -0.00623 0.00000 0.00009 0.00006 0.00015 -0.00608 D113 0.00052 0.00000 -0.00001 0.00004 0.00002 0.00054 D114 -3.13976 -0.00000 -0.00002 -0.00002 -0.00003 -3.13979 D115 3.14010 0.00000 0.00000 0.00002 0.00002 3.14012 D116 -0.00018 -0.00000 -0.00000 -0.00003 -0.00003 -0.00021 D117 -0.00084 0.00000 -0.00001 0.00005 0.00005 -0.00079 D118 -3.14104 0.00000 -0.00004 0.00009 0.00006 -3.14099 D119 3.13719 0.00000 0.00005 0.00003 0.00008 3.13727 D120 -0.00301 0.00000 0.00002 0.00007 0.00009 -0.00292 D121 0.00178 -0.00000 -0.00001 -0.00006 -0.00007 0.00171 D122 -3.14120 -0.00000 0.00002 -0.00010 -0.00008 -3.14128 D123 -3.14111 -0.00000 -0.00001 -0.00001 -0.00002 -3.14113 D124 -0.00091 -0.00000 0.00002 -0.00005 -0.00003 -0.00094 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.008473 0.000006 NO RMS Displacement 0.001347 0.000004 NO Predicted change in Energy=-1.265977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749414 -1.711697 2.573759 2 9 0 -3.569754 -1.116631 1.742875 3 9 0 -7.010730 -1.116110 -1.427648 4 8 0 -0.870722 0.272113 -1.265333 5 7 0 -2.121666 2.043203 0.710934 6 7 0 1.547677 -1.022100 0.238482 7 7 0 -1.814441 2.736356 -0.407614 8 7 0 -3.474579 3.765338 0.718563 9 7 0 8.646126 0.961255 -1.665840 10 6 0 -1.558658 -0.215497 -0.140965 11 6 0 -0.888212 -1.566844 0.265080 12 6 0 -1.430698 0.805586 1.014453 13 6 0 -3.036695 -0.462040 -0.474330 14 6 0 -0.805686 -2.525562 -0.925928 15 6 0 0.476232 -1.385908 0.875673 16 6 0 -3.968891 -0.896554 0.469374 17 6 0 -3.517111 -0.262289 -1.770874 18 6 0 2.649885 -0.971378 1.062812 19 6 0 -5.304758 -1.123321 0.181344 20 6 0 -4.849385 -0.476537 -2.111479 21 6 0 -3.112765 2.668452 1.365735 22 6 0 2.402597 -1.313729 2.369980 23 6 0 -5.722547 -0.903910 -1.123149 24 6 0 3.944959 -0.566102 0.496977 25 6 0 -2.655989 3.757072 -0.359159 26 6 0 5.126412 -0.602983 1.253645 27 6 0 4.010236 -0.128811 -0.834584 28 6 0 6.335562 -0.211188 0.703448 29 6 0 5.214546 0.264651 -1.396321 30 6 0 6.387032 0.226728 -0.628593 31 6 0 7.632301 0.631177 -1.200661 32 1 0 -1.531085 -2.009744 1.031892 33 1 0 -0.371604 1.029292 1.165959 34 1 0 -1.850343 0.413610 1.940777 35 1 0 -0.149610 -2.117005 -1.695838 36 1 0 -1.796367 -2.690218 -1.357265 37 1 0 -0.406669 -3.490454 -0.602354 38 1 0 -1.063853 1.227989 -1.329409 39 1 0 -2.811465 0.063561 -2.526651 40 1 0 -5.990996 -1.458842 0.949665 41 1 0 -5.209041 -0.318111 -3.121887 42 1 0 -3.526528 2.299641 2.293992 43 1 0 3.085608 -1.348800 3.206679 44 1 0 -2.669976 4.517539 -1.127930 45 1 0 5.108645 -0.947051 2.282441 46 1 0 3.098481 -0.101397 -1.420524 47 1 0 7.242909 -0.244683 1.297010 48 1 0 5.253798 0.602747 -2.426437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438433 0.000000 3 F 8.751332 4.678945 0.000000 4 O 4.615080 4.273488 6.297079 0.000000 5 N 5.080599 3.625798 6.201430 2.933812 0.000000 6 N 2.562476 5.334813 8.719584 3.128114 4.804515 7 N 5.936928 4.748814 6.548540 2.774668 1.351295 8 N 7.161130 4.989178 6.398368 4.787330 2.190018 9 N 9.352910 12.851641 15.795864 9.550169 11.079938 10 C 3.864653 2.899208 5.673776 1.405425 2.478797 11 C 2.834220 3.094712 6.368179 2.392536 3.840916 12 C 3.677097 2.966661 6.386981 2.407403 1.449570 13 C 5.018676 2.372476 4.138789 2.419938 2.918625 14 C 3.915165 4.092391 6.382855 2.818937 5.028392 15 C 1.750503 4.146632 7.837900 3.024438 4.305231 16 C 5.230229 1.352608 3.591613 3.738133 3.480339 17 C 6.259381 3.616505 3.612781 2.746731 3.663595 18 C 2.538271 6.258394 9.977515 4.400137 5.655017 19 C 6.536271 2.334237 2.345047 4.868345 4.520997 20 C 7.404298 4.111353 2.355439 4.135963 4.664285 21 C 5.963342 3.831178 6.109012 4.206152 1.342377 22 C 1.712576 6.008418 10.152426 5.142472 5.872851 23 C 7.497061 3.590802 1.340584 4.994341 5.001567 24 C 3.979562 7.637163 11.137046 5.196068 6.607434 25 C 7.078574 5.385768 6.622185 4.019113 2.089963 26 C 4.704259 8.725050 12.440371 6.563281 7.735081 27 C 4.975468 8.066928 11.080982 4.916303 6.686291 28 C 6.079032 10.000777 13.545625 7.486001 8.752545 29 C 6.293242 9.430081 12.303043 6.086683 7.837333 30 C 6.767221 10.323085 13.488578 7.285774 8.802947 31 C 8.192035 11.713466 14.748657 8.510847 10.039318 32 H 2.768910 2.336519 6.072431 3.304571 4.108306 33 H 3.278963 3.894353 7.443624 2.594922 2.073109 34 H 3.417065 2.310233 6.349482 3.355416 2.059540 35 H 4.382006 4.952058 6.938925 2.532433 5.195083 36 H 4.784501 3.902813 5.447234 3.104943 5.175765 37 H 3.819450 4.597852 7.066274 3.848609 5.940311 38 H 5.211949 4.606053 6.392949 0.977295 2.438554 39 H 6.468816 4.494075 4.498139 2.323984 3.857041 40 H 6.937921 2.570739 2.609394 5.841200 5.224272 41 H 8.359764 5.195267 2.598717 4.755646 5.458773 42 H 5.869649 3.460710 6.136580 4.881902 2.132011 43 H 2.447465 6.818392 11.111578 6.186986 6.697024 44 H 8.012372 6.387096 7.118284 4.613007 3.131198 45 H 4.435363 8.696810 12.675669 7.058746 7.980517 46 H 4.905657 7.450044 10.160012 3.989758 6.032608 47 H 6.778472 10.856923 14.537859 8.524300 9.657804 48 H 7.116746 9.909314 12.424600 6.242374 8.143432 6 7 8 9 10 6 N 0.000000 7 N 5.084020 0.000000 8 N 6.955076 2.254581 0.000000 9 N 7.612367 10.684455 12.667271 0.000000 10 C 3.231703 2.974888 4.500731 10.384971 0.000000 11 C 2.496199 4.452858 5.943661 10.051037 1.562213 12 C 3.579565 2.428457 3.609034 10.428355 1.547248 13 C 4.673139 3.424630 4.414233 11.829361 1.535092 14 C 3.025651 5.382751 7.028709 10.101590 2.553338 15 C 1.298600 4.887440 6.493760 8.872183 2.558163 16 C 5.522824 4.313791 4.694643 12.928621 2.577901 17 C 5.501536 3.708023 4.735069 12.225074 2.548397 18 C 1.377300 5.986623 7.750100 6.865532 4.442102 19 C 6.853421 5.237011 5.247584 14.226199 3.867983 20 C 6.836838 4.736741 5.281356 13.579199 3.844469 21 C 6.050668 2.198868 1.323972 12.262809 3.605905 22 C 2.314999 6.473147 7.941366 7.774642 4.816898 23 C 7.397577 5.388581 5.499739 14.499383 4.333193 24 C 2.453918 6.700388 8.594185 5.395514 5.551549 25 C 6.392845 1.323787 1.353382 11.715879 4.127111 26 C 3.743469 7.879493 9.661552 4.833075 6.839975 27 C 2.830836 6.505255 8.578992 4.834326 5.612593 28 C 4.878280 8.737564 10.585455 3.510962 7.939255 29 C 4.215951 7.516218 9.603564 3.511928 6.905271 30 C 5.072549 8.579699 10.563521 2.592087 7.972913 31 C 6.467389 9.710903 11.699110 1.163264 9.290509 32 H 3.329222 4.967689 6.101386 10.939846 2.143754 33 H 2.958388 2.733492 4.161078 9.452151 2.160243 34 H 4.062709 3.303238 3.919953 11.112312 2.194199 35 H 2.796640 5.290207 7.175423 9.318882 2.831745 36 H 4.063453 5.509071 6.985675 11.066803 2.767695 37 H 3.258718 6.386932 7.987703 10.144054 3.502185 38 H 3.786987 1.920484 4.055112 9.719466 1.934136 39 H 5.275105 3.553619 4.967321 11.524897 2.709039 40 H 7.584728 6.073343 5.803259 15.064630 4.730856 41 H 7.578978 5.312283 5.867875 13.990086 4.713991 42 H 6.403642 3.228101 2.152428 12.870317 4.015899 43 H 3.358892 7.332264 8.682234 7.745783 5.836121 44 H 7.095299 2.103190 2.150053 11.873949 4.960922 45 H 4.106568 8.290538 9.915850 5.634210 7.131691 46 H 2.450508 5.763301 7.920382 5.653828 4.831070 47 H 5.844701 9.686482 11.457723 3.493105 8.918308 48 H 4.845334 7.654276 9.801917 3.494986 7.232044 11 12 13 14 15 11 C 0.000000 12 C 2.546424 0.000000 13 C 2.526519 2.530331 0.000000 14 C 1.531159 3.905415 3.072371 0.000000 15 C 1.505746 2.908314 3.875138 2.487547 0.000000 16 C 3.159368 3.104322 1.395840 3.821831 4.490397 17 C 3.571846 3.640264 1.397042 3.631551 4.920724 18 C 3.675471 4.450966 5.912649 4.279199 2.220725 19 C 4.439550 4.407164 2.451798 4.840866 5.828456 20 C 4.746334 4.806527 2.442604 4.685673 6.173510 21 C 4.908951 2.534366 3.632024 6.127977 5.436809 22 C 3.914601 4.585096 6.196884 4.756536 2.439066 23 C 5.073209 5.090352 2.798216 5.181136 6.530886 24 C 4.941134 5.571983 7.049663 5.332238 3.584349 25 C 5.644359 3.478421 4.237818 6.573913 6.147020 26 C 6.171061 6.710960 8.345183 6.605803 4.730751 27 C 5.222259 5.822010 7.063997 5.380136 4.122433 28 C 7.362940 7.838709 9.449301 7.681707 5.978409 29 C 6.584701 7.089691 8.334334 6.652049 5.507987 30 C 7.546173 8.009469 9.450123 7.707056 6.308801 31 C 8.920698 9.331405 10.749426 9.013330 7.719399 32 H 1.094280 2.817174 2.632670 2.150658 2.107819 33 H 2.796138 1.093014 3.466602 4.147457 2.576098 34 H 2.766922 1.089873 2.829653 4.236512 3.128204 35 H 2.166427 4.186694 3.544890 1.090925 2.745697 36 H 2.172260 4.240213 2.698660 1.092983 3.442665 37 H 2.164393 4.703048 4.013068 1.093129 2.719043 38 H 3.222474 2.409708 2.734861 3.783992 3.750561 39 H 3.761766 3.872536 2.130494 3.645411 4.948305 40 H 5.149633 5.091969 3.427721 5.616331 6.468062 41 H 5.630314 5.713832 3.427734 5.393015 7.031572 42 H 5.101657 2.874356 3.940866 6.407296 5.622898 43 H 4.948919 5.462990 7.198525 5.797014 3.499115 44 H 6.491138 4.461413 5.035660 7.288460 6.983103 45 H 6.357373 6.887855 8.612873 6.911197 4.861156 46 H 4.569739 5.221609 6.218178 4.622091 3.714657 47 H 8.302296 8.741531 10.433367 8.655850 6.875160 48 H 7.048097 7.520862 8.583517 6.982492 6.138714 16 17 18 19 20 16 C 0.000000 17 C 2.371731 0.000000 18 C 6.645747 6.823813 0.000000 19 C 1.385253 2.783562 8.004775 0.000000 20 C 2.759074 1.391714 8.158433 2.425435 0.000000 21 C 3.774345 4.311734 6.822628 4.537087 4.999782 22 C 6.661996 7.300352 1.373697 8.014344 8.565956 23 C 2.368859 2.386456 8.653357 1.387224 1.386310 24 C 7.920794 7.804994 1.470250 9.271860 9.173469 25 C 4.905753 4.346232 7.247934 5.579100 5.079867 26 C 9.133772 9.163748 2.511040 10.499043 10.528845 27 C 8.121342 7.586528 2.482053 9.422859 8.957915 28 C 10.329872 10.158742 3.780377 11.687670 11.536779 29 C 9.442708 8.755558 3.761994 10.727128 10.116497 30 C 10.474370 9.981783 4.273474 11.797313 11.355642 31 C 11.819926 11.199679 5.702278 13.128432 12.563802 32 H 2.738341 3.854010 4.308094 3.968600 4.821060 33 H 4.139395 4.493038 3.625288 5.471675 5.749752 34 H 2.893061 4.124477 4.789683 4.170221 5.119316 35 H 4.556813 3.845213 4.093871 5.575551 4.995175 36 H 3.357633 3.004475 5.346058 4.138997 3.845795 37 H 4.535012 4.632638 4.296631 5.496251 5.576636 38 H 4.023500 2.904186 4.934753 5.079008 4.224606 39 H 3.352256 1.084118 6.616773 3.867614 2.148765 40 H 2.153080 3.866934 8.655359 1.083426 3.411569 41 H 3.843140 2.165867 8.927551 3.401303 1.084147 42 H 3.706829 4.804863 7.096721 4.397960 5.372642 43 H 7.580456 8.339810 2.220015 8.921981 9.592067 44 H 5.792319 4.896710 7.951634 6.362041 5.536965 45 H 9.256966 9.555204 2.744739 10.624719 10.894507 46 H 7.358786 6.626816 2.669282 8.615378 7.986659 47 H 11.261188 11.188845 4.656050 12.627774 12.565632 48 H 9.782209 8.837811 4.629589 11.011946 10.165548 21 22 23 24 25 21 C 0.000000 22 C 6.876444 0.000000 23 C 5.076147 8.853692 0.000000 24 C 7.812076 2.538891 9.808138 0.000000 25 C 2.090215 7.664889 5.631359 7.936959 0.000000 26 C 8.865601 3.028289 11.110338 1.403474 9.065152 27 C 7.962613 3.775945 9.767860 1.403046 7.730761 28 C 9.899587 4.411478 12.215331 2.425609 9.885556 29 C 9.096775 4.958162 11.002734 2.426228 8.672833 30 C 10.009271 5.219212 12.172298 2.803428 9.711445 31 C 11.233580 6.624345 13.443008 4.232251 10.785558 32 H 4.949614 4.212930 4.841014 5.688347 6.037930 33 H 3.200112 3.825650 6.132689 4.650326 3.871071 34 H 2.647394 4.610359 5.110524 6.052266 4.137331 35 H 6.407348 4.867227 5.732119 4.896859 6.524831 36 H 6.153289 5.780863 4.319791 6.396319 6.580479 37 H 7.009168 4.633021 5.934643 5.356961 7.592444 38 H 3.679236 5.671163 5.127472 5.625179 3.142061 39 H 4.693283 7.284255 3.373457 7.428867 4.285349 40 H 5.048948 8.514150 2.162538 9.986246 6.327799 41 H 5.783829 9.438691 2.145181 9.846491 5.545976 42 H 1.081149 6.943827 5.173208 8.201516 3.149787 43 H 7.612307 1.080647 9.824913 2.948488 8.470600 44 H 3.135849 8.483517 6.221761 8.499476 1.081441 45 H 9.027945 2.732181 11.354057 2.164988 9.454966 46 H 7.349481 4.040040 8.862448 2.146924 7.009152 47 H 10.757837 5.071759 13.205862 3.408788 10.804866 48 H 9.415258 5.899817 11.155659 3.409635 8.762884 26 27 28 29 30 26 C 0.000000 27 C 2.414827 0.000000 28 C 1.385014 2.789171 0.000000 29 C 2.789781 1.385903 2.427371 0.000000 30 C 2.412551 2.412054 1.403123 1.401987 0.000000 31 C 3.718366 3.718999 2.452905 2.453195 1.428823 32 H 6.808115 6.142303 8.076313 7.521479 8.393784 33 H 5.735869 4.954179 6.836577 6.193144 7.038728 34 H 7.083836 6.507168 8.302433 7.814799 8.630814 35 H 6.231222 4.690308 7.172599 5.876749 7.025652 36 H 7.687539 6.367938 8.747594 7.608264 8.718231 37 H 6.511314 5.555504 7.610282 6.806560 7.744192 38 H 6.952985 5.275617 7.807373 6.352227 7.550454 39 H 8.817302 7.031052 9.704490 8.107709 9.393700 40 H 11.154446 10.245836 12.391985 11.577489 12.591570 41 H 11.227111 9.500666 12.162339 10.581510 11.873596 42 H 9.185909 8.513998 10.300238 9.703916 10.541212 43 H 2.921552 4.321471 4.257056 5.321955 5.300094 44 H 9.626802 8.142472 10.335111 8.962409 10.034431 45 H 1.084952 3.404683 2.130736 3.874626 3.389122 46 H 3.393416 1.084146 3.873242 2.147629 3.398439 47 H 2.147049 3.873925 1.084765 3.409943 2.159328 48 H 3.874663 2.148400 3.410115 1.084890 2.158205 31 32 33 34 35 31 C 0.000000 32 H 9.794203 0.000000 33 H 8.355949 3.255474 0.000000 34 H 9.991822 2.607804 1.779347 0.000000 35 H 8.267760 3.059492 4.258914 4.745679 0.000000 36 H 9.997798 2.498297 4.715014 4.529210 1.776235 37 H 9.053776 2.475393 4.853479 4.877850 1.774302 38 H 8.717560 4.034473 2.597220 3.460622 3.486989 39 H 10.542898 4.312910 4.530003 4.583034 3.539857 40 H 13.949420 4.494558 6.149403 4.651170 6.446212 41 H 13.018922 5.800246 6.603175 6.119382 5.555850 42 H 11.811683 4.913806 3.583266 2.547836 6.843177 43 H 6.634559 5.145911 4.666066 5.391865 5.923803 44 H 11.011177 6.969026 4.765743 5.189508 7.119826 45 H 4.581664 6.839533 5.931745 7.098990 6.696622 46 H 4.597883 5.575753 4.473236 6.004535 3.832567 47 H 2.675279 8.953698 7.721463 9.139749 8.192196 48 H 2.675932 8.051074 6.688228 8.341292 6.093246 36 37 38 39 40 36 H 0.000000 37 H 1.772435 0.000000 38 H 3.986188 4.819150 0.000000 39 H 3.159301 4.702869 2.417319 0.000000 40 H 4.942988 6.141735 6.057225 4.950949 0.000000 41 H 4.515210 6.282880 4.773467 2.499670 4.300029 42 H 6.420578 7.186622 4.510238 5.361900 4.691163 43 H 6.816353 5.593873 6.665880 8.345136 9.353660 44 H 7.264127 8.338269 3.666246 4.670584 7.145816 45 H 7.997830 6.723811 7.475025 9.320775 11.191079 46 H 5.537647 4.943803 4.370422 6.014831 9.490998 47 H 9.733155 8.524005 8.835674 10.761312 13.294024 48 H 7.854398 7.219589 6.442601 8.083888 11.920302 41 42 43 44 45 41 H 0.000000 42 H 6.246216 0.000000 43 H 10.484000 7.606869 0.000000 44 H 5.814312 4.166810 9.291367 0.000000 45 H 11.664346 9.225365 2.260154 10.099472 0.000000 46 H 8.482719 7.965762 4.792409 7.395626 4.297422 47 H 13.212990 11.110730 4.706278 11.261633 2.453462 48 H 10.526283 10.112172 6.343624 8.932968 4.959483 46 47 48 46 H 0.000000 47 H 4.958004 0.000000 48 H 2.480538 4.305665 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): 0.2740211 0.0624884 0.0595291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1928562123 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000030 0.000037 -0.000050 Rot= 1.000000 -0.000034 -0.000002 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1347 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2427 663. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700196 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0073 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 0.000012688 -0.000005565 0.000004415 2 9 -0.000001588 -0.000008697 0.000003039 3 9 -0.000012969 0.000001231 -0.000004263 4 8 -0.000027811 0.000026216 0.000007946 5 7 -0.000017414 0.000025731 -0.000001261 6 7 -0.000017120 0.000008823 0.000011395 7 7 0.000012512 -0.000002433 -0.000003810 8 7 -0.000017361 -0.000012008 0.000003028 9 7 0.000001123 -0.000022275 -0.000001106 10 6 0.000001500 -0.000005861 -0.000000343 11 6 0.000005035 0.000015852 -0.000002194 12 6 -0.000005223 -0.000005208 -0.000016193 13 6 0.000001040 -0.000001868 0.000018503 14 6 -0.000001321 0.000004808 0.000009345 15 6 0.000001702 -0.000004342 -0.000027645 16 6 0.000019610 0.000003933 -0.000016259 17 6 -0.000001559 0.000002281 -0.000003213 18 6 0.000026588 0.000000911 0.000005955 19 6 -0.000028295 -0.000000565 -0.000020243 20 6 0.000003743 0.000003069 -0.000004772 21 6 0.000014315 -0.000006632 0.000020351 22 6 -0.000010899 -0.000005762 -0.000010146 23 6 0.000016740 -0.000004203 0.000027064 24 6 -0.000008527 -0.000007730 -0.000007783 25 6 0.000026947 -0.000011367 -0.000003592 26 6 -0.000011145 0.000006706 -0.000007456 27 6 0.000002172 -0.000010012 0.000023523 28 6 0.000002065 0.000000637 -0.000018654 29 6 0.000006730 0.000002292 -0.000006653 30 6 0.000000403 -0.000023084 0.000010795 31 6 0.000001190 0.000050399 -0.000004570 32 1 -0.000005096 -0.000004293 0.000001075 33 1 -0.000000834 0.000006108 -0.000000975 34 1 0.000007556 -0.000003274 0.000000941 35 1 -0.000001514 -0.000000163 -0.000001925 36 1 -0.000003886 -0.000002171 -0.000006101 37 1 0.000003626 -0.000003292 -0.000005927 38 1 0.000009768 -0.000012783 0.000011757 39 1 -0.000003195 0.000004780 0.000000458 40 1 0.000004653 0.000000145 0.000001097 41 1 0.000001474 0.000003161 0.000003458 42 1 -0.000001448 -0.000004561 0.000007020 43 1 -0.000001826 -0.000005492 -0.000000913 44 1 -0.000002526 0.000002476 0.000005729 45 1 0.000002351 0.000001372 0.000002739 46 1 -0.000003408 0.000003585 -0.000003769 47 1 -0.000001593 -0.000001929 -0.000002621 48 1 0.000001029 0.000001055 0.000002755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050399 RMS 0.000011088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040777 RMS 0.000007360 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= -1.02D-07 DEPred=-1.27D-07 R= 8.04D-01 Trust test= 8.04D-01 RLast= 5.25D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00141 0.00339 0.00406 0.00688 0.00696 Eigenvalues --- 0.00886 0.00993 0.01274 0.01485 0.01623 Eigenvalues --- 0.01706 0.01760 0.01811 0.01972 0.02052 Eigenvalues --- 0.02060 0.02125 0.02133 0.02157 0.02166 Eigenvalues --- 0.02170 0.02172 0.02181 0.02202 0.02207 Eigenvalues --- 0.02222 0.02233 0.02255 0.02262 0.02273 Eigenvalues --- 0.02318 0.02409 0.02499 0.02503 0.02835 Eigenvalues --- 0.03069 0.03881 0.04707 0.04915 0.05290 Eigenvalues --- 0.05383 0.05606 0.05688 0.05747 0.05857 Eigenvalues --- 0.06655 0.07929 0.08222 0.09336 0.12784 Eigenvalues --- 0.14598 0.15804 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16012 0.16073 0.16093 0.16245 0.16888 Eigenvalues --- 0.17569 0.18830 0.19117 0.21975 0.22248 Eigenvalues --- 0.22587 0.22834 0.23222 0.23511 0.24011 Eigenvalues --- 0.24290 0.24677 0.24739 0.24963 0.24982 Eigenvalues --- 0.25000 0.25122 0.25402 0.25716 0.26126 Eigenvalues --- 0.26757 0.27619 0.28592 0.29262 0.30222 Eigenvalues --- 0.31582 0.32754 0.33099 0.33602 0.34418 Eigenvalues --- 0.34456 0.34504 0.34591 0.34797 0.34981 Eigenvalues --- 0.35394 0.35396 0.35404 0.35477 0.35497 Eigenvalues --- 0.35536 0.35612 0.35788 0.35884 0.35985 Eigenvalues --- 0.36340 0.40212 0.41307 0.41583 0.42291 Eigenvalues --- 0.42751 0.43083 0.44443 0.45250 0.46218 Eigenvalues --- 0.46482 0.46646 0.47312 0.47482 0.47529 Eigenvalues --- 0.47954 0.48266 0.48794 0.49947 0.52150 Eigenvalues --- 0.52896 0.53127 0.55222 0.56737 0.61215 Eigenvalues --- 0.62550 0.65462 1.26231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.79194326D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08438 0.55602 -0.37823 -0.23459 -0.24027 RFO-DIIS coefs: 0.11815 0.07475 0.02633 -0.01742 0.01089 Iteration 1 RMS(Cart)= 0.00068700 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30797 0.00001 0.00018 -0.00007 0.00011 3.30808 R2 3.23630 -0.00001 -0.00008 0.00003 -0.00005 3.23625 R3 2.55606 0.00000 0.00001 0.00000 0.00001 2.55607 R4 2.53334 0.00001 -0.00004 0.00003 -0.00001 2.53332 R5 2.65587 -0.00002 -0.00008 0.00003 -0.00005 2.65582 R6 1.84682 -0.00002 -0.00001 -0.00001 -0.00002 1.84680 R7 2.55358 -0.00000 -0.00013 0.00010 -0.00003 2.55355 R8 2.73929 -0.00001 -0.00004 0.00002 -0.00002 2.73928 R9 2.53673 -0.00001 0.00009 -0.00008 0.00001 2.53674 R10 2.45400 -0.00001 0.00001 -0.00002 -0.00001 2.45399 R11 2.60272 0.00001 0.00006 -0.00002 0.00005 2.60276 R12 2.50160 -0.00002 0.00001 -0.00002 -0.00001 2.50158 R13 2.50194 0.00000 -0.00004 0.00005 0.00001 2.50195 R14 2.55752 0.00002 0.00006 -0.00001 0.00004 2.55756 R15 2.19825 -0.00001 0.00004 -0.00003 0.00001 2.19827 R16 2.95216 -0.00000 0.00001 0.00002 0.00002 2.95218 R17 2.92387 -0.00002 0.00004 -0.00007 -0.00002 2.92385 R18 2.90090 -0.00000 0.00009 -0.00010 -0.00000 2.90090 R19 2.89347 -0.00000 -0.00001 -0.00001 -0.00002 2.89345 R20 2.84545 -0.00000 -0.00004 0.00002 -0.00001 2.84543 R21 2.06789 0.00001 -0.00006 0.00005 -0.00001 2.06788 R22 2.06550 0.00000 0.00000 -0.00000 -0.00000 2.06550 R23 2.05956 -0.00000 -0.00006 0.00004 -0.00001 2.05955 R24 2.63776 -0.00001 -0.00002 -0.00002 -0.00004 2.63772 R25 2.64003 0.00000 0.00009 -0.00005 0.00004 2.64007 R26 2.06155 -0.00000 0.00004 -0.00003 0.00001 2.06156 R27 2.06544 0.00001 -0.00004 0.00004 -0.00000 2.06544 R28 2.06571 0.00000 -0.00002 0.00002 0.00000 2.06572 R29 2.61775 0.00002 -0.00002 0.00004 0.00001 2.61776 R30 2.62996 -0.00000 -0.00005 0.00002 -0.00003 2.62993 R31 2.04869 -0.00000 -0.00001 0.00000 -0.00000 2.04868 R32 2.59591 -0.00000 -0.00001 -0.00000 -0.00001 2.59590 R33 2.77837 -0.00001 0.00001 -0.00002 -0.00002 2.77835 R34 2.62147 -0.00002 0.00003 -0.00004 -0.00001 2.62146 R35 2.04738 -0.00000 0.00001 -0.00001 -0.00000 2.04738 R36 2.61975 0.00000 0.00005 -0.00002 0.00003 2.61978 R37 2.04874 -0.00000 0.00002 -0.00002 0.00000 2.04874 R38 2.04308 0.00000 -0.00005 0.00004 -0.00001 2.04307 R39 2.04213 -0.00000 0.00000 -0.00001 -0.00000 2.04212 R40 2.65218 -0.00001 0.00006 -0.00005 0.00001 2.65219 R41 2.65137 -0.00001 0.00009 -0.00009 -0.00000 2.65137 R42 2.04363 0.00000 -0.00003 0.00003 -0.00000 2.04362 R43 2.61730 0.00001 0.00002 0.00001 0.00002 2.61732 R44 2.05026 0.00000 -0.00005 0.00004 -0.00002 2.05025 R45 2.61898 0.00001 -0.00004 0.00004 -0.00000 2.61898 R46 2.04874 0.00000 -0.00003 0.00003 -0.00000 2.04874 R47 2.65152 -0.00001 0.00005 -0.00006 -0.00001 2.65151 R48 2.04991 -0.00000 -0.00001 0.00000 -0.00001 2.04990 R49 2.64937 -0.00001 0.00005 -0.00004 0.00001 2.64938 R50 2.05015 -0.00000 -0.00001 -0.00001 -0.00001 2.05013 R51 2.70008 0.00001 -0.00009 0.00008 -0.00002 2.70007 A1 1.56277 0.00000 -0.00007 0.00005 -0.00002 1.56275 A2 1.87032 -0.00001 -0.00014 0.00015 0.00001 1.87033 A3 2.09774 -0.00003 0.00000 -0.00001 -0.00000 2.09774 A4 1.90998 0.00002 0.00003 -0.00001 0.00002 1.90999 A5 2.27506 0.00001 -0.00002 0.00002 -0.00000 2.27505 A6 1.95727 0.00001 -0.00007 0.00007 0.00000 1.95727 A7 1.79331 -0.00001 -0.00018 0.00018 -0.00000 1.79331 A8 1.79148 0.00000 -0.00030 0.00028 -0.00003 1.79145 A9 1.87338 0.00001 -0.00009 0.00013 0.00004 1.87342 A10 1.90496 -0.00002 0.00013 -0.00011 0.00002 1.90498 A11 1.93187 -0.00000 0.00000 -0.00003 -0.00003 1.93185 A12 1.91906 0.00000 -0.00021 0.00017 -0.00004 1.91902 A13 1.90787 -0.00001 0.00005 -0.00005 0.00000 1.90787 A14 1.92600 0.00001 0.00011 -0.00011 0.00001 1.92601 A15 1.94183 0.00000 0.00007 -0.00003 0.00003 1.94186 A16 1.97180 0.00000 -0.00010 0.00010 0.00001 1.97181 A17 1.85471 -0.00000 -0.00011 0.00007 -0.00004 1.85467 A18 1.91965 -0.00000 -0.00010 0.00005 -0.00005 1.91960 A19 1.90002 -0.00000 0.00010 -0.00011 -0.00001 1.90002 A20 1.87217 0.00000 0.00015 -0.00009 0.00006 1.87223 A21 1.94729 -0.00003 -0.00002 -0.00003 -0.00005 1.94724 A22 1.89248 -0.00000 0.00004 -0.00006 -0.00002 1.89245 A23 1.87705 0.00002 -0.00005 0.00009 0.00004 1.87710 A24 1.89517 0.00001 0.00006 -0.00003 0.00004 1.89520 A25 1.94497 0.00001 -0.00000 0.00000 -0.00000 1.94497 A26 1.90592 -0.00000 -0.00004 0.00003 -0.00000 1.90592 A27 2.14861 0.00002 0.00015 -0.00006 0.00008 2.14869 A28 2.10561 -0.00001 -0.00007 0.00003 -0.00005 2.10556 A29 2.02896 -0.00001 -0.00007 0.00004 -0.00004 2.02892 A30 1.92504 0.00000 0.00014 -0.00010 0.00004 1.92508 A31 1.93098 0.00000 -0.00003 0.00004 0.00001 1.93099 A32 1.91996 0.00000 -0.00008 0.00006 -0.00002 1.91994 A33 1.89970 -0.00000 -0.00000 -0.00000 -0.00000 1.89970 A34 1.89648 -0.00000 -0.00001 -0.00001 -0.00002 1.89646 A35 1.89094 -0.00000 -0.00002 0.00001 -0.00001 1.89093 A36 1.98162 -0.00001 0.00004 -0.00005 -0.00001 1.98161 A37 2.10879 -0.00001 -0.00003 0.00001 -0.00002 2.10877 A38 2.19240 0.00001 -0.00001 0.00005 0.00003 2.19244 A39 2.08303 0.00000 0.00003 -0.00003 0.00000 2.08303 A40 2.04171 -0.00001 -0.00009 0.00006 -0.00004 2.04167 A41 2.15845 0.00000 0.00006 -0.00002 0.00004 2.15849 A42 2.13449 0.00000 0.00004 -0.00002 0.00001 2.13451 A43 2.05571 0.00000 0.00002 -0.00000 0.00002 2.05572 A44 2.09295 -0.00000 -0.00005 0.00002 -0.00003 2.09292 A45 2.00015 -0.00001 -0.00000 -0.00002 -0.00002 2.00013 A46 2.07685 -0.00000 0.00005 -0.00005 -0.00000 2.07685 A47 2.20618 0.00001 -0.00005 0.00007 0.00002 2.20620 A48 2.04887 -0.00000 -0.00000 0.00000 -0.00000 2.04886 A49 2.11071 -0.00000 0.00002 -0.00002 -0.00000 2.11070 A50 2.12362 0.00000 -0.00002 0.00002 0.00001 2.12362 A51 2.06681 0.00000 0.00000 0.00001 0.00001 2.06682 A52 2.12136 -0.00000 0.00001 -0.00001 -0.00000 2.12136 A53 2.09501 0.00000 -0.00001 0.00000 -0.00001 2.09500 A54 1.92753 -0.00002 0.00015 -0.00015 0.00000 1.92753 A55 2.14418 0.00001 -0.00015 0.00009 -0.00005 2.14413 A56 2.21145 0.00001 -0.00001 0.00006 0.00005 2.21150 A57 1.92294 0.00000 0.00010 -0.00004 0.00005 1.92299 A58 2.10650 -0.00001 -0.00010 0.00003 -0.00006 2.10644 A59 2.25373 0.00000 0.00000 0.00001 0.00001 2.25374 A60 2.06912 0.00000 0.00004 -0.00001 0.00003 2.06915 A61 2.08529 -0.00000 -0.00001 0.00001 -0.00001 2.08528 A62 2.12878 -0.00000 -0.00003 0.00000 -0.00002 2.12875 A63 2.12560 0.00001 -0.00006 0.00009 0.00002 2.12562 A64 2.08535 -0.00000 0.00004 -0.00004 -0.00001 2.08534 A65 2.07224 -0.00001 0.00003 -0.00004 -0.00001 2.07223 A66 2.00244 0.00000 0.00030 -0.00029 0.00001 2.00246 A67 2.12282 0.00000 -0.00017 0.00017 -0.00000 2.12281 A68 2.15792 -0.00000 -0.00013 0.00012 -0.00001 2.15791 A69 2.10983 0.00000 -0.00002 0.00002 0.00000 2.10984 A70 2.10109 0.00000 0.00005 -0.00002 0.00003 2.10112 A71 2.07224 -0.00000 -0.00004 0.00000 -0.00003 2.07221 A72 2.11015 0.00001 0.00002 0.00000 0.00003 2.11018 A73 2.07337 -0.00000 0.00002 -0.00003 -0.00001 2.07335 A74 2.09966 -0.00000 -0.00004 0.00002 -0.00001 2.09965 A75 2.09144 0.00000 -0.00007 0.00006 -0.00001 2.09143 A76 2.09918 -0.00000 -0.00002 0.00001 -0.00000 2.09917 A77 2.09256 -0.00000 0.00009 -0.00007 0.00002 2.09258 A78 2.09104 0.00000 -0.00009 0.00006 -0.00002 2.09101 A79 2.09992 0.00000 0.00001 0.00000 0.00001 2.09993 A80 2.09223 -0.00000 0.00008 -0.00007 0.00001 2.09224 A81 2.09165 -0.00001 0.00012 -0.00010 0.00002 2.09167 A82 2.09487 0.00001 -0.00007 0.00006 -0.00001 2.09485 A83 2.09666 -0.00000 -0.00005 0.00005 -0.00001 2.09666 A84 3.14131 -0.00001 0.00007 -0.00017 -0.00010 3.14121 A85 3.14061 0.00004 0.00030 0.00050 0.00080 3.14141 D1 0.00668 0.00000 0.00012 -0.00013 -0.00001 0.00667 D2 3.12050 0.00000 0.00003 -0.00004 -0.00001 3.12048 D3 -0.00432 -0.00000 -0.00019 0.00020 0.00001 -0.00431 D4 3.13263 0.00000 0.00003 0.00009 0.00011 3.13274 D5 -2.80203 0.00000 0.00025 0.00005 0.00031 -2.80172 D6 -0.72278 0.00001 0.00002 0.00027 0.00029 -0.72249 D7 1.40030 0.00001 0.00025 0.00004 0.00030 1.40059 D8 3.11312 -0.00000 0.00055 -0.00038 0.00017 3.11329 D9 -0.00077 -0.00000 0.00010 -0.00024 -0.00013 -0.00090 D10 -0.98303 0.00000 -0.00013 0.00011 -0.00001 -0.98305 D11 1.10329 -0.00000 -0.00003 0.00002 -0.00001 1.10328 D12 -3.12098 -0.00000 -0.00008 0.00008 -0.00001 -3.12098 D13 2.12428 0.00000 0.00042 -0.00006 0.00036 2.12464 D14 -2.07258 -0.00000 0.00052 -0.00015 0.00036 -2.07222 D15 -0.01366 -0.00000 0.00047 -0.00010 0.00037 -0.01329 D16 -0.00432 0.00001 0.00003 0.00015 0.00017 -0.00415 D17 -3.13891 -0.00000 -0.00008 0.00003 -0.00004 -3.13895 D18 -3.11449 0.00001 -0.00048 0.00031 -0.00017 -3.11466 D19 0.03410 0.00000 -0.00058 0.00019 -0.00039 0.03371 D20 -0.00702 0.00000 -0.00001 0.00001 -0.00000 -0.00703 D21 -3.11928 -0.00000 0.00008 -0.00007 0.00001 -3.11927 D22 0.00364 -0.00000 -0.00014 0.00015 0.00001 0.00365 D23 -3.13399 -0.00000 -0.00000 -0.00004 -0.00004 -3.13403 D24 0.00568 -0.00000 -0.00020 0.00026 0.00006 0.00574 D25 -3.14070 0.00000 0.00005 0.00001 0.00007 -3.14063 D26 0.00722 -0.00001 -0.00014 0.00001 -0.00013 0.00710 D27 3.14148 0.00000 -0.00003 0.00013 0.00010 3.14158 D28 -0.00819 0.00001 0.00021 -0.00017 0.00004 -0.00815 D29 3.13830 0.00000 -0.00004 0.00007 0.00003 3.13833 D30 -0.91925 -0.00001 -0.00013 -0.00002 -0.00015 -0.91939 D31 1.24997 -0.00000 -0.00028 0.00010 -0.00018 1.24979 D32 -2.98491 -0.00000 -0.00022 0.00009 -0.00013 -2.98504 D33 -2.98941 0.00001 -0.00011 -0.00006 -0.00017 -2.98958 D34 -0.82019 0.00001 -0.00027 0.00006 -0.00021 -0.82040 D35 1.22812 0.00001 -0.00021 0.00005 -0.00016 1.22796 D36 1.17695 -0.00001 -0.00015 -0.00000 -0.00016 1.17680 D37 -2.93702 -0.00000 -0.00030 0.00011 -0.00019 -2.93721 D38 -0.88871 -0.00000 -0.00024 0.00010 -0.00014 -0.88885 D39 1.15980 -0.00001 0.00006 -0.00024 -0.00018 1.15962 D40 -0.92494 -0.00000 -0.00002 -0.00012 -0.00014 -0.92508 D41 -3.02490 -0.00001 -0.00001 -0.00014 -0.00016 -3.02506 D42 -3.07276 -0.00001 -0.00010 -0.00004 -0.00014 -3.07290 D43 1.12569 0.00001 -0.00018 0.00007 -0.00011 1.12558 D44 -0.97427 0.00000 -0.00017 0.00005 -0.00012 -0.97439 D45 -0.96683 -0.00001 -0.00010 -0.00006 -0.00016 -0.96699 D46 -3.05156 0.00001 -0.00019 0.00006 -0.00013 -3.05169 D47 1.13166 0.00000 -0.00018 0.00003 -0.00015 1.13152 D48 -3.09570 0.00000 -0.00015 0.00002 -0.00013 -3.09583 D49 0.05175 0.00000 -0.00009 0.00002 -0.00007 0.05168 D50 1.12756 -0.00001 -0.00007 -0.00009 -0.00016 1.12740 D51 -2.00818 -0.00001 -0.00001 -0.00009 -0.00010 -2.00828 D52 -0.98506 -0.00002 0.00009 -0.00020 -0.00011 -0.98517 D53 2.16239 -0.00001 0.00015 -0.00020 -0.00005 2.16234 D54 1.12731 0.00000 -0.00005 -0.00008 -0.00012 1.12719 D55 -0.97553 0.00000 -0.00012 -0.00003 -0.00015 -0.97568 D56 -3.06414 -0.00000 -0.00003 -0.00011 -0.00013 -3.06428 D57 -1.07109 -0.00000 0.00011 -0.00022 -0.00012 -1.07120 D58 3.10926 -0.00000 0.00003 -0.00018 -0.00014 3.10912 D59 1.02065 -0.00000 0.00013 -0.00025 -0.00013 1.02052 D60 -3.11769 0.00000 -0.00008 -0.00008 -0.00016 -3.11785 D61 1.06266 0.00000 -0.00015 -0.00003 -0.00019 1.06247 D62 -1.02596 -0.00000 -0.00006 -0.00011 -0.00017 -1.02613 D63 1.93292 0.00000 0.00003 0.00008 0.00012 1.93303 D64 -1.24000 0.00000 -0.00007 0.00017 0.00011 -1.23989 D65 -2.16897 0.00000 -0.00003 0.00015 0.00013 -2.16884 D66 0.94130 0.00001 -0.00013 0.00024 0.00012 0.94141 D67 -0.10510 0.00000 0.00013 -0.00000 0.00013 -0.10497 D68 3.00517 0.00000 0.00003 0.00009 0.00012 3.00529 D69 -0.00040 -0.00000 -0.00005 0.00007 0.00002 -0.00038 D70 -3.14099 0.00000 0.00008 -0.00003 0.00004 -3.14095 D71 3.13557 -0.00000 -0.00010 0.00007 -0.00004 3.13554 D72 -0.00502 -0.00000 0.00002 -0.00004 -0.00001 -0.00503 D73 3.14040 -0.00000 0.00001 -0.00004 -0.00003 3.14037 D74 0.00732 -0.00000 -0.00005 0.00000 -0.00005 0.00727 D75 0.00428 0.00000 0.00006 -0.00004 0.00002 0.00430 D76 -3.12880 -0.00000 0.00000 0.00000 0.00000 -3.12880 D77 -3.13848 0.00000 0.00005 -0.00002 0.00003 -3.13845 D78 0.00314 0.00000 0.00007 -0.00003 0.00003 0.00317 D79 0.00213 0.00000 -0.00007 0.00008 0.00000 0.00214 D80 -3.13943 0.00000 -0.00006 0.00007 0.00001 -3.13942 D81 -0.00080 -0.00000 -0.00009 0.00007 -0.00002 -0.00081 D82 -3.14108 -0.00000 0.00001 -0.00001 -0.00000 -3.14108 D83 3.13212 0.00000 -0.00003 0.00003 0.00000 3.13212 D84 -0.00817 0.00000 0.00007 -0.00006 0.00001 -0.00815 D85 0.00145 0.00000 0.00023 -0.00024 -0.00002 0.00143 D86 -3.13500 -0.00000 -0.00001 -0.00012 -0.00013 -3.13512 D87 3.13874 0.00000 0.00008 -0.00004 0.00004 3.13878 D88 0.00229 -0.00000 -0.00016 0.00009 -0.00007 0.00222 D89 -3.04552 -0.00001 -0.00095 -0.00016 -0.00111 -3.04663 D90 0.09655 -0.00001 -0.00105 -0.00008 -0.00113 0.09542 D91 0.10055 -0.00001 -0.00080 -0.00037 -0.00117 0.09938 D92 -3.04057 -0.00001 -0.00090 -0.00029 -0.00119 -3.04176 D93 -3.14153 0.00000 -0.00010 0.00009 -0.00001 -3.14154 D94 0.00173 0.00000 0.00004 -0.00004 -0.00000 0.00173 D95 0.00003 0.00000 -0.00011 0.00010 -0.00001 0.00002 D96 -3.13989 0.00000 0.00003 -0.00003 -0.00001 -3.13990 D97 3.14091 -0.00000 0.00018 -0.00016 0.00001 3.14092 D98 -0.00237 -0.00000 0.00004 -0.00003 0.00001 -0.00236 D99 -0.00197 -0.00000 0.00008 -0.00008 -0.00000 -0.00198 D100 3.13794 0.00000 -0.00006 0.00005 -0.00001 3.13793 D101 -3.13652 -0.00000 -0.00013 0.00004 -0.00009 -3.13661 D102 0.01240 -0.00000 -0.00022 0.00004 -0.00018 0.01222 D103 0.00459 -0.00000 -0.00003 -0.00004 -0.00007 0.00453 D104 -3.12967 -0.00000 -0.00012 -0.00004 -0.00016 -3.12983 D105 3.13747 0.00000 0.00012 -0.00005 0.00007 3.13754 D106 -0.00213 0.00000 0.00011 -0.00004 0.00007 -0.00206 D107 -0.00366 0.00000 0.00002 0.00003 0.00005 -0.00360 D108 3.13992 0.00000 0.00001 0.00004 0.00005 3.13997 D109 -0.00241 0.00000 0.00002 0.00002 0.00004 -0.00236 D110 -3.14046 -0.00000 -0.00001 0.00000 -0.00001 -3.14046 D111 3.13197 0.00000 0.00011 0.00002 0.00013 3.13211 D112 -0.00608 0.00000 0.00008 0.00000 0.00008 -0.00600 D113 0.00054 -0.00000 -0.00000 -0.00001 -0.00001 0.00053 D114 -3.13979 -0.00000 -0.00001 -0.00000 -0.00002 -3.13981 D115 3.14012 -0.00000 0.00001 -0.00002 -0.00001 3.14011 D116 -0.00021 -0.00000 -0.00000 -0.00001 -0.00001 -0.00023 D117 -0.00079 -0.00000 -0.00000 -0.00000 -0.00000 -0.00079 D118 -3.14099 -0.00000 -0.00000 -0.00003 -0.00003 -3.14102 D119 3.13727 0.00000 0.00003 0.00002 0.00005 3.13732 D120 -0.00292 -0.00000 0.00003 -0.00001 0.00002 -0.00290 D121 0.00171 0.00000 -0.00001 -0.00000 -0.00001 0.00170 D122 -3.14128 0.00000 -0.00001 0.00003 0.00002 -3.14126 D123 -3.14113 -0.00000 0.00000 -0.00001 -0.00001 -3.14114 D124 -0.00094 0.00000 0.00000 0.00002 0.00002 -0.00092 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004341 0.000006 NO RMS Displacement 0.000687 0.000004 NO Predicted change in Energy=-7.209528D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749531 -1.711946 2.573750 2 9 0 -3.570062 -1.117225 1.742630 3 9 0 -7.010592 -1.116214 -1.428364 4 8 0 -0.870769 0.272359 -1.265019 5 7 0 -2.121750 2.043143 0.711263 6 7 0 1.547619 -1.021990 0.238479 7 7 0 -1.814244 2.736388 -0.407132 8 7 0 -3.474300 3.765575 0.719025 9 7 0 8.646170 0.960484 -1.666358 10 6 0 -1.558735 -0.215435 -0.140784 11 6 0 -0.888262 -1.566810 0.265175 12 6 0 -1.430916 0.805466 1.014796 13 6 0 -3.036729 -0.462004 -0.474312 14 6 0 -0.805762 -2.525503 -0.925842 15 6 0 0.476222 -1.385910 0.875673 16 6 0 -3.969022 -0.896833 0.469121 17 6 0 -3.517008 -0.261992 -1.770889 18 6 0 2.649892 -0.971360 1.062768 19 6 0 -5.304839 -1.123657 0.180868 20 6 0 -4.849203 -0.476269 -2.111725 21 6 0 -3.112702 2.668569 1.366126 22 6 0 2.402663 -1.313921 2.369886 23 6 0 -5.722481 -0.903971 -1.123617 24 6 0 3.944928 -0.566027 0.496906 25 6 0 -2.655597 3.757254 -0.358639 26 6 0 5.126230 -0.601739 1.253878 27 6 0 4.010344 -0.129887 -0.835024 28 6 0 6.335367 -0.209996 0.703583 29 6 0 5.214620 0.263527 -1.396870 30 6 0 6.386951 0.226727 -0.628840 31 6 0 7.632184 0.631150 -1.200984 32 1 0 -1.531135 -2.009716 1.031979 33 1 0 -0.371845 1.029122 1.166539 34 1 0 -1.850745 0.413380 1.940982 35 1 0 -0.149816 -2.116903 -1.695845 36 1 0 -1.796469 -2.690288 -1.357066 37 1 0 -0.406596 -3.490345 -0.602303 38 1 0 -1.063722 1.228278 -1.328826 39 1 0 -2.811312 0.064107 -2.526510 40 1 0 -5.991138 -1.459422 0.949026 41 1 0 -5.208734 -0.317635 -3.122145 42 1 0 -3.526617 2.299646 2.294268 43 1 0 3.085717 -1.349212 3.206538 44 1 0 -2.669374 4.517802 -1.127332 45 1 0 5.108381 -0.944754 2.283015 46 1 0 3.098704 -0.103331 -1.421181 47 1 0 7.242582 -0.242578 1.297386 48 1 0 5.253970 0.600711 -2.427273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438844 0.000000 3 F 8.751647 4.678937 0.000000 4 O 4.615082 4.273532 6.297002 0.000000 5 N 5.080729 3.626190 6.201638 2.933653 0.000000 6 N 2.562514 5.334998 8.719531 3.128010 4.804460 7 N 5.936858 4.749180 6.548854 2.774447 1.351279 8 N 7.161284 4.989857 6.399101 4.787208 2.190028 9 N 9.352931 12.852020 15.795680 9.550221 11.080313 10 C 3.864755 2.899295 5.673800 1.405397 2.478739 11 C 2.834246 3.094681 6.368205 2.392559 3.840865 12 C 3.677233 2.966889 6.387071 2.407389 1.449562 13 C 5.018844 2.372466 4.138816 2.419893 2.918653 14 C 3.915094 4.092108 6.382675 2.819094 5.028365 15 C 1.750561 4.146833 7.837966 3.024368 4.305217 16 C 5.230546 1.352615 3.591619 3.738103 3.480589 17 C 6.259521 3.616498 3.612776 2.746637 3.663533 18 C 2.538288 6.258700 9.977559 4.400055 5.655029 19 C 6.536617 2.334222 2.345054 4.868308 4.521283 20 C 7.404484 4.111335 2.355443 4.135854 4.664300 21 C 5.963565 3.831862 6.109608 4.206068 1.342383 22 C 1.712551 6.008792 10.152594 5.142390 5.872923 23 C 7.497352 3.590789 1.340577 4.994282 5.001753 24 C 3.979570 7.637455 11.137000 5.195980 6.607442 25 C 7.078556 5.386290 6.622762 4.018909 2.089943 26 C 4.704266 8.725257 12.440320 6.562994 7.734536 27 C 4.975495 8.067322 11.080881 4.916499 6.686975 28 C 6.079058 10.001011 13.545518 7.485751 8.752115 29 C 6.293277 9.430460 12.302865 6.086824 7.837957 30 C 6.767240 10.323380 13.488398 7.285692 8.803024 31 C 8.192047 11.713753 14.748419 8.510761 10.039404 32 H 2.768965 2.336405 6.072568 3.304564 4.108205 33 H 3.278899 3.894519 7.443719 2.595012 2.073085 34 H 3.417431 2.310443 6.349503 3.355396 2.059558 35 H 4.382039 4.951823 6.938528 2.532579 5.195062 36 H 4.784411 3.902342 5.447006 3.105265 5.175825 37 H 3.819247 4.597601 7.066233 3.848713 5.940261 38 H 5.211804 4.606188 6.393106 0.977284 2.438317 39 H 6.468897 4.494086 4.498114 2.323884 3.856845 40 H 6.938308 2.570704 2.609418 5.841167 5.224621 41 H 8.359919 5.195250 2.598714 4.755517 5.458732 42 H 5.869959 3.461387 6.137114 4.881797 2.131983 43 H 2.447399 6.818815 11.111798 6.186929 6.697177 44 H 8.012283 6.387601 7.118913 4.612778 3.131175 45 H 4.435390 8.696962 12.675695 7.058339 7.979519 46 H 4.905683 7.450511 10.159913 3.990269 6.033887 47 H 6.778486 10.857096 14.537742 8.523940 9.657058 48 H 7.116782 9.909740 12.424376 6.242682 8.144462 6 7 8 9 10 6 N 0.000000 7 N 5.083734 0.000000 8 N 6.954953 2.254604 0.000000 9 N 7.612361 10.684557 12.667454 0.000000 10 C 3.231688 2.974809 4.500789 10.385097 0.000000 11 C 2.496209 4.452747 5.943728 10.051041 1.562226 12 C 3.579655 2.428432 3.609037 10.428819 1.547237 13 C 4.673104 3.424718 4.414515 11.829394 1.535090 14 C 3.025657 5.382712 7.028822 10.101460 2.553369 15 C 1.298593 4.887246 6.493763 8.872178 2.558173 16 C 5.522878 4.314067 4.695236 12.928765 2.577939 17 C 5.501418 3.708035 4.735271 12.224904 2.548380 18 C 1.377324 5.986361 7.749996 6.865530 4.442128 19 C 6.853455 5.237360 5.248340 14.226263 3.868026 20 C 6.836710 4.736853 5.281737 13.578943 3.844453 21 C 6.050654 2.198872 1.323977 12.263140 3.605977 22 C 2.314999 6.472955 7.941367 7.774675 4.816930 23 C 7.397540 5.388866 5.500391 14.499273 4.333224 24 C 2.453930 6.700097 8.594013 5.395519 5.551564 25 C 6.392555 1.323780 1.353404 11.715887 4.127085 26 C 3.743541 7.878593 9.660674 4.833042 6.839815 27 C 2.830772 6.505724 8.579603 4.834347 5.612835 28 C 4.878339 8.736764 10.584658 3.510905 7.939133 29 C 4.215900 7.516619 9.604097 3.511967 6.905468 30 C 5.072540 8.579461 10.563354 2.592087 7.972931 31 C 6.467368 9.710677 11.698934 1.163272 9.290518 32 H 3.329260 4.967565 6.101460 10.939866 2.143730 33 H 2.958496 2.733444 4.160970 9.452757 2.160260 34 H 4.062965 3.303232 3.919990 11.112941 2.194181 35 H 2.796736 5.290136 7.175468 9.318828 2.831757 36 H 4.063485 5.509221 6.985946 11.066730 2.767807 37 H 3.258627 6.386844 7.987809 10.143701 3.502208 38 H 3.786721 1.920208 4.054930 9.719447 1.934111 39 H 5.274946 3.553448 4.967284 11.524637 2.709019 40 H 7.584793 6.073749 5.804134 15.064760 4.730897 41 H 7.578800 5.312336 5.868172 13.989684 4.713963 42 H 6.403702 3.228084 2.152458 12.870767 4.015927 43 H 3.358898 7.332146 8.682315 7.745867 5.836176 44 H 7.094911 2.103180 2.150067 11.873778 4.960879 45 H 4.106716 8.289176 9.914418 5.634131 7.131420 46 H 2.450361 5.764491 7.921698 5.653866 4.831533 47 H 5.844773 9.685336 11.456499 3.493021 8.918086 48 H 4.845248 7.655178 9.802972 3.495061 7.232363 11 12 13 14 15 11 C 0.000000 12 C 2.546389 0.000000 13 C 2.526528 2.530328 0.000000 14 C 1.531150 3.905412 3.072314 0.000000 15 C 1.505739 2.908377 3.875163 2.487491 0.000000 16 C 3.159358 3.104443 1.395820 3.821609 4.490509 17 C 3.571892 3.640233 1.397063 3.631588 4.920708 18 C 3.675493 4.451112 5.912674 4.279191 2.220742 19 C 4.439555 4.407293 2.451810 4.840627 5.828568 20 C 4.746365 4.806523 2.442619 4.685625 6.173503 21 C 4.909039 2.534363 3.632282 6.128089 5.436885 22 C 3.914581 4.585236 6.196951 4.756443 2.439063 23 C 5.073241 5.090435 2.798249 5.180985 6.530954 24 C 4.941152 5.572153 7.049653 5.332242 3.584353 25 C 5.644314 3.478394 4.238016 6.573937 6.146866 26 C 6.171143 6.710704 8.345062 6.606102 4.730807 27 C 5.222214 5.822716 7.064109 5.379786 4.122389 28 C 7.363013 7.838569 9.449186 7.681948 5.978459 29 C 6.584656 7.090343 8.334402 6.651733 5.507949 30 C 7.546175 8.009714 9.450077 7.707016 6.308793 31 C 8.920687 9.331658 10.749360 9.013273 7.719380 32 H 1.094276 2.817017 2.632705 2.150643 2.107855 33 H 2.796070 1.093013 3.466620 4.147493 2.576082 34 H 2.766922 1.089866 2.829577 4.236473 3.128435 35 H 2.166450 4.186769 3.544728 1.090928 2.745720 36 H 2.172259 4.240242 2.698657 1.092981 3.442623 37 H 2.164373 4.703003 4.013082 1.093130 2.718902 38 H 3.222443 2.409599 2.734959 3.784152 3.750363 39 H 3.761851 3.872462 2.130521 3.645607 4.948261 40 H 5.149615 5.092119 3.427721 5.616029 6.468194 41 H 5.630351 5.713803 3.427749 5.393012 7.031535 42 H 5.101727 2.874297 3.941033 6.407356 5.623029 43 H 4.948886 5.463180 7.198620 5.796882 3.499106 44 H 6.491066 4.461382 5.035856 7.288469 6.982880 45 H 6.357544 6.887238 8.612707 6.911774 4.861289 46 H 4.569624 5.222772 6.218419 4.621378 3.714560 47 H 8.302390 8.741157 10.433182 8.656231 6.875222 48 H 7.048009 7.521799 8.583653 6.981967 6.138647 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645900 6.823743 0.000000 19 C 1.385261 2.783553 8.004917 0.000000 20 C 2.759050 1.391699 8.158366 2.425427 0.000000 21 C 3.774916 4.311905 6.822654 4.537761 5.000089 22 C 6.662224 7.300348 1.373692 8.014586 8.565982 23 C 2.368858 2.386464 8.653407 1.387216 1.386326 24 C 7.920909 7.804858 1.470242 9.271948 9.173317 25 C 4.906200 4.346357 7.247649 5.579681 5.080151 26 C 9.133812 9.163526 2.511054 10.499093 10.528641 27 C 8.121531 7.586456 2.482040 9.422964 8.957762 28 C 10.329915 10.158494 3.780399 11.687704 11.536528 29 C 9.442861 8.755420 3.761993 10.727188 10.116266 30 C 10.474448 9.981559 4.273471 11.797335 11.355364 31 C 11.819981 11.199418 5.702267 13.128421 12.563473 32 H 2.738359 3.854127 4.308146 3.968669 4.821193 33 H 4.139489 4.493051 3.625409 5.471785 5.749778 34 H 2.893118 4.124385 4.790042 4.170282 5.119244 35 H 4.556532 3.845036 4.093969 5.575200 4.994884 36 H 3.357294 3.004684 5.346068 4.138627 3.845851 37 H 4.534880 4.632766 4.296495 5.496122 5.576716 38 H 4.023614 2.904296 4.934477 5.079158 4.224722 39 H 3.352238 1.084117 6.616636 3.867603 2.148732 40 H 2.153084 3.866924 8.655550 1.083426 3.411569 41 H 3.843117 2.165854 8.927421 3.401294 1.084148 42 H 3.707338 4.804955 7.096854 4.398583 5.372868 43 H 7.580728 8.339832 2.220015 8.922275 9.592127 44 H 5.792755 4.896844 7.951228 6.362634 5.537276 45 H 9.256984 9.554980 2.744791 10.624791 10.894342 46 H 7.359050 6.626847 2.669252 8.615518 7.986561 47 H 11.261178 11.188542 4.656068 12.627775 12.565346 48 H 9.782398 8.837711 4.629580 11.012007 10.165311 21 22 23 24 25 21 C 0.000000 22 C 6.876555 0.000000 23 C 5.076693 8.853846 0.000000 24 C 7.812061 2.538894 9.808114 0.000000 25 C 2.090214 7.664703 5.631872 7.936602 0.000000 26 C 8.864960 3.028283 11.110282 1.403481 9.064098 27 C 7.963303 3.775980 9.767823 1.403045 7.731208 28 C 9.899046 4.411506 12.215235 2.425629 9.884576 29 C 9.097399 4.958215 11.002632 2.426245 8.673198 30 C 10.009290 5.219244 12.172166 2.803433 9.711092 31 C 11.233597 6.624373 13.442830 4.232248 10.785199 32 H 4.949683 4.212944 4.841141 5.688392 6.037895 33 H 3.199987 3.825675 6.132778 4.650531 3.870969 34 H 2.647428 4.610749 5.110531 6.052637 4.137335 35 H 6.407426 4.867248 5.731775 4.896968 6.524782 36 H 6.153503 5.780767 4.319607 6.396353 6.580711 37 H 7.009276 4.632782 5.934622 5.356832 7.592436 38 H 3.679066 5.670897 5.127634 5.624891 3.141823 39 H 4.693258 7.284175 3.373453 7.428653 4.285236 40 H 5.049721 8.514453 2.162534 9.986389 6.328470 41 H 5.784059 9.438662 2.145190 9.846255 5.546187 42 H 1.081146 6.944058 5.173676 8.201620 3.149796 43 H 7.612495 1.080645 9.825113 2.948513 8.470489 44 H 3.135847 8.483224 6.222306 8.498968 1.081439 45 H 9.026794 2.732168 11.354047 2.165005 9.453390 46 H 7.350787 4.040073 8.862442 2.146914 7.010356 47 H 10.756924 5.071771 13.205740 3.408800 10.803473 48 H 9.416322 5.899874 11.155540 3.409647 8.763805 26 27 28 29 30 26 C 0.000000 27 C 2.414821 0.000000 28 C 1.385027 2.789169 0.000000 29 C 2.789796 1.385903 2.427386 0.000000 30 C 2.412550 2.412042 1.403118 1.401992 0.000000 31 C 3.718356 3.718983 2.452884 2.453189 1.428815 32 H 6.808242 6.142267 8.076429 7.521446 8.393812 33 H 5.735518 4.955112 6.836405 6.194012 7.039073 34 H 7.083838 6.507973 8.302541 7.815567 8.631248 35 H 6.231633 4.690008 7.172946 5.876479 7.025697 36 H 7.687837 6.367673 8.747851 7.608021 8.718237 37 H 6.511652 5.554835 7.610525 6.805950 7.744004 38 H 6.952326 5.275850 7.806782 6.352397 7.550206 39 H 8.816987 7.030914 9.704143 8.107493 9.393383 40 H 11.154570 10.245982 12.392096 11.577599 12.591658 41 H 11.226832 9.500398 12.161992 10.581145 11.873196 42 H 9.185434 8.514744 10.299869 9.704612 10.541365 43 H 2.921522 4.321564 4.257091 5.322078 5.300175 44 H 9.625555 8.142793 10.333910 8.962637 10.033884 45 H 1.084943 3.404683 2.130720 3.874633 3.389101 46 H 3.393407 1.084146 3.873240 2.147621 3.398428 47 H 2.147053 3.873918 1.084759 3.409954 2.159329 48 H 3.874671 2.148403 3.410121 1.084884 2.158210 31 32 33 34 35 31 C 0.000000 32 H 9.794219 0.000000 33 H 8.356317 3.255241 0.000000 34 H 9.992263 2.607649 1.779338 0.000000 35 H 8.267781 3.059503 4.259109 4.745736 0.000000 36 H 9.997791 2.498222 4.715098 4.529109 1.776235 37 H 9.053570 2.475425 4.853410 4.877801 1.774293 38 H 8.717321 4.034412 2.597153 3.460507 3.487142 39 H 10.542541 4.313055 4.529996 4.582922 3.539827 40 H 13.949478 4.494589 6.149522 4.651261 6.445826 41 H 13.018457 5.800397 6.603185 6.119292 5.555569 42 H 11.811837 4.913850 3.583098 2.547814 6.843222 43 H 6.634640 5.145901 4.666134 5.392311 5.923798 44 H 11.010612 6.968981 4.765645 5.189507 7.119739 45 H 4.581627 6.839767 5.930901 7.098658 6.697305 46 H 4.597868 5.575635 4.474757 6.005678 3.831813 47 H 2.675265 8.953845 7.721000 9.139644 8.192685 48 H 2.675932 8.050988 6.689456 8.342285 6.092726 36 37 38 39 40 36 H 0.000000 37 H 1.772430 0.000000 38 H 3.986587 4.819238 0.000000 39 H 3.159779 4.703123 2.417398 0.000000 40 H 4.942503 6.141530 6.057373 4.950938 0.000000 41 H 4.515367 6.283011 4.773569 2.499627 4.300031 42 H 6.420677 7.186700 4.510043 5.361828 4.691922 43 H 6.816209 5.593565 6.665645 8.345075 9.354026 44 H 7.264386 8.338240 3.666017 4.670464 7.146508 45 H 7.998377 6.724587 7.474110 9.320455 11.191235 46 H 5.537073 4.942626 4.371213 6.014822 9.491158 47 H 9.733543 8.524479 8.834880 10.760903 13.294113 48 H 7.853962 7.218674 6.443110 8.083723 11.920403 41 42 43 44 45 41 H 0.000000 42 H 6.246375 0.000000 43 H 10.484002 7.607191 0.000000 44 H 5.814557 4.166825 9.291144 0.000000 45 H 11.664128 9.224394 2.260012 10.097696 0.000000 46 H 8.482495 7.967040 4.792512 7.396752 4.297425 47 H 13.212614 11.110010 4.706276 11.259989 2.453432 48 H 10.525891 10.113260 6.343765 8.933803 4.959483 46 47 48 46 H 0.000000 47 H 4.957996 0.000000 48 H 2.480538 4.305671 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): 0.2739924 0.0624875 0.0595302 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1720946756 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000011 -0.000064 -0.000054 Rot= 1.000000 -0.000021 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2526 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3409 492. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700202 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0073 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 -0.000000980 -0.000003279 -0.000018491 2 9 0.000001282 -0.000005107 0.000001906 3 9 -0.000016869 0.000000494 -0.000003522 4 8 -0.000011347 0.000011855 0.000001339 5 7 -0.000012795 0.000037445 0.000029513 6 7 -0.000009050 0.000005238 0.000021414 7 7 0.000003063 0.000000399 -0.000009678 8 7 0.000006159 -0.000017013 -0.000004184 9 7 -0.000021349 0.000001281 0.000011626 10 6 0.000002381 -0.000020579 0.000012137 11 6 0.000003114 0.000024073 -0.000011095 12 6 -0.000003551 -0.000005048 -0.000024083 13 6 -0.000003864 0.000000246 -0.000008698 14 6 -0.000002878 -0.000000424 0.000002746 15 6 0.000003084 -0.000004558 -0.000002710 16 6 0.000015317 -0.000002507 0.000002704 17 6 0.000005435 0.000004757 0.000004863 18 6 0.000010995 0.000002314 -0.000001031 19 6 -0.000027632 0.000000989 -0.000021569 20 6 -0.000010399 -0.000001965 -0.000000039 21 6 0.000004664 -0.000020277 0.000001164 22 6 0.000000071 -0.000004511 -0.000002379 23 6 0.000028660 0.000000701 0.000018637 24 6 0.000000776 -0.000007885 -0.000006721 25 6 0.000012259 0.000001263 0.000003573 26 6 -0.000002986 0.000009419 -0.000017857 27 6 -0.000000288 -0.000009541 0.000015892 28 6 -0.000017541 -0.000000506 -0.000014003 29 6 0.000008061 0.000001145 0.000009187 30 6 -0.000006452 0.000002459 0.000008526 31 6 0.000035542 0.000001758 -0.000025035 32 1 -0.000000785 -0.000007708 0.000005259 33 1 0.000001326 0.000003101 -0.000001379 34 1 0.000002676 -0.000003707 0.000005376 35 1 -0.000002427 0.000001972 0.000000895 36 1 -0.000004876 -0.000001710 -0.000006885 37 1 0.000002826 -0.000003798 -0.000006890 38 1 0.000006202 0.000000151 0.000005520 39 1 -0.000000491 0.000004246 0.000002517 40 1 0.000005151 -0.000000559 0.000001572 41 1 0.000001715 0.000003341 0.000003595 42 1 -0.000003165 0.000000526 0.000010657 43 1 0.000001502 -0.000004700 -0.000002400 44 1 -0.000002642 0.000003540 0.000005684 45 1 0.000001332 -0.000002211 0.000007884 46 1 -0.000003462 0.000002700 -0.000003865 47 1 0.000001544 -0.000000906 -0.000000975 48 1 0.000000694 0.000003085 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037445 RMS 0.000010190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023441 RMS 0.000005549 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= -6.50D-08 DEPred=-7.21D-08 R= 9.01D-01 Trust test= 9.01D-01 RLast= 2.82D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00137 0.00331 0.00406 0.00529 0.00712 Eigenvalues --- 0.00808 0.00989 0.01274 0.01485 0.01682 Eigenvalues --- 0.01708 0.01763 0.01802 0.01992 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02157 0.02166 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02270 0.02275 Eigenvalues --- 0.02394 0.02497 0.02499 0.02652 0.02888 Eigenvalues --- 0.03835 0.03876 0.04857 0.04972 0.05373 Eigenvalues --- 0.05609 0.05686 0.05750 0.05868 0.06478 Eigenvalues --- 0.06664 0.08042 0.08231 0.09327 0.12739 Eigenvalues --- 0.14586 0.15875 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16034 0.16084 0.16194 0.16217 0.17089 Eigenvalues --- 0.17638 0.18851 0.19363 0.21965 0.22275 Eigenvalues --- 0.22639 0.22914 0.23478 0.23789 0.24107 Eigenvalues --- 0.24398 0.24680 0.24748 0.24962 0.24990 Eigenvalues --- 0.25009 0.25349 0.25613 0.25815 0.26102 Eigenvalues --- 0.27095 0.27620 0.28849 0.29330 0.30412 Eigenvalues --- 0.31698 0.32873 0.33335 0.33533 0.34426 Eigenvalues --- 0.34462 0.34491 0.34584 0.34801 0.35072 Eigenvalues --- 0.35394 0.35400 0.35465 0.35477 0.35522 Eigenvalues --- 0.35594 0.35641 0.35776 0.35893 0.35987 Eigenvalues --- 0.36732 0.40501 0.41457 0.41644 0.42318 Eigenvalues --- 0.42819 0.43341 0.44709 0.45525 0.46203 Eigenvalues --- 0.46590 0.46761 0.47250 0.47505 0.47593 Eigenvalues --- 0.47852 0.48405 0.48636 0.49768 0.52603 Eigenvalues --- 0.52972 0.53419 0.55556 0.56866 0.61550 Eigenvalues --- 0.62791 0.66334 1.27582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.07583131D-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: 2.16971 -0.71829 -0.48747 -0.14698 0.18303 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117360 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30808 -0.00001 0.00022 -0.00011 0.00011 3.30819 R2 3.23625 0.00000 -0.00010 0.00005 -0.00005 3.23620 R3 2.55607 0.00000 0.00002 0.00000 0.00002 2.55610 R4 2.53332 0.00002 -0.00002 0.00002 0.00000 2.53333 R5 2.65582 -0.00000 -0.00009 0.00002 -0.00007 2.65575 R6 1.84680 -0.00000 -0.00004 0.00003 -0.00002 1.84678 R7 2.55355 0.00001 -0.00006 0.00003 -0.00003 2.55352 R8 2.73928 0.00000 -0.00003 0.00004 0.00001 2.73928 R9 2.53674 -0.00002 0.00002 -0.00002 -0.00000 2.53673 R10 2.45399 -0.00001 -0.00001 -0.00002 -0.00003 2.45396 R11 2.60276 0.00000 0.00008 -0.00003 0.00005 2.60282 R12 2.50158 -0.00001 -0.00002 -0.00000 -0.00002 2.50156 R13 2.50195 -0.00000 0.00003 -0.00003 0.00000 2.50196 R14 2.55756 0.00000 0.00008 -0.00004 0.00004 2.55760 R15 2.19827 -0.00002 0.00003 -0.00003 0.00000 2.19827 R16 2.95218 -0.00001 0.00003 -0.00003 0.00000 2.95219 R17 2.92385 -0.00001 -0.00004 0.00003 -0.00001 2.92385 R18 2.90090 0.00000 -0.00003 0.00003 0.00001 2.90091 R19 2.89345 0.00000 -0.00004 0.00003 -0.00001 2.89344 R20 2.84543 0.00000 -0.00003 0.00001 -0.00002 2.84542 R21 2.06788 0.00001 -0.00001 0.00001 0.00000 2.06788 R22 2.06550 0.00000 -0.00001 0.00001 0.00000 2.06550 R23 2.05955 0.00000 -0.00003 0.00002 -0.00001 2.05954 R24 2.63772 0.00000 -0.00008 0.00004 -0.00005 2.63767 R25 2.64007 -0.00001 0.00008 -0.00004 0.00004 2.64011 R26 2.06156 -0.00000 0.00002 -0.00002 0.00000 2.06156 R27 2.06544 0.00001 -0.00001 0.00002 0.00001 2.06545 R28 2.06572 0.00000 0.00000 0.00001 0.00001 2.06573 R29 2.61776 0.00001 0.00003 0.00001 0.00004 2.61780 R30 2.62993 0.00000 -0.00005 0.00003 -0.00003 2.62990 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00001 2.04868 R32 2.59590 -0.00000 -0.00002 0.00000 -0.00002 2.59589 R33 2.77835 -0.00000 -0.00003 0.00001 -0.00002 2.77833 R34 2.62146 -0.00002 -0.00002 -0.00002 -0.00004 2.62142 R35 2.04738 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61978 -0.00000 0.00006 -0.00003 0.00003 2.61981 R37 2.04874 -0.00000 0.00000 -0.00001 -0.00000 2.04874 R38 2.04307 0.00001 -0.00002 0.00002 0.00000 2.04307 R39 2.04212 0.00000 -0.00001 0.00000 -0.00000 2.04212 R40 2.65219 -0.00001 0.00003 -0.00003 0.00000 2.65219 R41 2.65137 -0.00001 -0.00001 -0.00001 -0.00001 2.65136 R42 2.04362 0.00000 -0.00000 0.00000 -0.00000 2.04362 R43 2.61732 -0.00000 0.00006 -0.00004 0.00002 2.61734 R44 2.05025 0.00001 -0.00004 0.00004 -0.00000 2.05024 R45 2.61898 0.00001 0.00000 0.00001 0.00001 2.61898 R46 2.04874 0.00000 -0.00000 0.00001 0.00001 2.04874 R47 2.65151 -0.00001 -0.00002 -0.00000 -0.00002 2.65149 R48 2.04990 0.00000 -0.00002 0.00002 -0.00001 2.04989 R49 2.64938 -0.00001 0.00002 -0.00003 -0.00000 2.64938 R50 2.05013 0.00000 -0.00003 0.00002 -0.00001 2.05012 R51 2.70007 0.00002 -0.00004 0.00005 0.00001 2.70008 A1 1.56275 0.00001 -0.00005 0.00004 -0.00001 1.56273 A2 1.87033 0.00000 0.00005 -0.00002 0.00004 1.87037 A3 2.09774 -0.00002 0.00000 -0.00004 -0.00004 2.09770 A4 1.90999 0.00001 0.00000 0.00003 0.00003 1.91002 A5 2.27505 0.00001 0.00001 0.00000 0.00001 2.27506 A6 1.95727 0.00001 -0.00001 0.00005 0.00003 1.95731 A7 1.79331 -0.00001 0.00001 -0.00003 -0.00002 1.79330 A8 1.79145 0.00001 -0.00007 0.00005 -0.00002 1.79144 A9 1.87342 0.00001 0.00009 -0.00006 0.00002 1.87344 A10 1.90498 -0.00001 0.00010 -0.00008 0.00002 1.90499 A11 1.93185 0.00000 -0.00006 0.00006 -0.00001 1.93184 A12 1.91902 0.00001 -0.00012 0.00009 -0.00003 1.91899 A13 1.90787 -0.00001 -0.00001 -0.00001 -0.00001 1.90786 A14 1.92601 0.00001 0.00000 0.00001 0.00001 1.92602 A15 1.94186 -0.00000 0.00007 -0.00005 0.00002 1.94189 A16 1.97181 0.00000 -0.00000 0.00003 0.00003 1.97184 A17 1.85467 0.00000 -0.00009 0.00007 -0.00002 1.85465 A18 1.91960 0.00001 -0.00011 0.00008 -0.00002 1.91958 A19 1.90002 -0.00000 -0.00000 -0.00003 -0.00003 1.89999 A20 1.87223 -0.00000 0.00014 -0.00012 0.00002 1.87225 A21 1.94724 -0.00000 -0.00010 0.00012 0.00002 1.94725 A22 1.89245 -0.00001 -0.00003 -0.00002 -0.00005 1.89240 A23 1.87710 0.00001 0.00008 -0.00005 0.00004 1.87713 A24 1.89520 0.00000 0.00007 -0.00001 0.00005 1.89526 A25 1.94497 -0.00000 -0.00001 -0.00003 -0.00004 1.94493 A26 1.90592 -0.00000 -0.00002 -0.00000 -0.00002 1.90590 A27 2.14869 -0.00000 0.00015 -0.00007 0.00008 2.14877 A28 2.10556 0.00000 -0.00009 0.00005 -0.00004 2.10552 A29 2.02892 -0.00000 -0.00007 0.00002 -0.00004 2.02888 A30 1.92508 -0.00000 0.00009 -0.00007 0.00002 1.92510 A31 1.93099 0.00000 0.00002 0.00001 0.00003 1.93102 A32 1.91994 0.00001 -0.00005 0.00006 0.00001 1.91995 A33 1.89970 -0.00000 -0.00001 -0.00001 -0.00001 1.89968 A34 1.89646 -0.00000 -0.00004 0.00001 -0.00003 1.89642 A35 1.89093 -0.00000 -0.00002 0.00000 -0.00001 1.89091 A36 1.98161 -0.00001 -0.00001 -0.00003 -0.00003 1.98157 A37 2.10877 -0.00000 -0.00006 0.00001 -0.00004 2.10873 A38 2.19244 0.00001 0.00006 0.00001 0.00007 2.19251 A39 2.08303 0.00000 -0.00000 0.00001 0.00000 2.08303 A40 2.04167 0.00000 -0.00006 0.00002 -0.00004 2.04162 A41 2.15849 -0.00000 0.00007 -0.00003 0.00004 2.15853 A42 2.13451 -0.00000 0.00003 -0.00001 0.00001 2.13452 A43 2.05572 -0.00000 0.00004 -0.00002 0.00001 2.05574 A44 2.09292 0.00000 -0.00006 0.00004 -0.00002 2.09290 A45 2.00013 -0.00001 -0.00003 -0.00001 -0.00005 2.00009 A46 2.07685 -0.00000 -0.00001 -0.00001 -0.00001 2.07684 A47 2.20620 0.00001 0.00004 0.00002 0.00006 2.20626 A48 2.04886 -0.00000 -0.00001 -0.00000 -0.00001 2.04886 A49 2.11070 -0.00000 -0.00000 -0.00002 -0.00003 2.11068 A50 2.12362 0.00001 0.00001 0.00002 0.00003 2.12365 A51 2.06682 0.00000 0.00002 -0.00000 0.00002 2.06684 A52 2.12136 -0.00000 -0.00000 -0.00001 -0.00001 2.12135 A53 2.09500 0.00000 -0.00002 0.00001 -0.00001 2.09499 A54 1.92753 -0.00001 0.00003 -0.00004 -0.00001 1.92752 A55 2.14413 0.00001 -0.00012 0.00009 -0.00003 2.14410 A56 2.21150 0.00000 0.00010 -0.00005 0.00005 2.21155 A57 1.92299 -0.00000 0.00010 -0.00005 0.00006 1.92305 A58 2.10644 0.00000 -0.00013 0.00006 -0.00007 2.10637 A59 2.25374 0.00000 0.00003 -0.00001 0.00002 2.25376 A60 2.06915 -0.00000 0.00005 -0.00002 0.00003 2.06918 A61 2.08528 -0.00000 -0.00001 -0.00000 -0.00001 2.08527 A62 2.12875 0.00000 -0.00004 0.00002 -0.00002 2.12873 A63 2.12562 0.00001 0.00004 0.00000 0.00004 2.12566 A64 2.08534 -0.00000 -0.00002 0.00001 -0.00001 2.08533 A65 2.07223 -0.00001 -0.00003 -0.00001 -0.00003 2.07219 A66 2.00246 -0.00001 0.00002 -0.00001 0.00001 2.00247 A67 2.12281 0.00001 -0.00001 0.00002 0.00001 2.12282 A68 2.15791 0.00000 -0.00002 -0.00001 -0.00003 2.15788 A69 2.10984 0.00000 0.00001 0.00000 0.00001 2.10985 A70 2.10112 0.00000 0.00005 -0.00001 0.00005 2.10116 A71 2.07221 -0.00000 -0.00006 0.00001 -0.00005 2.07216 A72 2.11018 0.00000 0.00005 -0.00001 0.00004 2.11022 A73 2.07335 0.00000 -0.00003 0.00001 -0.00002 2.07334 A74 2.09965 -0.00000 -0.00002 0.00000 -0.00002 2.09963 A75 2.09143 0.00001 -0.00003 0.00004 0.00001 2.09144 A76 2.09917 -0.00000 -0.00000 -0.00001 -0.00002 2.09915 A77 2.09258 -0.00000 0.00003 -0.00003 0.00001 2.09259 A78 2.09101 0.00000 -0.00005 0.00004 -0.00001 2.09100 A79 2.09993 -0.00000 0.00003 -0.00002 0.00001 2.09995 A80 2.09224 -0.00000 0.00002 -0.00002 -0.00000 2.09224 A81 2.09167 -0.00001 0.00005 -0.00006 -0.00001 2.09166 A82 2.09485 0.00001 -0.00003 0.00003 0.00000 2.09486 A83 2.09666 0.00000 -0.00002 0.00002 0.00001 2.09666 A84 3.14121 -0.00000 -0.00052 0.00051 -0.00001 3.14120 A85 3.14141 -0.00001 0.00035 -0.00061 -0.00026 3.14115 D1 0.00667 0.00000 -0.00009 0.00018 0.00009 0.00677 D2 3.12048 0.00000 -0.00011 0.00020 0.00009 3.12057 D3 -0.00431 -0.00000 0.00013 -0.00023 -0.00011 -0.00442 D4 3.13274 0.00000 0.00020 -0.00004 0.00016 3.13290 D5 -2.80172 0.00000 0.00064 -0.00005 0.00058 -2.80114 D6 -0.72249 0.00001 0.00060 -0.00003 0.00057 -0.72192 D7 1.40059 0.00001 0.00063 -0.00004 0.00059 1.40118 D8 3.11329 -0.00000 0.00023 0.00005 0.00028 3.11357 D9 -0.00090 0.00000 -0.00026 0.00029 0.00003 -0.00088 D10 -0.98305 0.00000 -0.00017 -0.00000 -0.00018 -0.98323 D11 1.10328 -0.00000 -0.00017 0.00003 -0.00014 1.10314 D12 -3.12098 -0.00000 -0.00016 -0.00000 -0.00016 -3.12115 D13 2.12464 -0.00000 0.00043 -0.00030 0.00014 2.12478 D14 -2.07222 -0.00000 0.00044 -0.00026 0.00018 -2.07204 D15 -0.01329 -0.00001 0.00045 -0.00030 0.00015 -0.01314 D16 -0.00415 0.00000 0.00020 -0.00007 0.00013 -0.00401 D17 -3.13895 -0.00000 -0.00006 -0.00005 -0.00011 -3.13906 D18 -3.11466 0.00000 -0.00036 0.00020 -0.00015 -3.11482 D19 0.03371 0.00000 -0.00062 0.00022 -0.00040 0.03332 D20 -0.00703 0.00000 0.00002 -0.00007 -0.00005 -0.00707 D21 -3.11927 -0.00000 0.00004 -0.00009 -0.00004 -3.11931 D22 0.00365 -0.00000 0.00008 -0.00012 -0.00004 0.00362 D23 -3.13403 -0.00000 -0.00005 -0.00004 -0.00009 -3.13412 D24 0.00574 -0.00000 0.00024 -0.00043 -0.00018 0.00556 D25 -3.14063 0.00000 0.00006 0.00001 0.00007 -3.14056 D26 0.00710 -0.00000 -0.00005 -0.00018 -0.00023 0.00687 D27 3.14158 -0.00000 0.00022 -0.00020 0.00003 -3.14158 D28 -0.00815 0.00000 -0.00013 0.00039 0.00026 -0.00788 D29 3.13833 -0.00000 0.00006 -0.00005 0.00000 3.13834 D30 -0.91939 -0.00001 -0.00016 0.00005 -0.00011 -0.91950 D31 1.24979 0.00000 -0.00025 0.00015 -0.00010 1.24969 D32 -2.98504 -0.00000 -0.00014 0.00006 -0.00007 -2.98512 D33 -2.98958 0.00000 -0.00026 0.00013 -0.00013 -2.98971 D34 -0.82040 0.00001 -0.00036 0.00024 -0.00012 -0.82052 D35 1.22796 0.00001 -0.00024 0.00015 -0.00010 1.22786 D36 1.17680 -0.00000 -0.00018 0.00007 -0.00011 1.17669 D37 -2.93721 0.00000 -0.00028 0.00018 -0.00010 -2.93731 D38 -0.88885 -0.00000 -0.00016 0.00009 -0.00008 -0.88892 D39 1.15962 -0.00001 -0.00030 -0.00004 -0.00035 1.15927 D40 -0.92508 -0.00000 -0.00025 -0.00008 -0.00033 -0.92540 D41 -3.02506 -0.00000 -0.00027 -0.00005 -0.00032 -3.02537 D42 -3.07290 -0.00000 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-3.11785 0.00000 -0.00033 0.00007 -0.00025 -3.11810 D61 1.06247 0.00000 -0.00039 0.00012 -0.00027 1.06220 D62 -1.02613 0.00000 -0.00035 0.00007 -0.00028 -1.02641 D63 1.93303 0.00000 0.00023 0.00011 0.00033 1.93337 D64 -1.23989 0.00000 0.00020 0.00013 0.00033 -1.23957 D65 -2.16884 0.00000 0.00023 0.00014 0.00037 -2.16848 D66 0.94141 0.00000 0.00020 0.00016 0.00036 0.94178 D67 -0.10497 -0.00000 0.00025 0.00008 0.00033 -0.10464 D68 3.00529 0.00000 0.00022 0.00010 0.00032 3.00561 D69 -0.00038 -0.00000 0.00004 -0.00001 0.00003 -0.00035 D70 -3.14095 -0.00000 0.00011 -0.00010 0.00001 -3.14094 D71 3.13554 -0.00000 -0.00008 0.00009 0.00001 3.13554 D72 -0.00503 -0.00000 -0.00002 0.00000 -0.00002 -0.00505 D73 3.14037 -0.00000 -0.00008 0.00005 -0.00002 3.14035 D74 0.00727 -0.00000 -0.00010 0.00006 -0.00004 0.00722 D75 0.00430 0.00000 0.00004 -0.00004 0.00000 0.00430 D76 -3.12880 -0.00000 0.00002 -0.00004 -0.00002 -3.12882 D77 -3.13845 0.00000 0.00006 -0.00006 0.00000 -3.13845 D78 0.00317 0.00000 0.00007 -0.00006 0.00001 0.00318 D79 0.00214 0.00000 -0.00000 0.00003 0.00002 0.00216 D80 -3.13942 0.00000 0.00001 0.00002 0.00003 -3.13939 D81 -0.00081 0.00000 -0.00005 0.00006 0.00001 -0.00080 D82 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D83 3.13212 0.00000 -0.00002 0.00005 0.00003 3.13215 D84 -0.00815 0.00000 0.00003 -0.00001 0.00002 -0.00813 D85 0.00143 0.00000 -0.00014 0.00025 0.00011 0.00154 D86 -3.13512 -0.00000 -0.00023 0.00004 -0.00019 -3.13531 D87 3.13878 0.00000 0.00000 0.00016 0.00016 3.13894 D88 0.00222 -0.00000 -0.00008 -0.00005 -0.00013 0.00209 D89 -3.04663 -0.00001 -0.00170 -0.00033 -0.00203 -3.04866 D90 0.09542 -0.00001 -0.00177 -0.00023 -0.00200 0.09342 D91 0.09938 -0.00001 -0.00186 -0.00024 -0.00209 0.09728 D92 -3.04176 -0.00001 -0.00193 -0.00013 -0.00206 -3.04382 D93 -3.14154 0.00000 -0.00002 0.00003 0.00001 -3.14153 D94 0.00173 -0.00000 0.00000 -0.00002 -0.00001 0.00171 D95 0.00002 0.00000 -0.00004 0.00004 -0.00000 0.00002 D96 -3.13990 0.00000 -0.00001 -0.00001 -0.00002 -3.13992 D97 3.14092 -0.00000 0.00005 -0.00007 -0.00002 3.14090 D98 -0.00236 -0.00000 0.00002 -0.00002 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00002 -0.00001 -0.00199 D100 3.13793 0.00000 -0.00002 0.00003 0.00001 3.13794 D101 -3.13661 0.00000 -0.00016 0.00006 -0.00011 -3.13672 D102 0.01222 -0.00000 -0.00031 0.00005 -0.00026 0.01196 D103 0.00453 -0.00000 -0.00009 -0.00005 -0.00014 0.00439 D104 -3.12983 -0.00000 -0.00024 -0.00005 -0.00029 -3.13012 D105 3.13754 -0.00000 0.00014 -0.00006 0.00008 3.13762 D106 -0.00206 -0.00000 0.00014 -0.00006 0.00007 -0.00199 D107 -0.00360 0.00000 0.00007 0.00004 0.00011 -0.00349 D108 3.13997 0.00000 0.00007 0.00004 0.00010 3.14008 D109 -0.00236 0.00000 0.00005 0.00002 0.00006 -0.00230 D110 -3.14046 0.00000 -0.00001 0.00000 -0.00001 -3.14047 D111 3.13211 0.00000 0.00020 0.00002 0.00022 3.13232 D112 -0.00600 0.00000 0.00014 0.00001 0.00015 -0.00585 D113 0.00053 -0.00000 -0.00000 -0.00001 -0.00001 0.00052 D114 -3.13981 -0.00000 -0.00003 -0.00001 -0.00004 -3.13984 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00023 -0.00000 -0.00003 -0.00000 -0.00003 -0.00026 D117 -0.00079 0.00000 0.00002 0.00002 0.00004 -0.00075 D118 -3.14102 0.00000 0.00000 -0.00000 0.00000 -3.14102 D119 3.13732 0.00000 0.00008 0.00003 0.00011 3.13743 D120 -0.00290 0.00000 0.00006 0.00001 0.00007 -0.00283 D121 0.00170 -0.00000 -0.00004 -0.00002 -0.00007 0.00164 D122 -3.14126 -0.00000 -0.00002 -0.00000 -0.00003 -3.14128 D123 -3.14114 -0.00000 -0.00002 -0.00002 -0.00004 -3.14118 D124 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007437 0.000006 NO RMS Displacement 0.001174 0.000004 NO Predicted change in Energy=-5.317050D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749595 -1.712893 2.573504 2 9 0 -3.570162 -1.118453 1.742313 3 9 0 -7.010676 -1.116110 -1.428700 4 8 0 -0.870898 0.272421 -1.264838 5 7 0 -2.121472 2.043115 0.711512 6 7 0 1.547475 -1.021958 0.238439 7 7 0 -1.813351 2.736497 -0.406610 8 7 0 -3.473365 3.766049 0.719311 9 7 0 8.645850 0.960951 -1.666579 10 6 0 -1.558846 -0.215512 -0.140699 11 6 0 -0.888394 -1.566945 0.265110 12 6 0 -1.431035 0.805209 1.015036 13 6 0 -3.036839 -0.462046 -0.474273 14 6 0 -0.806014 -2.525578 -0.925956 15 6 0 0.476137 -1.386187 0.875522 16 6 0 -3.969104 -0.897440 0.468892 17 6 0 -3.517159 -0.261418 -1.770762 18 6 0 2.649817 -0.971530 1.062695 19 6 0 -5.304924 -1.124235 0.180537 20 6 0 -4.849320 -0.475647 -2.111704 21 6 0 -3.112314 2.668794 1.366298 22 6 0 2.402628 -1.314541 2.369695 23 6 0 -5.722586 -0.903934 -1.123816 24 6 0 3.944791 -0.565999 0.496863 25 6 0 -2.654225 3.757738 -0.358048 26 6 0 5.125781 -0.599586 1.254421 27 6 0 4.010489 -0.131781 -0.835673 28 6 0 6.334877 -0.207794 0.704046 29 6 0 5.214711 0.261691 -1.397603 30 6 0 6.386737 0.226903 -0.629016 31 6 0 7.631931 0.631363 -1.201232 32 1 0 -1.531255 -2.009881 1.031908 33 1 0 -0.371956 1.028625 1.167084 34 1 0 -1.851165 0.413071 1.941060 35 1 0 -0.150293 -2.116874 -1.696099 36 1 0 -1.796784 -2.690520 -1.356988 37 1 0 -0.406618 -3.490377 -0.602552 38 1 0 -1.063401 1.228449 -1.328236 39 1 0 -2.811520 0.065155 -2.526227 40 1 0 -5.991167 -1.460432 0.948553 41 1 0 -5.208859 -0.316525 -3.122043 42 1 0 -3.526670 2.299715 2.294183 43 1 0 3.085718 -1.350236 3.206299 44 1 0 -2.667504 4.518473 -1.126562 45 1 0 5.107757 -0.940819 2.284147 46 1 0 3.099084 -0.106768 -1.422269 47 1 0 7.241830 -0.238728 1.298329 48 1 0 5.254262 0.597342 -2.428493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438980 0.000000 3 F 8.751892 4.678939 0.000000 4 O 4.615230 4.273584 6.296963 0.000000 5 N 5.081106 3.627226 6.202058 2.933471 0.000000 6 N 2.562525 5.334900 8.719528 3.127905 4.804128 7 N 5.936906 4.750252 6.549766 2.774247 1.351264 8 N 7.161720 4.991419 6.400156 4.786974 2.190018 9 N 9.352999 12.852059 15.795492 9.550076 11.079784 10 C 3.864965 2.899384 5.673841 1.405361 2.478751 11 C 2.834254 3.094375 6.368248 2.392554 3.840871 12 C 3.677609 2.967368 6.387152 2.407373 1.449566 13 C 5.019029 2.372458 4.138854 2.419863 2.918872 14 C 3.914921 4.091476 6.382569 2.819193 5.028388 15 C 1.750617 4.146751 7.838033 3.024339 4.305181 16 C 5.230724 1.352628 3.591634 3.738084 3.481304 17 C 6.259762 3.616492 3.612778 2.746569 3.663400 18 C 2.538308 6.258723 9.977629 4.400030 5.654787 19 C 6.536820 2.334219 2.345059 4.868300 4.521991 20 C 7.404715 4.111313 2.355451 4.135774 4.664318 21 C 5.964132 3.833309 6.110216 4.205880 1.342381 22 C 1.712525 6.008851 10.152708 5.142398 5.872896 23 C 7.497581 3.590772 1.340578 4.994254 5.002154 24 C 3.979583 7.637465 11.136996 5.195902 6.607049 25 C 7.078686 5.387735 6.624149 4.018701 2.089908 26 C 4.704299 8.725061 12.440238 6.562562 7.733129 27 C 4.975524 8.067578 11.080915 4.916859 6.687668 28 C 6.079109 10.000855 13.545385 7.485340 8.750800 29 C 6.293325 9.430688 12.302821 6.087067 7.838458 30 C 6.767297 10.323421 13.488286 7.285575 8.802571 31 C 8.192113 11.713804 14.748266 8.510640 10.038950 32 H 2.768935 2.335907 6.072682 3.304544 4.108258 33 H 3.278997 3.894785 7.443829 2.595194 2.073051 34 H 3.418138 2.310848 6.349349 3.355367 2.059587 35 H 4.382067 4.951265 6.938147 2.532585 5.194963 36 H 4.784201 3.901529 5.446887 3.105603 5.176042 37 H 3.818850 4.597002 7.066346 3.848743 5.940288 38 H 5.211720 4.606525 6.393523 0.977275 2.437984 39 H 6.469178 4.494096 4.498095 2.323806 3.856352 40 H 6.938449 2.570655 2.609462 5.841150 5.225473 41 H 8.360161 5.195226 2.598709 4.755415 5.458571 42 H 5.870732 3.462705 6.137264 4.881565 2.131964 43 H 2.447328 6.818923 11.111940 6.186994 6.697284 44 H 8.012302 6.389066 7.120600 4.612578 3.131144 45 H 4.435470 8.696632 12.675661 7.057731 7.977392 46 H 4.905704 7.450968 10.160023 3.991156 6.035663 47 H 6.778521 10.856805 14.537552 8.523348 9.655185 48 H 7.116824 9.910098 12.424339 6.243176 8.145633 6 7 8 9 10 6 N 0.000000 7 N 5.083034 0.000000 8 N 6.954501 2.254622 0.000000 9 N 7.612355 10.683397 12.666350 0.000000 10 C 3.231615 2.974868 4.500870 10.384999 0.000000 11 C 2.496233 4.452682 5.943837 10.051044 1.562229 12 C 3.579548 2.428398 3.609036 10.428755 1.547233 13 C 4.673050 3.425227 4.414972 11.829275 1.535094 14 C 3.025822 5.382740 7.028957 10.101591 2.553388 15 C 1.298577 4.886936 6.493728 8.872178 2.558192 16 C 5.522794 4.315006 4.696445 12.928685 2.577978 17 C 5.501439 3.708284 4.735280 12.224722 2.548372 18 C 1.377352 5.985666 7.749576 6.865554 4.442136 19 C 6.853407 5.238423 5.249739 14.226171 3.868083 20 C 6.836711 4.737332 5.282034 13.578717 3.844443 21 C 6.050401 2.198884 1.323978 12.262524 3.606040 22 C 2.314982 6.472501 7.941251 7.774779 4.816973 23 C 7.397531 5.389735 5.501350 14.499115 4.333263 24 C 2.453936 6.699175 8.593321 5.395555 5.551518 25 C 6.391837 1.323767 1.353426 11.714349 4.127204 26 C 3.743646 7.876549 9.658696 4.833053 6.839452 27 C 2.830648 6.506016 8.580159 4.834360 5.613154 28 C 4.878409 8.734761 10.582688 3.510901 7.938799 29 C 4.215805 7.516675 9.604401 3.511983 6.905694 30 C 5.072532 8.578402 10.562441 2.592095 7.972859 31 C 6.467359 9.709602 11.697964 1.163274 9.290443 32 H 3.329289 4.967597 6.101710 10.939888 2.143718 33 H 2.958292 2.733306 4.160856 9.452780 2.160296 34 H 4.063125 3.303225 3.920033 11.113171 2.194148 35 H 2.797087 5.289968 7.175360 9.319120 2.831690 36 H 4.063688 5.509628 6.986360 11.066964 2.767966 37 H 3.258656 6.386803 7.987989 10.143651 3.502239 38 H 3.786222 1.919903 4.054601 9.718826 1.934098 39 H 5.275039 3.553194 4.966707 11.524442 2.709005 40 H 7.584698 6.074934 5.805857 15.064669 4.730937 41 H 7.578821 5.312626 5.868164 13.989399 4.713938 42 H 6.403635 3.228084 2.152486 12.870515 4.015887 43 H 3.358891 7.331806 8.682341 7.746070 5.836263 44 H 7.094058 2.103175 2.150070 11.871797 4.961014 45 H 4.106959 8.286409 9.911557 5.634099 7.130887 46 H 2.450105 5.766086 7.923520 5.653877 4.832242 47 H 5.844869 9.682722 11.453773 3.493019 8.917581 48 H 4.845093 7.656054 9.804124 3.495081 7.232785 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.526521 2.530332 0.000000 14 C 1.531144 3.905412 3.072258 0.000000 15 C 1.505730 2.908434 3.875176 2.487458 0.000000 16 C 3.159199 3.104687 1.395795 3.821200 4.490478 17 C 3.572056 3.640093 1.397084 3.631863 4.920807 18 C 3.675541 4.451116 5.912690 4.279319 2.220779 19 C 4.439469 4.407512 2.451832 4.840277 5.828576 20 C 4.746484 4.806429 2.442632 4.685781 6.173581 21 C 4.909167 2.534370 3.632569 6.128210 5.436977 22 C 3.914564 4.585348 6.196992 4.756397 2.439068 23 C 5.073274 5.090507 2.798286 5.180884 6.531010 24 C 4.941182 5.572093 7.049615 5.332402 3.584361 25 C 5.644354 3.478359 4.238688 6.574075 6.146611 26 C 6.171290 6.709887 8.344799 6.606790 4.730908 27 C 5.222114 5.823509 7.064314 5.379323 4.122301 28 C 7.363125 7.837875 9.448923 7.682536 5.978532 29 C 6.584559 7.090993 8.334532 6.651349 5.507875 30 C 7.546183 8.009676 9.449994 7.707139 6.308794 31 C 8.920687 9.331636 10.749264 9.013377 7.719378 32 H 1.094276 2.816924 2.632709 2.150616 2.107860 33 H 2.795934 1.093015 3.466663 4.147479 2.575963 34 H 2.766984 1.089863 2.829396 4.236483 3.128744 35 H 2.166461 4.186779 3.544498 1.090930 2.745825 36 H 2.172279 4.240329 2.698707 1.092987 3.442609 37 H 2.164379 4.702986 4.013142 1.093135 2.718746 38 H 3.222361 2.409400 2.735230 3.784283 3.750073 39 H 3.762144 3.872204 2.130546 3.646206 4.948432 40 H 5.149440 5.092382 3.427719 5.615526 6.468143 41 H 5.630522 5.713638 3.427759 5.393307 7.031635 42 H 5.101833 2.874274 3.941015 6.407396 5.623250 43 H 4.948850 5.463390 7.198694 5.796769 3.499103 44 H 6.491094 4.461348 5.036611 7.288624 6.982538 45 H 6.357859 6.885859 8.612349 6.912952 4.861530 46 H 4.569392 5.224379 6.218881 4.620255 3.714378 47 H 8.302545 8.740060 10.432787 8.657074 6.875320 48 H 7.047827 7.522918 8.583918 6.981202 6.138516 16 17 18 19 20 16 C 0.000000 17 C 2.371672 0.000000 18 C 6.645917 6.823807 0.000000 19 C 1.385280 2.783545 8.004963 0.000000 20 C 2.759015 1.391685 8.158417 2.425409 0.000000 21 C 3.775905 4.311750 6.822484 4.538793 5.000119 22 C 6.662281 7.300434 1.373684 8.014674 8.566063 23 C 2.368852 2.386477 8.653470 1.387195 1.386343 24 C 7.920881 7.804844 1.470231 9.271942 9.173285 25 C 4.907486 4.346726 7.246886 5.581212 5.080875 26 C 9.133602 9.163323 2.511075 10.498956 10.528475 27 C 8.121701 7.586612 2.482017 9.423087 8.957830 28 C 10.329711 10.158256 3.780422 11.687553 11.536310 29 C 9.442979 8.755481 3.761992 10.727257 10.116241 30 C 10.474397 9.981443 4.273488 11.797283 11.355215 31 C 11.819923 11.199270 5.702288 13.128353 12.563282 32 H 2.738177 3.854334 4.308188 3.968599 4.821382 33 H 4.139646 4.493045 3.625277 5.471951 5.749788 34 H 2.893161 4.124087 4.790354 4.170276 5.118949 35 H 4.556042 3.845007 4.094310 5.574703 4.994718 36 H 3.356776 3.005234 5.346219 4.138149 3.846197 37 H 4.534602 4.633179 4.296445 5.495931 5.577072 38 H 4.023951 2.904559 4.934009 5.079571 4.225038 39 H 3.352212 1.084114 6.616743 3.867594 2.148702 40 H 2.153085 3.866914 8.655556 1.083423 3.411567 41 H 3.843081 2.165836 8.927478 3.401273 1.084146 42 H 3.707996 4.804505 7.096943 4.399218 5.372511 43 H 7.580826 8.339943 2.220015 8.922398 9.592230 44 H 5.794114 4.897373 7.950276 6.364326 5.538236 45 H 9.256696 9.554740 2.744878 10.624629 10.894185 46 H 7.359411 6.627220 2.669213 8.615775 7.986771 47 H 11.260857 11.188194 4.656083 12.627535 12.565045 48 H 9.782622 8.837868 4.629566 11.012142 10.165334 21 22 23 24 25 21 C 0.000000 22 C 6.876653 0.000000 23 C 5.077260 8.853944 0.000000 24 C 7.811692 2.538913 9.808108 0.000000 25 C 2.090218 7.664227 5.633154 7.935527 0.000000 26 C 8.863466 3.028292 11.110162 1.403481 9.061723 27 C 7.964058 3.776046 9.767907 1.403037 7.731423 28 C 9.897614 4.411559 12.215077 2.425644 9.882179 29 C 9.097947 4.958311 11.002641 2.426267 8.673130 30 C 10.008800 5.219333 12.172071 2.803462 9.709749 31 C 11.233082 6.624475 13.442703 4.232282 10.783793 32 H 4.949905 4.212910 4.841231 5.688422 6.038084 33 H 3.199906 3.825575 6.132882 4.650412 3.870767 34 H 2.647477 4.611197 5.110368 6.052883 4.137342 35 H 6.407376 4.867425 5.731421 4.897347 6.524655 36 H 6.153792 5.780705 4.319511 6.396564 6.581270 37 H 7.009461 4.632535 5.934721 5.356815 7.592542 38 H 3.678743 5.670525 5.128046 5.624323 3.141542 39 H 4.692671 7.284295 3.373454 7.428672 4.284963 40 H 5.051021 8.514501 2.162531 9.986355 6.330220 41 H 5.783842 9.438748 2.145198 9.846219 5.546660 42 H 1.081148 6.944432 5.173792 8.201549 3.149812 43 H 7.612740 1.080644 9.825238 2.948572 8.470119 44 H 3.135844 8.482577 6.223827 8.497636 1.081438 45 H 9.024484 2.732161 11.353937 2.165032 9.450185 46 H 7.352640 4.040143 8.862641 2.146899 7.011957 47 H 10.754841 5.071792 13.205506 3.408801 10.800335 48 H 9.417587 5.899976 11.155591 3.409660 8.764646 26 27 28 29 30 26 C 0.000000 27 C 2.414790 0.000000 28 C 1.385037 2.789139 0.000000 29 C 2.789792 1.385906 2.427369 0.000000 30 C 2.412557 2.412035 1.403106 1.401992 0.000000 31 C 3.718368 3.718987 2.452880 2.453196 1.428821 32 H 6.808419 6.142153 8.076574 7.521345 8.393835 33 H 5.734441 4.956149 6.835551 6.194890 7.039081 34 H 7.083412 6.508925 8.302227 7.816406 8.631511 35 H 6.232550 4.689673 7.173752 5.876218 7.026003 36 H 7.688522 6.367365 8.748469 7.607777 8.718447 37 H 6.512485 5.553859 7.611197 6.805106 7.743936 38 H 6.951100 5.276098 7.805606 6.352490 7.549606 39 H 8.816798 7.031114 9.703904 8.107577 9.393269 40 H 11.154422 10.246067 12.391943 11.577645 12.591597 41 H 11.226680 9.500421 12.161770 10.581061 11.873009 42 H 9.184332 8.515688 10.298847 9.705389 10.541218 43 H 2.921500 4.321733 4.257168 5.322296 5.300352 44 H 9.622832 8.142793 10.331099 8.962309 10.032169 45 H 1.084943 3.404676 2.130697 3.874630 3.389083 46 H 3.393381 1.084149 3.873213 2.147614 3.398418 47 H 2.147048 3.873883 1.084755 3.409939 2.159318 48 H 3.874661 2.148410 3.410099 1.084878 2.158203 31 32 33 34 35 31 C 0.000000 32 H 9.794237 0.000000 33 H 8.356372 3.254960 0.000000 34 H 9.992536 2.607603 1.779327 0.000000 35 H 8.268054 3.059497 4.259238 4.745789 0.000000 36 H 9.997992 2.498119 4.715200 4.529057 1.776232 37 H 9.053477 2.475507 4.853266 4.877867 1.774277 38 H 8.716734 4.034346 2.597046 3.460305 3.487159 39 H 10.542385 4.313371 4.529933 4.582573 3.540126 40 H 13.949408 4.494402 6.149690 4.651311 6.445223 41 H 13.018215 5.800649 6.603156 6.118940 5.555508 42 H 11.811677 4.914024 3.583049 2.547830 6.843137 43 H 6.634841 5.145828 4.666143 5.392856 5.923935 44 H 11.008795 6.969179 4.765437 5.189512 7.119589 45 H 4.581603 6.840137 5.929064 7.097699 6.698698 46 H 4.597869 5.575380 4.476828 6.007261 3.830660 47 H 2.675265 8.954049 7.719660 9.138956 8.193749 48 H 2.675937 8.050790 6.690927 8.343503 6.092010 36 37 38 39 40 36 H 0.000000 37 H 1.772429 0.000000 38 H 3.987103 4.819263 0.000000 39 H 3.160783 4.703816 2.417511 0.000000 40 H 4.941809 6.141155 6.057782 4.950926 0.000000 41 H 4.515919 6.283525 4.773836 2.499582 4.300032 42 H 6.420747 7.186860 4.509681 5.361068 4.692885 43 H 6.816067 5.593207 6.665344 8.345214 9.354111 44 H 7.265041 8.338337 3.665798 4.670315 7.148436 45 H 7.999500 6.726189 7.472498 9.320227 11.191064 46 H 5.536204 4.940718 4.372406 6.015275 9.491357 47 H 9.734400 8.525570 8.833364 10.760550 13.293875 48 H 7.853369 7.217276 6.443736 8.083911 11.920509 41 42 43 44 45 41 H 0.000000 42 H 6.245796 0.000000 43 H 10.484106 7.607744 0.000000 44 H 5.815293 4.166839 9.290586 0.000000 45 H 11.664013 9.222499 2.259785 10.094131 0.000000 46 H 8.482639 7.968927 4.792706 7.398233 4.297432 47 H 13.212321 11.108376 4.706280 11.256375 2.453373 48 H 10.525829 10.114668 6.344015 8.934466 4.959474 46 47 48 46 H 0.000000 47 H 4.957964 0.000000 48 H 2.480534 4.305652 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): 0.2739431 0.0624903 0.0595317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1432917607 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000028 -0.000114 -0.000048 Rot= 1.000000 -0.000044 -0.000003 0.000000 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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2048 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3510 3275. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700208 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0073 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 -0.000017688 0.000008930 -0.000033444 2 9 0.000002130 -0.000000041 -0.000002350 3 9 -0.000015335 -0.000000525 -0.000001587 4 8 0.000002724 0.000004685 -0.000010947 5 7 -0.000004134 0.000018845 0.000048654 6 7 0.000007274 0.000003148 0.000018186 7 7 0.000012663 0.000016575 0.000002309 8 7 0.000042229 -0.000002698 0.000001224 9 7 -0.000024304 -0.000009309 0.000010246 10 6 0.000001607 -0.000029616 0.000027100 11 6 -0.000001491 0.000019333 -0.000011644 12 6 -0.000006425 -0.000006404 -0.000021858 13 6 -0.000006881 0.000005983 -0.000037105 14 6 -0.000003264 -0.000006029 -0.000007132 15 6 0.000006531 -0.000009471 0.000025762 16 6 0.000003063 -0.000007041 0.000026403 17 6 0.000011685 0.000006070 0.000013517 18 6 -0.000015671 0.000009576 -0.000009392 19 6 -0.000012835 0.000001338 -0.000011644 20 6 -0.000022520 -0.000004982 0.000004940 21 6 -0.000011408 -0.000034031 -0.000018056 22 6 0.000014219 -0.000014750 0.000005820 23 6 0.000032080 0.000007476 0.000000306 24 6 0.000008056 -0.000003132 -0.000003614 25 6 -0.000033277 0.000000000 -0.000009883 26 6 0.000007492 0.000010733 -0.000017138 27 6 -0.000003545 -0.000003468 -0.000000753 28 6 -0.000028121 -0.000007062 -0.000003488 29 6 0.000007105 -0.000003803 0.000017993 30 6 -0.000001516 -0.000001092 -0.000003990 31 6 0.000033498 0.000020082 -0.000018701 32 1 0.000005011 -0.000008288 0.000005914 33 1 0.000001884 -0.000001081 -0.000002945 34 1 -0.000001718 -0.000004094 0.000008874 35 1 -0.000001917 0.000004098 0.000001494 36 1 -0.000002868 0.000000754 -0.000004832 37 1 0.000000117 -0.000001414 -0.000005847 38 1 0.000004307 0.000010638 -0.000002672 39 1 0.000002984 0.000002714 0.000002936 40 1 0.000003674 -0.000001757 0.000001716 41 1 0.000000981 0.000003625 0.000002234 42 1 -0.000002454 0.000005424 0.000011005 43 1 0.000004160 -0.000005832 -0.000004427 44 1 -0.000000821 0.000004713 0.000005561 45 1 0.000000603 -0.000003808 0.000007620 46 1 -0.000001273 0.000002323 -0.000002075 47 1 0.000004219 -0.000001116 0.000000300 48 1 -0.000000833 0.000003784 -0.000004591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048654 RMS 0.000013049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028456 RMS 0.000006298 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= -6.14D-08 DEPred=-5.32D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.72D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00315 0.00381 0.00425 0.00715 Eigenvalues --- 0.00787 0.00983 0.01274 0.01492 0.01656 Eigenvalues --- 0.01748 0.01793 0.01868 0.01993 0.02048 Eigenvalues --- 0.02062 0.02125 0.02132 0.02157 0.02166 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02398 0.02499 0.02535 0.02900 0.03178 Eigenvalues --- 0.03857 0.04518 0.04887 0.05017 0.05383 Eigenvalues --- 0.05610 0.05685 0.05785 0.05876 0.06526 Eigenvalues --- 0.06680 0.08114 0.08332 0.09336 0.12773 Eigenvalues --- 0.14601 0.15889 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16061 0.16087 0.16210 0.16245 0.17172 Eigenvalues --- 0.17641 0.18933 0.19614 0.21966 0.22317 Eigenvalues --- 0.22658 0.23225 0.23469 0.23847 0.24199 Eigenvalues --- 0.24415 0.24650 0.24798 0.24986 0.25000 Eigenvalues --- 0.25047 0.25374 0.25704 0.25834 0.26265 Eigenvalues --- 0.27206 0.27766 0.29019 0.29332 0.30703 Eigenvalues --- 0.31717 0.32911 0.33438 0.33959 0.34434 Eigenvalues --- 0.34470 0.34473 0.34568 0.34793 0.35185 Eigenvalues --- 0.35392 0.35400 0.35474 0.35487 0.35526 Eigenvalues --- 0.35607 0.35664 0.35858 0.35910 0.36013 Eigenvalues --- 0.36890 0.40751 0.41419 0.41612 0.42329 Eigenvalues --- 0.42873 0.43396 0.45104 0.45938 0.46210 Eigenvalues --- 0.46626 0.46958 0.47390 0.47509 0.47633 Eigenvalues --- 0.47997 0.48468 0.49440 0.49801 0.52473 Eigenvalues --- 0.52996 0.54755 0.56393 0.58786 0.61368 Eigenvalues --- 0.63549 0.67403 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-9.73977236D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68388 -0.09051 -0.65186 0.05849 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113416 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30819 -0.00003 0.00013 -0.00007 0.00006 3.30824 R2 3.23620 0.00001 -0.00006 0.00002 -0.00003 3.23617 R3 2.55610 -0.00000 0.00002 -0.00001 0.00002 2.55611 R4 2.53333 0.00002 -0.00000 0.00002 0.00001 2.53334 R5 2.65575 0.00002 -0.00007 0.00004 -0.00003 2.65572 R6 1.84678 0.00001 -0.00002 0.00002 -0.00000 1.84678 R7 2.55352 0.00002 -0.00003 0.00002 -0.00001 2.55351 R8 2.73928 0.00001 -0.00000 0.00002 0.00002 2.73930 R9 2.53673 -0.00002 0.00000 -0.00001 -0.00001 2.53672 R10 2.45396 -0.00001 -0.00003 0.00000 -0.00003 2.45393 R11 2.60282 -0.00001 0.00006 -0.00003 0.00003 2.60285 R12 2.50156 0.00000 -0.00002 0.00001 -0.00001 2.50155 R13 2.50196 0.00000 0.00001 -0.00000 0.00000 2.50196 R14 2.55760 -0.00002 0.00005 -0.00003 0.00002 2.55762 R15 2.19827 -0.00003 0.00001 -0.00001 -0.00000 2.19827 R16 2.95219 -0.00001 0.00002 -0.00004 -0.00002 2.95216 R17 2.92385 -0.00000 -0.00002 0.00002 0.00000 2.92385 R18 2.90091 -0.00000 0.00001 -0.00001 -0.00000 2.90090 R19 2.89344 0.00001 -0.00001 0.00001 -0.00000 2.89344 R20 2.84542 0.00000 -0.00002 0.00000 -0.00002 2.84540 R21 2.06788 0.00001 -0.00000 0.00001 0.00000 2.06789 R22 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R23 2.05954 0.00001 -0.00001 0.00002 0.00000 2.05955 R24 2.63767 0.00001 -0.00005 0.00002 -0.00003 2.63764 R25 2.64011 -0.00002 0.00005 -0.00003 0.00002 2.64013 R26 2.06156 -0.00000 0.00001 -0.00000 0.00000 2.06156 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06545 R28 2.06573 0.00000 0.00001 -0.00000 0.00001 2.06573 R29 2.61780 0.00000 0.00003 -0.00000 0.00003 2.61783 R30 2.62990 0.00001 -0.00003 0.00002 -0.00002 2.62989 R31 2.04868 0.00000 -0.00001 0.00000 -0.00000 2.04868 R32 2.59589 0.00000 -0.00002 0.00001 -0.00001 2.59588 R33 2.77833 0.00000 -0.00002 0.00001 -0.00001 2.77832 R34 2.62142 -0.00000 -0.00004 0.00000 -0.00003 2.62139 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61981 -0.00001 0.00004 -0.00002 0.00002 2.61983 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04874 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04212 0.00000 -0.00000 0.00000 -0.00000 2.04212 R40 2.65219 -0.00001 0.00001 -0.00000 0.00000 2.65220 R41 2.65136 -0.00000 -0.00001 0.00000 -0.00001 2.65135 R42 2.04362 0.00000 -0.00000 0.00000 -0.00000 2.04362 R43 2.61734 -0.00001 0.00002 -0.00002 0.00000 2.61735 R44 2.05024 0.00001 -0.00001 0.00001 0.00000 2.05025 R45 2.61898 0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04875 R47 2.65149 -0.00000 -0.00002 0.00001 -0.00001 2.65147 R48 2.04989 0.00000 -0.00001 0.00001 -0.00000 2.04989 R49 2.64938 -0.00001 0.00000 -0.00001 -0.00000 2.64938 R50 2.05012 0.00000 -0.00001 0.00001 -0.00000 2.05012 R51 2.70008 0.00001 0.00000 0.00001 0.00001 2.70009 A1 1.56273 0.00000 -0.00002 0.00001 -0.00001 1.56272 A2 1.87037 0.00001 0.00003 0.00005 0.00008 1.87045 A3 2.09770 -0.00001 -0.00003 -0.00000 -0.00003 2.09767 A4 1.91002 -0.00000 0.00003 -0.00003 0.00000 1.91003 A5 2.27506 0.00001 0.00001 0.00003 0.00003 2.27510 A6 1.95731 0.00001 0.00003 -0.00000 0.00002 1.95733 A7 1.79330 0.00000 -0.00001 0.00002 0.00000 1.79330 A8 1.79144 0.00002 -0.00002 0.00001 -0.00001 1.79142 A9 1.87344 -0.00000 0.00004 -0.00001 0.00002 1.87346 A10 1.90499 -0.00000 0.00001 0.00006 0.00007 1.90507 A11 1.93184 0.00000 -0.00002 0.00001 -0.00001 1.93183 A12 1.91899 0.00001 -0.00004 -0.00000 -0.00004 1.91895 A13 1.90786 0.00000 -0.00001 -0.00001 -0.00002 1.90784 A14 1.92602 -0.00001 0.00001 -0.00003 -0.00003 1.92599 A15 1.94189 -0.00001 0.00003 -0.00003 0.00000 1.94189 A16 1.97184 -0.00000 0.00002 -0.00000 0.00002 1.97186 A17 1.85465 0.00001 -0.00003 0.00004 0.00000 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0.00001 -0.00001 -3.13993 D97 3.14090 -0.00000 -0.00001 0.00002 0.00000 3.14090 D98 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00199 -0.00000 -0.00001 0.00001 0.00000 -0.00198 D100 3.13794 0.00000 0.00001 0.00000 0.00001 3.13795 D101 -3.13672 -0.00000 -0.00011 -0.00000 -0.00012 -3.13683 D102 0.01196 -0.00000 -0.00026 -0.00000 -0.00027 0.01170 D103 0.00439 -0.00000 -0.00013 0.00000 -0.00013 0.00426 D104 -3.13012 -0.00000 -0.00028 0.00001 -0.00028 -3.13040 D105 3.13762 -0.00000 0.00009 0.00000 0.00009 3.13771 D106 -0.00199 -0.00000 0.00008 0.00000 0.00008 -0.00191 D107 -0.00349 0.00000 0.00011 -0.00000 0.00010 -0.00339 D108 3.14008 0.00000 0.00010 -0.00001 0.00009 3.14017 D109 -0.00230 0.00000 0.00007 0.00000 0.00007 -0.00223 D110 -3.14047 -0.00000 -0.00001 -0.00001 -0.00001 -3.14048 D111 3.13232 0.00000 0.00022 0.00000 0.00022 3.13254 D112 -0.00585 0.00000 0.00014 -0.00001 0.00013 -0.00572 D113 0.00052 -0.00000 -0.00002 -0.00000 -0.00002 0.00050 D114 -3.13984 -0.00000 -0.00003 0.00000 -0.00003 -3.13988 D115 3.14011 -0.00000 -0.00001 -0.00000 -0.00001 3.14010 D116 -0.00026 -0.00000 -0.00003 0.00000 -0.00002 -0.00028 D117 -0.00075 -0.00000 0.00002 -0.00001 0.00002 -0.00074 D118 -3.14102 -0.00000 -0.00002 -0.00000 -0.00003 -3.14105 D119 3.13743 0.00000 0.00010 -0.00000 0.00010 3.13753 D120 -0.00283 0.00000 0.00005 0.00000 0.00006 -0.00278 D121 0.00164 0.00000 -0.00005 0.00001 -0.00004 0.00159 D122 -3.14128 0.00000 -0.00000 0.00000 0.00000 -3.14128 D123 -3.14118 -0.00000 -0.00003 0.00000 -0.00003 -3.14121 D124 -0.00092 0.00000 0.00001 0.00000 0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007160 0.000006 NO RMS Displacement 0.001134 0.000004 NO Predicted change in Energy=-4.463482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749496 -1.713970 2.573053 2 9 0 -3.569892 -1.119372 1.742183 3 9 0 -7.011002 -1.115874 -1.428199 4 8 0 -0.871151 0.272301 -1.265088 5 7 0 -2.120999 2.043073 0.711541 6 7 0 1.547320 -1.021882 0.238304 7 7 0 -1.812324 2.736643 -0.406303 8 7 0 -3.472246 3.766513 0.719466 9 7 0 8.645685 0.961356 -1.666369 10 6 0 -1.558932 -0.215658 -0.140877 11 6 0 -0.888516 -1.567147 0.264761 12 6 0 -1.430942 0.804920 1.014965 13 6 0 -3.036985 -0.462108 -0.474241 14 6 0 -0.806199 -2.525654 -0.926411 15 6 0 0.476020 -1.386528 0.875184 16 6 0 -3.969063 -0.897877 0.468908 17 6 0 -3.517562 -0.260980 -1.770570 18 6 0 2.649676 -0.971738 1.062588 19 6 0 -5.304951 -1.124590 0.180725 20 6 0 -4.849775 -0.475102 -2.111338 21 6 0 -3.111812 2.668909 1.366209 22 6 0 2.402499 -1.315494 2.369391 23 6 0 -5.722857 -0.903796 -1.123448 24 6 0 3.944615 -0.565920 0.496900 25 6 0 -2.652906 3.758117 -0.357750 26 6 0 5.125251 -0.597487 1.255099 27 6 0 4.010666 -0.133457 -0.836185 28 6 0 6.334330 -0.205577 0.704764 29 6 0 5.214867 0.260144 -1.398076 30 6 0 6.386542 0.227284 -0.628874 31 6 0 7.631721 0.631890 -1.201037 32 1 0 -1.531379 -2.010161 1.031514 33 1 0 -0.371824 1.028052 1.167162 34 1 0 -1.851260 0.412764 1.940899 35 1 0 -0.150634 -2.116811 -1.696615 36 1 0 -1.797009 -2.690677 -1.357332 37 1 0 -0.406640 -3.490444 -0.603175 38 1 0 -1.063168 1.228445 -1.328174 39 1 0 -2.812083 0.065919 -2.526041 40 1 0 -5.991011 -1.461090 0.948769 41 1 0 -5.209506 -0.315590 -3.121545 42 1 0 -3.526548 2.299706 2.293877 43 1 0 3.085608 -1.351776 3.205952 44 1 0 -2.665711 4.519076 -1.126049 45 1 0 5.106996 -0.937083 2.285365 46 1 0 3.099534 -0.109913 -1.423269 47 1 0 7.240988 -0.234939 1.299573 48 1 0 5.254668 0.594397 -2.429407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438582 0.000000 3 F 8.751747 4.678950 0.000000 4 O 4.615527 4.273597 6.296936 0.000000 5 N 5.081372 3.628025 6.202384 2.933396 0.000000 6 N 2.562529 5.334511 8.719573 3.127955 4.803588 7 N 5.936956 4.751198 6.550757 2.774221 1.351257 8 N 7.162024 4.992730 6.401013 4.786823 2.190019 9 N 9.353067 12.851769 15.795679 9.550183 11.079081 10 C 3.865125 2.899409 5.673857 1.405346 2.478790 11 C 2.834229 3.094036 6.368250 2.392552 3.840874 12 C 3.677874 2.967633 6.387140 2.407424 1.449574 13 C 5.019024 2.372450 4.138872 2.419841 2.919081 14 C 3.914750 4.091090 6.382699 2.819126 5.028404 15 C 1.750647 4.146379 7.838005 3.024458 4.305049 16 C 5.230510 1.352637 3.591647 3.738063 3.481867 17 C 6.259874 3.616491 3.612781 2.746523 3.663321 18 C 2.538325 6.258327 9.977650 4.400219 5.654348 19 C 6.536584 2.334225 2.345064 4.868291 4.522544 20 C 7.404738 4.111302 2.355456 4.135722 4.664340 21 C 5.964546 3.834353 6.110399 4.205713 1.342376 22 C 1.712507 6.008436 10.152613 5.142695 5.872859 23 C 7.497457 3.590762 1.340585 4.994229 5.002460 24 C 3.979599 7.637070 11.137055 5.196038 6.606404 25 C 7.078819 5.388921 6.625304 4.018560 2.089900 26 C 4.704334 8.724398 12.440155 6.562370 7.731503 27 C 4.975555 8.067519 11.081191 4.917391 6.688052 28 C 6.079154 10.000243 13.545333 7.485161 8.749231 29 C 6.293371 9.430603 12.303097 6.087483 7.838637 30 C 6.767355 10.323079 13.488410 7.285664 8.801821 31 C 8.192181 11.713479 14.748411 8.510714 10.038174 32 H 2.768838 2.335399 6.072578 3.304529 4.108374 33 H 3.279112 3.894832 7.443857 2.595444 2.073034 34 H 3.418560 2.310979 6.349055 3.355398 2.059609 35 H 4.382075 4.950913 6.938197 2.532433 5.194823 36 H 4.783991 3.901167 5.447086 3.105634 5.176252 37 H 3.818499 4.596613 7.066601 3.848656 5.940313 38 H 5.211826 4.606843 6.393948 0.977273 2.437839 39 H 6.469437 4.494099 4.498091 2.323750 3.855991 40 H 6.938061 2.570622 2.609508 5.841128 5.226130 41 H 8.360241 5.195214 2.598704 4.755352 5.458453 42 H 5.871293 3.463573 6.136893 4.881366 2.131951 43 H 2.447277 6.818527 11.111820 6.187388 6.697451 44 H 8.012357 6.390336 7.122185 4.612470 3.131141 45 H 4.435552 8.695784 12.675504 7.057377 7.975096 46 H 4.905738 7.451197 10.160459 3.992174 6.037112 47 H 6.778550 10.856023 14.537400 8.523003 9.653078 48 H 7.116863 9.910198 12.424738 6.243801 8.146452 6 7 8 9 10 6 N 0.000000 7 N 5.082248 0.000000 8 N 6.953869 2.254624 0.000000 9 N 7.612345 10.682199 12.665125 0.000000 10 C 3.231497 2.975020 4.500961 10.384926 0.000000 11 C 2.496259 4.452680 5.943934 10.051048 1.562217 12 C 3.579169 2.428376 3.609055 10.428444 1.547233 13 C 4.672999 3.425845 4.415385 11.829294 1.535093 14 C 3.026044 5.382803 7.029089 10.101727 2.553380 15 C 1.298563 4.886642 6.493604 8.872174 2.558192 16 C 5.522593 4.315930 4.697461 12.928574 2.577983 17 C 5.501597 3.708747 4.735298 12.224956 2.548369 18 C 1.377369 5.984912 7.748980 6.865580 4.442112 19 C 6.853282 5.239482 5.250899 14.226144 3.868106 20 C 6.836857 4.737991 5.282266 13.578986 3.844434 21 C 6.049928 2.198876 1.323980 12.261771 3.606033 22 C 2.314966 6.472174 7.941139 7.774881 4.817055 23 C 7.397553 5.390674 5.502124 14.499261 4.333273 24 C 2.453935 6.698137 8.592400 5.395588 5.551438 25 C 6.391054 1.323761 1.353435 11.712921 4.127311 26 C 3.743738 7.874428 9.656519 4.833055 6.839067 27 C 2.830530 6.506112 8.580431 4.834379 5.613433 28 C 4.878463 8.732645 10.580484 3.510892 7.938437 29 C 4.215712 7.516520 9.604402 3.512007 6.905887 30 C 5.072523 8.577169 10.561244 2.592100 7.972760 31 C 6.467349 9.708326 11.696679 1.163273 9.290338 32 H 3.329304 4.967736 6.101992 10.939887 2.143712 33 H 2.957723 2.733151 4.160795 9.452451 2.160326 34 H 4.062928 3.303224 3.920093 11.113019 2.194120 35 H 2.797468 5.289814 7.175240 9.319402 2.831608 36 H 4.063923 5.510036 6.986760 11.067191 2.768061 37 H 3.258810 6.386809 7.988164 10.143643 3.502245 38 H 3.785826 1.919829 4.054415 9.718413 1.934138 39 H 5.275349 3.553248 4.966239 11.524812 2.709000 40 H 7.584464 6.076069 5.807288 15.064530 4.730936 41 H 7.579059 5.313145 5.868135 13.989798 4.713922 42 H 6.403316 3.228072 2.152496 12.870042 4.015793 43 H 3.358883 7.331665 8.682451 7.746260 5.836419 44 H 7.093188 2.103181 2.150064 11.870005 4.961173 45 H 4.107182 8.283618 9.908544 5.634056 7.130336 46 H 2.449874 5.767448 7.925042 5.653893 4.832910 47 H 5.844949 9.680019 11.450831 3.493008 8.917054 48 H 4.844943 7.656667 9.804936 3.495123 7.233167 11 12 13 14 15 11 C 0.000000 12 C 2.546318 0.000000 13 C 2.526491 2.530309 0.000000 14 C 1.531144 3.905376 3.072309 0.000000 15 C 1.505721 2.908348 3.875139 2.487456 0.000000 16 C 3.159015 3.104795 1.395778 3.821031 4.490279 17 C 3.572188 3.639963 1.397096 3.632194 4.920932 18 C 3.675573 4.450868 5.912670 4.279467 2.220799 19 C 4.439349 4.407596 2.451843 4.840196 5.828422 20 C 4.746576 4.806312 2.442634 4.686077 6.173662 21 C 4.909217 2.534394 3.632647 6.128250 5.436931 22 C 3.914534 4.585401 6.196975 4.756316 2.439062 23 C 5.073265 5.090486 2.798298 5.181001 6.530975 24 C 4.941203 5.571733 7.049583 5.332598 3.584361 25 C 5.644380 3.478349 4.239266 6.574151 6.146354 26 C 6.171418 6.708806 8.344521 6.607489 4.730990 27 C 5.222023 5.823951 7.064587 5.378934 4.122219 28 C 7.363217 7.836886 9.448671 7.683140 5.978585 29 C 6.584473 7.091285 8.334757 6.651042 5.507804 30 C 7.546193 8.009303 9.449975 7.707316 6.308792 31 C 8.920693 9.331264 10.749249 9.013546 7.719376 32 H 1.094279 2.816921 2.632606 2.150602 2.107845 33 H 2.795775 1.093016 3.466679 4.147355 2.575712 34 H 2.767014 1.089866 2.829178 4.236498 3.128807 35 H 2.166471 4.186689 3.544469 1.090932 2.745935 36 H 2.172295 4.240400 2.698872 1.092991 3.442614 37 H 2.164391 4.702949 4.013248 1.093138 2.718657 38 H 3.222310 2.409343 2.735530 3.784271 3.749930 39 H 3.762391 3.872001 2.130558 3.646729 4.948692 40 H 5.149231 5.092485 3.427710 5.615325 6.467879 41 H 5.630668 5.713475 3.427760 5.393710 7.031782 42 H 5.101870 2.874293 3.940782 6.407390 5.623305 43 H 4.948803 5.463606 7.198713 5.796600 3.499091 44 H 6.491139 4.461340 5.037350 7.288749 6.982232 45 H 6.358143 6.884267 8.611936 6.914111 4.861743 46 H 4.569192 5.225622 6.219450 4.619245 3.714224 47 H 8.302677 8.738689 10.432389 8.657921 6.875395 48 H 7.047661 7.523657 8.584310 6.980532 6.138393 16 17 18 19 20 16 C 0.000000 17 C 2.371656 0.000000 18 C 6.645722 6.823985 0.000000 19 C 1.385295 2.783547 8.004819 0.000000 20 C 2.758996 1.391676 8.158567 2.425402 0.000000 21 C 3.776505 4.311412 6.822114 4.539369 4.999865 22 C 6.662060 7.300575 1.373681 8.014455 8.566135 23 C 2.368845 2.386485 8.653478 1.387178 1.386354 24 C 7.920687 7.805029 1.470224 9.271814 9.173464 25 C 4.908555 4.347049 7.246120 5.582484 5.081480 26 C 9.133174 9.163303 2.511095 10.498629 10.528485 27 C 8.121803 7.587065 2.482005 9.423225 8.958245 28 C 10.329318 10.158253 3.780439 11.687260 11.536345 29 C 9.443051 8.755891 3.761994 10.727379 10.116637 30 C 10.474239 9.981640 4.273508 11.797204 11.355433 31 C 11.819776 11.199469 5.702315 13.128289 12.563512 32 H 2.737883 3.854378 4.308191 3.968365 4.821377 33 H 4.139673 4.493055 3.624853 5.471989 5.749789 34 H 2.893031 4.123773 4.790271 4.170090 5.118596 35 H 4.555842 3.845228 4.094646 5.574576 4.994910 36 H 3.356650 3.005743 5.346379 4.138103 3.846645 37 H 4.534493 4.633582 4.296476 5.495927 5.577481 38 H 4.024298 2.904850 4.933737 5.079988 4.225377 39 H 3.352197 1.084113 6.617083 3.867595 2.148691 40 H 2.153079 3.866914 8.655281 1.083422 3.411576 41 H 3.843060 2.165823 8.927723 3.401262 1.084145 42 H 3.708216 4.803845 7.096771 4.399310 5.371816 43 H 7.580622 8.340112 2.220017 8.922169 9.592311 44 H 5.795343 4.897959 7.949372 6.365864 5.539201 45 H 9.256128 9.554618 2.744961 10.624185 10.894113 46 H 7.359775 6.627926 2.669194 8.616132 7.987385 47 H 11.260317 11.188067 4.656091 12.627109 12.564973 48 H 9.782859 8.838425 4.629557 11.012414 10.165863 21 22 23 24 25 21 C 0.000000 22 C 6.876734 0.000000 23 C 5.077418 8.853860 0.000000 24 C 7.811081 2.538937 9.808145 0.000000 25 C 2.090216 7.663938 5.634210 7.934418 0.000000 26 C 8.861766 3.028292 11.110030 1.403483 9.059375 27 C 7.964515 3.776126 9.768184 1.403033 7.731522 28 C 9.895948 4.411597 12.214975 2.425653 9.879787 29 C 9.098187 4.958412 11.002908 2.426284 8.672943 30 C 10.008028 5.219421 12.172161 2.803489 9.708342 31 C 11.232262 6.624577 13.442809 4.232315 10.782299 32 H 4.950100 4.212823 4.841115 5.688423 6.038287 33 H 3.199932 3.825498 6.132902 4.649908 3.870651 34 H 2.647537 4.611393 5.110071 6.052695 4.137367 35 H 6.407230 4.867546 5.731457 4.897737 6.524469 36 H 6.153986 5.780611 4.319714 6.396797 6.581691 37 H 7.009570 4.632258 5.934948 5.356904 7.592600 38 H 3.678530 5.670491 5.128457 5.623925 3.141373 39 H 4.692015 7.284602 3.373459 7.429021 4.284757 40 H 5.051825 8.514128 2.162537 9.986099 6.331671 41 H 5.783381 9.438899 2.145206 9.846509 5.547058 42 H 1.081149 6.944708 5.173423 8.201171 3.149816 43 H 7.613054 1.080643 9.825144 2.948631 8.470037 44 H 3.135837 8.482162 6.225247 8.496326 1.081437 45 H 9.022020 2.732134 11.353715 2.165063 9.447065 46 H 7.354174 4.040241 8.863111 2.146893 7.013383 47 H 10.752546 5.071793 13.205290 3.408799 10.797238 48 H 9.418509 5.900086 11.155993 3.409670 8.765307 26 27 28 29 30 26 C 0.000000 27 C 2.414765 0.000000 28 C 1.385040 2.789110 0.000000 29 C 2.789785 1.385908 2.427350 0.000000 30 C 2.412563 2.412032 1.403098 1.401990 0.000000 31 C 3.718382 3.718994 2.452886 2.453203 1.428827 32 H 6.808551 6.142034 8.076674 7.521238 8.393839 33 H 5.733057 4.956685 6.834336 6.195260 7.038643 34 H 7.082558 6.509434 8.301461 7.816789 8.631311 35 H 6.233451 4.689397 7.174551 5.876022 7.026345 36 H 7.689208 6.367108 8.749093 7.607589 8.718696 37 H 6.513386 5.553040 7.611946 6.804419 7.743997 38 H 6.950097 5.276421 7.804628 6.352654 7.549141 39 H 8.816937 7.031732 9.704054 8.108140 9.393614 40 H 11.153964 10.246083 12.391524 11.577652 12.591402 41 H 11.226828 9.500927 12.161944 10.581558 11.873351 42 H 9.182940 8.516288 10.297505 9.705805 10.540719 43 H 2.921458 4.321910 4.257218 5.322508 5.300518 44 H 9.620196 8.142733 10.328357 8.961920 10.030451 45 H 1.084946 3.404678 2.130669 3.874626 3.389068 46 H 3.393362 1.084150 3.873186 2.147605 3.398409 47 H 2.147036 3.873854 1.084753 3.409924 2.159314 48 H 3.874651 2.148411 3.410081 1.084875 2.158201 31 32 33 34 35 31 C 0.000000 32 H 9.794240 0.000000 33 H 8.355959 3.254798 0.000000 34 H 9.992333 2.607657 1.779319 0.000000 35 H 8.268374 3.059497 4.259144 4.745776 0.000000 36 H 9.998242 2.498048 4.715206 4.529086 1.776229 37 H 9.053526 2.475578 4.853053 4.877938 1.774266 38 H 8.716257 4.034343 2.597079 3.460241 3.487005 39 H 10.542723 4.313526 4.529935 4.582253 3.540560 40 H 13.949232 4.494067 6.149698 4.651150 6.445001 41 H 13.018571 5.800697 6.603147 6.118551 5.555809 42 H 11.811139 4.914184 3.583136 2.547887 6.842985 43 H 6.635030 5.145700 4.666271 5.393202 5.923994 44 H 11.006950 6.969414 4.765289 5.189538 7.119421 45 H 4.581584 6.840443 5.927023 7.096342 6.700044 46 H 4.597867 5.575147 4.478351 6.008426 3.829615 47 H 2.675278 8.954200 7.718004 9.137822 8.194794 48 H 2.675945 8.050599 6.691845 8.344267 6.091381 36 37 38 39 40 36 H 0.000000 37 H 1.772430 0.000000 38 H 3.987342 4.819188 0.000000 39 H 3.161500 4.704391 2.417655 0.000000 40 H 4.941623 6.141011 6.058194 4.950924 0.000000 41 H 4.516483 6.284060 4.774133 2.499563 4.300044 42 H 6.420790 7.186972 4.509445 5.360212 4.693238 43 H 6.815876 5.592776 6.665447 8.345559 9.353707 44 H 7.265582 8.338419 3.665686 4.670333 7.150167 45 H 8.000601 6.727815 7.471151 9.320271 11.190479 46 H 5.535416 4.939009 4.373595 6.016165 9.491589 47 H 9.735255 8.526721 8.832075 10.760579 13.293318 48 H 7.852847 7.216056 6.444361 8.084621 11.920671 41 42 43 44 45 41 H 0.000000 42 H 6.244911 0.000000 43 H 10.484265 7.608273 0.000000 44 H 5.816090 4.166838 9.290362 0.000000 45 H 11.664096 9.220355 2.259526 10.090708 0.000000 46 H 8.483313 7.970470 4.792922 7.399590 4.297450 47 H 13.212403 11.106434 4.706249 11.252866 2.453307 48 H 10.526446 10.115693 6.344264 8.935002 4.959467 46 47 48 46 H 0.000000 47 H 4.957937 0.000000 48 H 2.480518 4.305643 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): 0.2739172 0.0624940 0.0595328 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1310025671 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000022 -0.000094 0.000009 Rot= 1.000000 -0.000040 -0.000005 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2830 2628. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2550 975. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700213 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0073 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 -0.000022231 0.000001005 -0.000045161 2 9 -0.000000699 0.000002623 -0.000004622 3 9 -0.000010714 -0.000000162 0.000001115 4 8 0.000012315 0.000006148 -0.000011455 5 7 0.000000781 0.000006363 0.000049962 6 7 0.000018382 0.000000627 0.000012380 7 7 0.000004937 0.000009275 -0.000013696 8 7 0.000027338 -0.000024206 -0.000017712 9 7 -0.000024484 0.000000748 0.000010559 10 6 -0.000005497 -0.000029463 0.000033627 11 6 -0.000002434 0.000013225 -0.000012043 12 6 -0.000009126 -0.000001890 -0.000021598 13 6 -0.000007015 0.000012037 -0.000055349 14 6 -0.000001145 -0.000010069 -0.000013203 15 6 0.000004561 -0.000006915 0.000045733 16 6 -0.000009482 -0.000011421 0.000038417 17 6 0.000014471 0.000006909 0.000019189 18 6 -0.000029508 0.000001996 -0.000016163 19 6 0.000001922 0.000002055 -0.000000502 20 6 -0.000028455 -0.000006964 0.000008532 21 6 -0.000003373 -0.000023281 -0.000004340 22 6 0.000021342 -0.000004861 0.000014477 23 6 0.000027785 0.000010437 -0.000015733 24 6 0.000013349 -0.000001538 -0.000001705 25 6 -0.000022038 0.000023813 0.000010516 26 6 0.000012711 0.000009113 -0.000014635 27 6 -0.000005986 -0.000000301 -0.000011346 28 6 -0.000030101 -0.000008511 0.000004754 29 6 0.000005695 -0.000003905 0.000022629 30 6 -0.000000348 0.000009248 -0.000010605 31 6 0.000031704 -0.000000224 -0.000017400 32 1 0.000009809 -0.000007376 0.000003715 33 1 0.000000645 -0.000000805 -0.000004724 34 1 -0.000002634 -0.000003995 0.000008023 35 1 -0.000001966 0.000005167 0.000002693 36 1 -0.000001570 0.000003098 -0.000002910 37 1 -0.000002172 0.000000095 -0.000004465 38 1 0.000001023 0.000011852 -0.000000946 39 1 0.000004619 0.000001388 0.000003050 40 1 0.000001245 -0.000002469 0.000000665 41 1 -0.000000131 0.000003654 0.000001428 42 1 -0.000001789 0.000007837 0.000011487 43 1 0.000004801 -0.000004534 -0.000005452 44 1 -0.000000226 0.000003250 0.000003402 45 1 -0.000000079 -0.000004147 0.000005640 46 1 0.000000041 0.000001383 -0.000000300 47 1 0.000005296 -0.000000650 0.000000147 48 1 -0.000001570 0.000004347 -0.000006076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055349 RMS 0.000014457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036542 RMS 0.000007019 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= -4.50D-08 DEPred=-4.46D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.74D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00297 0.00353 0.00419 0.00739 Eigenvalues --- 0.00778 0.00981 0.01279 0.01495 0.01665 Eigenvalues --- 0.01747 0.01790 0.01888 0.01995 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02157 0.02166 Eigenvalues --- 0.02171 0.02172 0.02184 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02277 Eigenvalues --- 0.02411 0.02502 0.02545 0.02893 0.03307 Eigenvalues --- 0.03851 0.04842 0.04976 0.05375 0.05601 Eigenvalues --- 0.05660 0.05700 0.05791 0.05879 0.06559 Eigenvalues --- 0.06692 0.08116 0.08419 0.09349 0.12824 Eigenvalues --- 0.14612 0.15929 0.15986 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16066 0.16088 0.16156 0.16359 0.17097 Eigenvalues --- 0.17738 0.18851 0.19769 0.21985 0.22329 Eigenvalues --- 0.22659 0.23341 0.23570 0.23833 0.24188 Eigenvalues --- 0.24330 0.24675 0.24820 0.24992 0.25003 Eigenvalues --- 0.25137 0.25364 0.25604 0.25804 0.26382 Eigenvalues --- 0.26995 0.27740 0.28898 0.29380 0.30894 Eigenvalues --- 0.31632 0.32996 0.33468 0.34032 0.34438 Eigenvalues --- 0.34473 0.34493 0.34573 0.34793 0.35170 Eigenvalues --- 0.35388 0.35400 0.35468 0.35494 0.35523 Eigenvalues --- 0.35569 0.35609 0.35871 0.35949 0.36115 Eigenvalues --- 0.36663 0.40803 0.41258 0.41581 0.42343 Eigenvalues --- 0.42880 0.43295 0.45102 0.45649 0.46255 Eigenvalues --- 0.46632 0.46923 0.47466 0.47490 0.47537 Eigenvalues --- 0.48114 0.48337 0.49393 0.50773 0.52496 Eigenvalues --- 0.53034 0.55225 0.56501 0.59881 0.60890 Eigenvalues --- 0.64392 0.65429 1.27124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.03962365D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81091 -0.66545 -0.14546 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00111748 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30824 -0.00004 0.00006 -0.00008 -0.00002 3.30822 R2 3.23617 0.00002 -0.00003 0.00003 -0.00001 3.23616 R3 2.55611 -0.00001 0.00002 -0.00001 0.00000 2.55612 R4 2.53334 0.00001 0.00001 0.00002 0.00003 2.53336 R5 2.65572 0.00002 -0.00003 0.00004 0.00001 2.65572 R6 1.84678 0.00001 -0.00001 0.00001 0.00000 1.84678 R7 2.55351 0.00003 -0.00002 0.00004 0.00002 2.55352 R8 2.73930 0.00000 0.00001 -0.00001 0.00000 2.73930 R9 2.53672 -0.00001 -0.00001 -0.00001 -0.00002 2.53670 R10 2.45393 0.00000 -0.00003 0.00001 -0.00002 2.45391 R11 2.60285 -0.00002 0.00003 -0.00003 0.00000 2.60285 R12 2.50155 0.00001 -0.00001 0.00001 -0.00000 2.50154 R13 2.50196 -0.00000 0.00000 0.00000 0.00001 2.50197 R14 2.55762 -0.00002 0.00002 -0.00003 -0.00001 2.55761 R15 2.19827 -0.00003 -0.00000 -0.00001 -0.00001 2.19826 R16 2.95216 0.00000 -0.00002 -0.00001 -0.00003 2.95214 R17 2.92385 -0.00001 -0.00000 -0.00003 -0.00003 2.92382 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89344 0.00001 -0.00000 0.00001 0.00001 2.89345 R20 2.84540 0.00001 -0.00002 0.00001 -0.00000 2.84540 R21 2.06789 0.00000 0.00000 0.00000 0.00001 2.06789 R22 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R23 2.05955 0.00001 0.00000 0.00001 0.00001 2.05956 R24 2.63764 0.00002 -0.00003 0.00003 -0.00000 2.63764 R25 2.64013 -0.00002 0.00002 -0.00003 -0.00001 2.64012 R26 2.06156 -0.00000 0.00000 -0.00000 0.00000 2.06156 R27 2.06545 0.00000 0.00001 -0.00000 0.00001 2.06546 R28 2.06573 -0.00000 0.00001 -0.00000 0.00000 2.06574 R29 2.61783 -0.00001 0.00003 -0.00001 0.00002 2.61785 R30 2.62989 0.00001 -0.00002 0.00002 0.00000 2.62989 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59588 0.00001 -0.00001 0.00001 0.00001 2.59589 R33 2.77832 0.00001 -0.00001 0.00001 0.00000 2.77832 R34 2.62139 0.00001 -0.00003 0.00001 -0.00002 2.62137 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61983 -0.00002 0.00002 -0.00002 -0.00000 2.61983 R37 2.04874 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00001 2.04308 R39 2.04212 -0.00000 -0.00000 -0.00000 -0.00001 2.04211 R40 2.65220 -0.00000 0.00000 0.00000 0.00000 2.65220 R41 2.65135 0.00000 -0.00001 -0.00000 -0.00001 2.65134 R42 2.04362 0.00000 -0.00000 0.00000 0.00000 2.04362 R43 2.61735 -0.00002 0.00001 -0.00002 -0.00001 2.61734 R44 2.05025 0.00001 0.00000 0.00001 0.00001 2.05026 R45 2.61899 -0.00000 0.00000 0.00000 0.00001 2.61899 R46 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R47 2.65147 0.00001 -0.00002 0.00001 -0.00001 2.65146 R48 2.04989 0.00001 -0.00000 0.00001 0.00000 2.04989 R49 2.64938 -0.00001 -0.00000 -0.00001 -0.00001 2.64936 R50 2.05012 0.00001 -0.00001 0.00001 0.00000 2.05012 R51 2.70009 0.00001 0.00001 0.00001 0.00002 2.70011 A1 1.56272 0.00001 -0.00001 0.00001 0.00000 1.56272 A2 1.87045 0.00001 0.00007 0.00001 0.00008 1.87053 A3 2.09767 -0.00000 -0.00003 -0.00002 -0.00005 2.09762 A4 1.91003 -0.00000 0.00001 -0.00001 -0.00000 1.91003 A5 2.27510 0.00001 0.00003 0.00002 0.00005 2.27515 A6 1.95733 0.00001 0.00002 -0.00001 0.00001 1.95735 A7 1.79330 0.00000 0.00000 0.00001 0.00001 1.79331 A8 1.79142 0.00003 -0.00001 0.00004 0.00002 1.79145 A9 1.87346 -0.00001 0.00002 0.00001 0.00003 1.87350 A10 1.90507 -0.00000 0.00006 -0.00006 0.00000 1.90507 A11 1.93183 0.00001 -0.00001 -0.00003 -0.00003 1.93180 A12 1.91895 0.00001 -0.00004 0.00007 0.00003 1.91899 A13 1.90784 0.00000 -0.00002 0.00004 0.00002 1.90786 A14 1.92599 -0.00001 -0.00002 -0.00003 -0.00005 1.92594 A15 1.94189 -0.00001 0.00001 -0.00003 -0.00003 1.94186 A16 1.97186 0.00000 0.00002 0.00002 0.00004 1.97190 A17 1.85466 0.00001 0.00000 0.00004 0.00004 1.85470 A18 1.91959 0.00001 0.00000 0.00002 0.00002 1.91961 A19 1.89997 0.00000 -0.00002 -0.00001 -0.00003 1.89994 A20 1.87223 -0.00001 -0.00001 -0.00005 -0.00005 1.87218 A21 1.94729 -0.00000 0.00003 -0.00006 -0.00002 1.94726 A22 1.89236 0.00000 -0.00004 -0.00000 -0.00004 1.89233 A23 1.87715 -0.00000 0.00002 0.00002 0.00004 1.87719 A24 1.89530 -0.00000 0.00004 -0.00002 0.00002 1.89532 A25 1.94489 0.00000 -0.00004 0.00003 -0.00001 1.94488 A26 1.90589 0.00000 -0.00002 0.00002 0.00001 1.90589 A27 2.14880 -0.00002 0.00004 -0.00005 -0.00001 2.14879 A28 2.10550 0.00001 -0.00002 0.00002 -0.00000 2.10550 A29 2.02887 0.00001 -0.00002 0.00003 0.00001 2.02888 A30 1.92511 -0.00001 0.00001 -0.00002 -0.00001 1.92510 A31 1.93104 -0.00000 0.00002 -0.00002 -0.00000 1.93104 A32 1.91997 0.00000 0.00001 0.00001 0.00002 1.91999 A33 1.89967 0.00000 -0.00001 0.00000 -0.00001 1.89966 A34 1.89640 0.00000 -0.00002 0.00002 -0.00000 1.89640 A35 1.89090 -0.00000 -0.00001 0.00001 -0.00000 1.89090 A36 1.98156 0.00000 -0.00002 0.00002 -0.00000 1.98156 A37 2.10867 -0.00000 -0.00005 -0.00001 -0.00006 2.10861 A38 2.19258 -0.00000 0.00007 -0.00001 0.00006 2.19264 A39 2.08303 0.00000 0.00000 0.00001 0.00001 2.08304 A40 2.04160 0.00001 -0.00002 0.00002 -0.00000 2.04160 A41 2.15855 -0.00001 0.00002 -0.00003 -0.00001 2.15854 A42 2.13452 -0.00000 0.00000 -0.00001 -0.00001 2.13451 A43 2.05574 -0.00000 0.00001 -0.00001 -0.00001 2.05573 A44 2.09289 0.00001 -0.00001 0.00002 0.00002 2.09291 A45 2.00005 0.00000 -0.00004 0.00001 -0.00002 2.00003 A46 2.07682 -0.00000 -0.00001 -0.00001 -0.00002 2.07680 A47 2.20631 0.00000 0.00005 -0.00001 0.00004 2.20635 A48 2.04885 0.00000 -0.00001 0.00000 -0.00001 2.04884 A49 2.11065 -0.00000 -0.00003 -0.00000 -0.00003 2.11061 A50 2.12369 0.00000 0.00004 0.00000 0.00004 2.12373 A51 2.06684 -0.00000 0.00001 -0.00001 -0.00000 2.06684 A52 2.12135 0.00000 -0.00001 0.00000 -0.00000 2.12134 A53 2.09499 0.00000 -0.00000 0.00001 0.00001 2.09500 A54 1.92752 -0.00001 0.00000 -0.00001 -0.00001 1.92751 A55 2.14408 0.00001 -0.00002 0.00005 0.00003 2.14411 A56 2.21156 -0.00001 0.00002 -0.00003 -0.00002 2.21155 A57 1.92309 -0.00001 0.00004 -0.00003 0.00001 1.92310 A58 2.10632 0.00001 -0.00005 0.00003 -0.00002 2.10630 A59 2.25377 0.00000 0.00001 0.00000 0.00002 2.25378 A60 2.06920 -0.00001 0.00002 -0.00002 -0.00000 2.06920 A61 2.08525 0.00000 -0.00001 0.00000 -0.00001 2.08524 A62 2.12873 0.00001 -0.00001 0.00002 0.00001 2.12874 A63 2.12570 0.00000 0.00003 0.00000 0.00004 2.12573 A64 2.08533 -0.00000 -0.00000 -0.00000 -0.00001 2.08532 A65 2.07216 0.00000 -0.00003 0.00000 -0.00003 2.07213 A66 2.00247 -0.00002 0.00000 -0.00003 -0.00002 2.00245 A67 2.12285 0.00001 0.00002 0.00001 0.00003 2.12288 A68 2.15786 0.00001 -0.00002 0.00002 -0.00001 2.15785 A69 2.10985 0.00000 0.00001 0.00000 0.00001 2.10986 A70 2.10121 -0.00000 0.00004 -0.00000 0.00004 2.10125 A71 2.07211 -0.00000 -0.00005 0.00000 -0.00005 2.07206 A72 2.11024 -0.00001 0.00003 -0.00001 0.00001 2.11026 A73 2.07333 0.00000 -0.00001 0.00001 0.00000 2.07333 A74 2.09961 0.00000 -0.00002 0.00001 -0.00001 2.09959 A75 2.09145 0.00001 0.00001 0.00001 0.00002 2.09148 A76 2.09913 -0.00000 -0.00002 0.00000 -0.00002 2.09912 A77 2.09259 -0.00000 0.00001 -0.00001 -0.00000 2.09259 A78 2.09100 0.00001 -0.00001 0.00002 0.00001 2.09101 A79 2.09995 -0.00000 0.00000 -0.00002 -0.00001 2.09993 A80 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A81 2.09165 -0.00001 -0.00001 -0.00002 -0.00003 2.09162 A82 2.09487 0.00001 0.00001 0.00001 0.00002 2.09489 A83 2.09667 0.00000 0.00000 0.00000 0.00001 2.09668 A84 3.14115 0.00000 -0.00004 0.00001 -0.00003 3.14113 A85 3.14141 -0.00001 0.00017 -0.00022 -0.00005 3.14137 D1 0.00666 0.00000 -0.00007 0.00009 0.00002 0.00668 D2 3.12051 -0.00000 -0.00003 0.00002 -0.00002 3.12050 D3 -0.00428 0.00000 0.00009 -0.00005 0.00004 -0.00424 D4 3.13316 0.00000 0.00023 -0.00001 0.00022 3.13338 D5 -2.80061 -0.00000 0.00052 0.00001 0.00053 -2.80008 D6 -0.72138 0.00001 0.00052 0.00006 0.00058 -0.72080 D7 1.40173 -0.00000 0.00053 -0.00003 0.00050 1.40223 D8 3.11363 -0.00001 0.00009 -0.00024 -0.00016 3.11347 D9 -0.00093 -0.00000 -0.00004 0.00004 -0.00000 -0.00093 D10 -0.98352 0.00000 -0.00026 0.00005 -0.00022 -0.98373 D11 1.10290 0.00000 -0.00022 -0.00001 -0.00023 1.10267 D12 -3.12142 0.00000 -0.00025 0.00003 -0.00022 -3.12164 D13 2.12462 -0.00000 -0.00011 -0.00030 -0.00041 2.12421 D14 -2.07215 -0.00001 -0.00006 -0.00036 -0.00042 -2.07257 D15 -0.01328 -0.00000 -0.00009 -0.00032 -0.00041 -0.01370 D16 -0.00409 0.00000 -0.00004 0.00008 0.00004 -0.00405 D17 -3.13906 0.00000 -0.00002 0.00002 0.00000 -3.13906 D18 -3.11502 0.00001 -0.00019 0.00040 0.00022 -3.11480 D19 0.03319 0.00001 -0.00016 0.00034 0.00018 0.03338 D20 -0.00703 -0.00000 0.00003 -0.00010 -0.00007 -0.00710 D21 -3.11932 -0.00000 -0.00001 -0.00002 -0.00003 -3.11935 D22 0.00368 0.00000 0.00005 0.00006 0.00011 0.00379 D23 -3.13423 0.00000 -0.00010 0.00004 -0.00005 -3.13428 D24 0.00573 -0.00000 0.00011 -0.00015 -0.00004 0.00569 D25 -3.14060 0.00000 -0.00002 0.00002 0.00000 -3.14060 D26 0.00704 -0.00000 0.00010 -0.00016 -0.00006 0.00698 D27 -3.14149 -0.00000 0.00008 -0.00010 -0.00002 -3.14151 D28 -0.00810 0.00000 -0.00014 0.00020 0.00006 -0.00804 D29 3.13833 0.00000 -0.00000 0.00002 0.00002 3.13835 D30 -0.91936 -0.00000 0.00010 0.00010 0.00020 -0.91916 D31 1.24986 0.00000 0.00012 0.00012 0.00024 1.25010 D32 -2.98495 -0.00000 0.00012 0.00010 0.00023 -2.98472 D33 -2.98964 -0.00000 0.00003 0.00013 0.00016 -2.98948 D34 -0.82043 0.00000 0.00006 0.00015 0.00020 -0.82023 D35 1.22795 -0.00000 0.00006 0.00013 0.00019 1.22814 D36 1.17682 0.00000 0.00009 0.00010 0.00019 1.17701 D37 -2.93715 0.00001 0.00011 0.00012 0.00023 -2.93691 D38 -0.88877 0.00000 0.00012 0.00010 0.00022 -0.88855 D39 1.15894 0.00000 -0.00032 0.00017 -0.00015 1.15879 D40 -0.92574 0.00000 -0.00032 0.00022 -0.00010 -0.92584 D41 -3.02569 -0.00000 -0.00030 0.00018 -0.00012 -3.02581 D42 -3.07351 0.00000 -0.00028 0.00019 -0.00009 -3.07360 D43 1.12499 -0.00000 -0.00028 0.00024 -0.00004 1.12495 D44 -0.97495 -0.00000 -0.00026 0.00020 -0.00006 -0.97501 D45 -0.96770 0.00000 -0.00034 0.00026 -0.00007 -0.96778 D46 -3.05238 0.00000 -0.00034 0.00031 -0.00002 -3.05241 D47 1.13086 0.00000 -0.00032 0.00027 -0.00004 1.13081 D48 -3.09656 0.00001 -0.00033 0.00026 -0.00007 -3.09663 D49 0.05096 0.00000 -0.00034 0.00019 -0.00014 0.05081 D50 1.12664 0.00001 -0.00034 0.00023 -0.00010 1.12653 D51 -2.00903 0.00000 -0.00035 0.00017 -0.00018 -2.00921 D52 -0.98581 -0.00000 -0.00027 0.00014 -0.00013 -0.98594 D53 2.16171 -0.00001 -0.00028 0.00008 -0.00020 2.16151 D54 1.12678 -0.00000 -0.00018 0.00013 -0.00005 1.12673 D55 -0.97610 0.00000 -0.00018 0.00015 -0.00004 -0.97614 D56 -3.06472 0.00000 -0.00019 0.00014 -0.00005 -3.06477 D57 -1.07168 -0.00000 -0.00021 0.00010 -0.00011 -1.07179 D58 3.10862 -0.00000 -0.00022 0.00013 -0.00009 3.10853 D59 1.02000 -0.00000 -0.00023 0.00012 -0.00010 1.01990 D60 -3.11829 0.00000 -0.00019 0.00015 -0.00004 -3.11833 D61 1.06201 0.00000 -0.00019 0.00017 -0.00002 1.06199 D62 -1.02661 0.00000 -0.00020 0.00017 -0.00003 -1.02664 D63 1.93370 0.00000 0.00032 0.00013 0.00044 1.93414 D64 -1.23918 0.00000 0.00036 0.00004 0.00040 -1.23878 D65 -2.16812 -0.00000 0.00034 0.00012 0.00046 -2.16766 D66 0.94219 -0.00000 0.00038 0.00003 0.00042 0.94260 D67 -0.10432 -0.00000 0.00031 0.00009 0.00040 -0.10392 D68 3.00599 -0.00000 0.00035 0.00001 0.00036 3.00635 D69 -0.00035 0.00000 0.00000 -0.00004 -0.00003 -0.00039 D70 -3.14095 -0.00000 -0.00001 -0.00003 -0.00004 -3.14099 D71 3.13556 0.00000 0.00001 0.00002 0.00004 3.13559 D72 -0.00504 0.00000 0.00000 0.00003 0.00003 -0.00501 D73 3.14036 0.00000 0.00000 0.00004 0.00004 3.14040 D74 0.00721 0.00000 -0.00001 0.00006 0.00005 0.00726 D75 0.00430 -0.00000 -0.00001 -0.00002 -0.00003 0.00427 D76 -3.12885 -0.00000 -0.00002 0.00000 -0.00002 -3.12887 D77 -3.13846 -0.00000 -0.00001 -0.00002 -0.00002 -3.13848 D78 0.00318 -0.00000 0.00000 -0.00002 -0.00002 0.00316 D79 0.00216 -0.00000 0.00000 -0.00002 -0.00002 0.00214 D80 -3.13938 -0.00000 0.00001 -0.00002 -0.00001 -3.13940 D81 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D82 -3.14108 0.00000 -0.00000 0.00001 0.00000 -3.14108 D83 3.13217 -0.00000 0.00002 -0.00002 0.00000 3.13217 D84 -0.00812 -0.00000 0.00002 -0.00002 -0.00000 -0.00812 D85 0.00140 -0.00000 -0.00010 0.00001 -0.00009 0.00131 D86 -3.13559 -0.00000 -0.00025 -0.00004 -0.00029 -3.13588 D87 3.13898 0.00000 0.00005 0.00003 0.00008 3.13906 D88 0.00199 -0.00000 -0.00010 -0.00002 -0.00012 0.00187 D89 -3.05067 -0.00000 -0.00192 -0.00013 -0.00206 -3.05273 D90 0.09143 -0.00000 -0.00191 -0.00014 -0.00204 0.08938 D91 0.09509 -0.00001 -0.00208 -0.00015 -0.00224 0.09285 D92 -3.04600 -0.00001 -0.00207 -0.00015 -0.00222 -3.04822 D93 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D94 0.00171 -0.00000 -0.00001 0.00000 -0.00000 0.00171 D95 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D96 -3.13993 -0.00000 -0.00001 0.00001 -0.00001 -3.13994 D97 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D98 -0.00236 0.00000 0.00000 0.00000 0.00001 -0.00235 D99 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13795 0.00000 0.00001 0.00000 0.00001 3.13796 D101 -3.13683 0.00000 -0.00011 0.00000 -0.00011 -3.13694 D102 0.01170 -0.00000 -0.00025 -0.00000 -0.00025 0.01144 D103 0.00426 -0.00000 -0.00012 0.00000 -0.00012 0.00414 D104 -3.13040 -0.00000 -0.00027 0.00000 -0.00027 -3.13066 D105 3.13771 -0.00000 0.00008 -0.00000 0.00008 3.13780 D106 -0.00191 -0.00000 0.00008 -0.00001 0.00007 -0.00184 D107 -0.00339 0.00000 0.00010 -0.00000 0.00009 -0.00329 D108 3.14017 0.00000 0.00009 -0.00001 0.00008 3.14026 D109 -0.00223 0.00000 0.00007 -0.00000 0.00007 -0.00216 D110 -3.14048 -0.00000 -0.00001 -0.00000 -0.00002 -3.14050 D111 3.13254 0.00000 0.00021 0.00000 0.00021 3.13275 D112 -0.00572 0.00000 0.00013 -0.00000 0.00013 -0.00559 D113 0.00050 0.00000 -0.00002 0.00000 -0.00001 0.00049 D114 -3.13988 -0.00000 -0.00003 -0.00000 -0.00003 -3.13991 D115 3.14010 0.00000 -0.00001 0.00001 -0.00000 3.14009 D116 -0.00028 -0.00000 -0.00002 0.00000 -0.00002 -0.00030 D117 -0.00074 0.00000 0.00002 -0.00000 0.00002 -0.00072 D118 -3.14105 0.00000 -0.00002 0.00000 -0.00002 -3.14107 D119 3.13753 0.00000 0.00010 0.00000 0.00010 3.13763 D120 -0.00278 0.00000 0.00006 0.00000 0.00006 -0.00272 D121 0.00159 -0.00000 -0.00004 -0.00000 -0.00004 0.00155 D122 -3.14128 -0.00000 -0.00000 -0.00000 -0.00001 -3.14129 D123 -3.14121 -0.00000 -0.00003 0.00000 -0.00002 -3.14123 D124 -0.00090 -0.00000 0.00001 0.00000 0.00001 -0.00089 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.007089 0.000006 NO RMS Displacement 0.001117 0.000004 NO Predicted change in Energy=-3.493466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749476 -1.715469 2.572453 2 9 0 -3.569546 -1.119710 1.742262 3 9 0 -7.011379 -1.115066 -1.427348 4 8 0 -0.871339 0.272199 -1.265378 5 7 0 -2.120559 2.042932 0.711508 6 7 0 1.547265 -1.021924 0.238145 7 7 0 -1.811668 2.736587 -0.406236 8 7 0 -3.471833 3.766336 0.719244 9 7 0 8.645529 0.962211 -1.665894 10 6 0 -1.558911 -0.215811 -0.141058 11 6 0 -0.888559 -1.567390 0.264331 12 6 0 -1.430648 0.804669 1.014819 13 6 0 -3.037058 -0.462045 -0.474153 14 6 0 -0.806355 -2.525681 -0.927026 15 6 0 0.475988 -1.387007 0.874796 16 6 0 -3.968972 -0.897895 0.469121 17 6 0 -3.517902 -0.260540 -1.770319 18 6 0 2.649610 -0.972134 1.062465 19 6 0 -5.304962 -1.124375 0.181188 20 6 0 -4.850223 -0.474412 -2.110826 21 6 0 -3.111496 2.668715 1.366020 22 6 0 2.402449 -1.316759 2.369046 23 6 0 -5.723126 -0.903226 -1.122831 24 6 0 3.944518 -0.565953 0.496966 25 6 0 -2.652260 3.758056 -0.357791 26 6 0 5.124786 -0.595501 1.255822 27 6 0 4.010929 -0.135171 -0.836639 28 6 0 6.333837 -0.203397 0.705576 29 6 0 5.215112 0.258635 -1.398433 30 6 0 6.386425 0.227707 -0.628611 31 6 0 7.631585 0.632533 -1.200681 32 1 0 -1.531407 -2.010546 1.031020 33 1 0 -0.371489 1.027685 1.166902 34 1 0 -1.850904 0.412502 1.940785 35 1 0 -0.150841 -2.116700 -1.697202 36 1 0 -1.797204 -2.690593 -1.357911 37 1 0 -0.406793 -3.490551 -0.604022 38 1 0 -1.062853 1.228468 -1.328108 39 1 0 -2.812545 0.066448 -2.525866 40 1 0 -5.990865 -1.460962 0.949333 41 1 0 -5.210166 -0.314612 -3.120910 42 1 0 -3.526429 2.299470 2.293586 43 1 0 3.085579 -1.353713 3.205557 44 1 0 -2.664937 4.519078 -1.126033 45 1 0 5.106289 -0.933527 2.286606 46 1 0 3.100087 -0.113101 -1.424230 47 1 0 7.240193 -0.231187 1.300925 48 1 0 5.255167 0.591547 -2.430189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438254 0.000000 3 F 8.751558 4.678959 0.000000 4 O 4.615931 4.273598 6.296891 0.000000 5 N 5.081909 3.628268 6.202240 2.933279 0.000000 6 N 2.562512 5.334200 8.719686 3.128095 4.803160 7 N 5.937411 4.751548 6.550947 2.774086 1.351267 8 N 7.162682 4.992951 6.400338 4.786469 2.190005 9 N 9.353140 12.851381 15.795910 9.550251 11.078296 10 C 3.865329 2.899411 5.673854 1.405349 2.478758 11 C 2.834169 3.093928 6.368305 2.392571 3.840862 12 C 3.678350 2.967709 6.387028 2.407416 1.449576 13 C 5.019036 2.372459 4.138870 2.419812 2.919020 14 C 3.914513 4.091098 6.382984 2.819014 5.028335 15 C 1.750635 4.146118 7.838015 3.024665 4.305021 16 C 5.230313 1.352638 3.591657 3.738039 3.481932 17 C 6.259952 3.616499 3.612787 2.746466 3.663062 18 C 2.538331 6.257939 9.977690 4.400488 5.654052 19 C 6.536342 2.334233 2.345066 4.868264 4.522555 20 C 7.404725 4.111305 2.355456 4.135666 4.664082 21 C 5.965204 3.834519 6.109745 4.205455 1.342366 22 C 1.712503 6.008030 10.152510 5.143103 5.873037 23 C 7.497295 3.590756 1.340599 4.994175 5.002313 24 C 3.979614 7.636660 11.137154 5.196233 6.605866 25 C 7.079380 5.389271 6.625194 4.018283 2.089918 26 C 4.704380 8.723694 12.440091 6.562231 7.729983 27 C 4.975574 8.067444 11.081535 4.917957 6.688500 28 C 6.079201 9.999568 13.545306 7.485012 8.747733 29 C 6.293404 9.430483 12.303454 6.087919 7.838854 30 C 6.767418 10.322691 13.488595 7.285780 8.801121 31 C 8.192258 11.713096 14.748623 8.510801 10.037430 32 H 2.768667 2.335265 6.072524 3.304552 4.108512 33 H 3.279792 3.894858 7.443766 2.595496 2.073006 34 H 3.418954 2.311021 6.348880 3.355401 2.059645 35 H 4.381953 4.950903 6.938521 2.532277 5.194633 36 H 4.783744 3.901274 5.447452 3.105467 5.176226 37 H 3.818097 4.596623 7.066920 3.848569 5.940290 38 H 5.212071 4.607019 6.394292 0.977273 2.437649 39 H 6.469627 4.494101 4.498103 2.323670 3.855636 40 H 6.937686 2.570598 2.609541 5.841091 5.226194 41 H 8.360270 5.195215 2.598701 4.755289 5.458125 42 H 5.872041 3.463613 6.135901 4.881143 2.131960 43 H 2.447257 6.818114 11.111675 6.187895 6.697861 44 H 8.012902 6.390725 7.122214 4.612200 3.131166 45 H 4.435647 8.694889 12.675342 7.057082 7.972927 46 H 4.905755 7.451438 10.160988 3.993233 6.038625 47 H 6.778591 10.855170 14.537264 8.522691 9.651047 48 H 7.116882 9.910263 12.425232 6.244425 8.147277 6 7 8 9 10 6 N 0.000000 7 N 5.081737 0.000000 8 N 6.953433 2.254603 0.000000 9 N 7.612326 10.681204 12.664219 0.000000 10 C 3.231399 2.975040 4.500765 10.384770 0.000000 11 C 2.496289 4.452641 5.943811 10.051044 1.562203 12 C 3.578774 2.428349 3.609054 10.427865 1.547218 13 C 4.672991 3.425995 4.415023 11.829268 1.535090 14 C 3.026290 5.382689 7.028830 10.101951 2.553348 15 C 1.298555 4.886557 6.493568 8.872166 2.558217 16 C 5.522463 4.316210 4.697314 12.928415 2.577974 17 C 5.501776 3.708737 4.734530 12.225182 2.548360 18 C 1.377369 5.984537 7.748739 6.865616 4.442087 19 C 6.853230 5.239771 5.250611 14.226094 3.868105 20 C 6.837053 4.738033 5.281401 13.579292 3.844424 21 C 6.049543 2.198875 1.323984 12.261007 3.605870 22 C 2.314953 6.472294 7.941466 7.774991 4.817165 23 C 7.397629 5.390849 5.501488 14.499414 4.333255 24 C 2.453919 6.697479 8.591879 5.395624 5.551342 25 C 6.390568 1.323760 1.353430 11.711871 4.127228 26 C 3.743817 7.872715 9.654812 4.833066 6.838658 27 C 2.830394 6.506525 8.581040 4.834400 5.613684 28 C 4.878499 8.730915 10.578758 3.510902 7.938036 29 C 4.215604 7.516670 9.604766 3.512025 6.906046 30 C 5.072506 8.576284 10.560485 2.592104 7.972627 31 C 6.467333 9.707379 11.695842 1.163268 9.290194 32 H 3.329301 4.967849 6.102034 10.939866 2.143734 33 H 2.957212 2.732988 4.160857 9.451753 2.160327 34 H 4.062526 3.303243 3.920174 11.112400 2.194108 35 H 2.797796 5.289549 7.174838 9.319699 2.831540 36 H 4.064151 5.510007 6.986478 11.067452 2.768042 37 H 3.259096 6.386708 7.987985 10.143924 3.502232 38 H 3.785515 1.919634 4.054085 9.717905 1.934193 39 H 5.275628 3.553059 4.965337 11.525163 2.708981 40 H 7.584322 6.076403 5.807160 15.064369 4.730917 41 H 7.579341 5.313103 5.867088 13.990269 4.713910 42 H 6.403036 3.228083 2.152493 12.869433 4.015627 43 H 3.358873 7.332027 8.683104 7.746456 5.836603 44 H 7.092695 2.103200 2.150058 11.868841 4.961113 45 H 4.107391 8.281260 9.906034 5.634031 7.129766 46 H 2.449633 5.769087 7.926830 5.653904 4.833563 47 H 5.845015 9.677720 11.448408 3.493019 8.916489 48 H 4.844774 7.657528 9.806056 3.495153 7.233506 11 12 13 14 15 11 C 0.000000 12 C 2.546323 0.000000 13 C 2.526498 2.530248 0.000000 14 C 1.531147 3.905347 3.072413 0.000000 15 C 1.505720 2.908318 3.875140 2.487477 0.000000 16 C 3.158972 3.104771 1.395777 3.821133 4.490152 17 C 3.572268 3.639821 1.397090 3.632422 4.921048 18 C 3.675593 4.450595 5.912662 4.279635 2.220804 19 C 4.439346 4.407547 2.451845 4.840379 5.828332 20 C 4.746657 4.806163 2.442626 4.686359 6.173759 21 C 4.909150 2.534415 3.632277 6.128090 5.436932 22 C 3.914508 4.585523 6.196979 4.756260 2.439051 23 C 5.073299 5.090366 2.798282 5.181248 6.530970 24 C 4.941217 5.571282 7.049558 5.332830 3.584353 25 C 5.644294 3.478346 4.239206 6.573945 6.146290 26 C 6.171543 6.707628 8.344239 6.608241 4.731066 27 C 5.221912 5.824255 7.064868 5.378562 4.122125 28 C 7.363299 7.835755 9.448404 7.683797 5.978626 29 C 6.584371 7.091407 8.334985 6.650766 5.507722 30 C 7.546199 8.008768 9.449955 7.707547 6.308788 31 C 8.920694 9.330709 10.749227 9.013769 7.719373 32 H 1.094282 2.817064 2.632562 2.150584 2.107805 33 H 2.795785 1.093015 3.466643 4.147295 2.575710 34 H 2.767053 1.089873 2.829084 4.236549 3.128737 35 H 2.166467 4.186569 3.544570 1.090932 2.746004 36 H 2.172300 4.240409 2.699016 1.092996 3.442632 37 H 2.164412 4.702961 4.013353 1.093140 2.718658 38 H 3.222276 2.409188 2.735792 3.784216 3.749871 39 H 3.762492 3.871829 2.130549 3.646947 4.948887 40 H 5.149183 5.092441 3.427699 5.615470 6.467705 41 H 5.630772 5.713301 3.427748 5.394025 7.031930 42 H 5.101848 2.874365 3.940283 6.407280 5.623382 43 H 4.948761 5.463904 7.198751 5.796455 3.499074 44 H 6.491050 4.461339 5.037361 7.288522 6.982161 45 H 6.358426 6.882609 8.611515 6.915326 4.861948 46 H 4.568970 5.226740 6.220044 4.618228 3.714061 47 H 8.302805 8.737181 10.431974 8.658834 6.875462 48 H 7.047469 7.524202 8.584703 6.979875 6.138254 16 17 18 19 20 16 C 0.000000 17 C 2.371661 0.000000 18 C 6.645539 6.824165 0.000000 19 C 1.385305 2.783554 8.004689 0.000000 20 C 2.758998 1.391678 8.158737 2.425400 0.000000 21 C 3.776294 4.310722 6.821896 4.539014 4.999087 22 C 6.661844 7.300719 1.373684 8.014233 8.566216 23 C 2.368838 2.386482 8.653494 1.387167 1.386353 24 C 7.920497 7.805227 1.470224 9.271701 9.173682 25 C 4.908706 4.346687 7.245802 5.582604 5.081138 26 C 9.132731 9.163285 2.511123 10.498295 10.528523 27 C 8.121919 7.587540 2.481993 9.423392 8.958720 28 C 10.328897 10.158252 3.780457 11.686951 11.536411 29 C 9.443130 8.756333 3.761995 10.727529 10.117106 30 C 10.474075 9.981862 4.273540 11.797137 11.355712 31 C 11.819618 11.199693 5.702356 13.128235 12.563807 32 H 2.737780 3.854371 4.308154 3.968278 4.821353 33 H 4.139642 4.492962 3.624531 5.471942 5.749683 34 H 2.892947 4.123610 4.789916 4.169975 5.118406 35 H 4.555937 3.845487 4.094913 5.574766 4.995236 36 H 3.356841 3.006000 5.346538 4.138385 3.846981 37 H 4.534602 4.633812 4.296650 5.496126 5.577780 38 H 4.024547 2.905161 4.933545 5.080289 4.225710 39 H 3.352198 1.084114 6.617394 3.867602 2.148703 40 H 2.153068 3.866919 8.655031 1.083420 3.411586 41 H 3.843059 2.165821 8.927992 3.401258 1.084142 42 H 3.707784 4.803025 7.096655 4.398650 5.370819 43 H 7.580404 8.340283 2.220026 8.921916 9.592395 44 H 5.795569 4.897694 7.949046 6.366092 5.538974 45 H 9.255532 9.554487 2.745047 10.623717 10.894050 46 H 7.360181 6.628672 2.669179 8.616547 7.988078 47 H 11.259741 11.187940 4.656106 12.626659 12.564926 48 H 9.783107 8.839017 4.629542 11.012721 10.166473 21 22 23 24 25 21 C 0.000000 22 C 6.877038 0.000000 23 C 5.076785 8.853766 0.000000 24 C 7.810613 2.538969 9.808202 0.000000 25 C 2.090236 7.664168 5.634098 7.933798 0.000000 26 C 8.860226 3.028299 11.109900 1.403484 9.057575 27 C 7.965075 3.776211 9.768502 1.403028 7.732050 28 C 9.894419 4.411634 12.214875 2.425657 9.877945 29 C 9.098521 4.958511 11.003223 2.426292 8.673201 30 C 10.007376 5.219519 12.172283 2.803521 9.707447 31 C 11.231553 6.624692 13.442950 4.232357 10.781319 32 H 4.950190 4.212705 4.841046 5.688394 6.038367 33 H 3.200041 3.825742 6.132806 4.649346 3.870598 34 H 2.647629 4.611374 5.109890 6.052182 4.137433 35 H 6.406949 4.867604 5.731734 4.898077 6.524099 36 H 6.153807 5.780546 4.320047 6.397033 6.581522 37 H 7.009496 4.632099 5.935217 5.357178 7.592434 38 H 3.678258 5.670577 5.128782 5.623576 3.141106 39 H 4.691262 7.284887 3.373464 7.429357 4.284182 40 H 5.051596 8.513760 2.162549 9.985866 6.331904 41 H 5.782491 9.439059 2.145207 9.846850 5.546561 42 H 1.081152 6.945100 5.172489 8.200826 3.149833 43 H 7.613643 1.080640 9.825027 2.948695 8.470562 44 H 3.135855 8.482392 6.225264 8.495679 1.081439 45 H 9.019735 2.732108 11.353475 2.165094 9.444515 46 H 7.355797 4.040350 8.863645 2.146889 7.015172 47 H 10.750402 5.071796 13.205070 3.408796 10.794722 48 H 9.419495 5.900194 11.156453 3.409670 8.766357 26 27 28 29 30 26 C 0.000000 27 C 2.414742 0.000000 28 C 1.385035 2.789083 0.000000 29 C 2.789763 1.385912 2.427318 0.000000 30 C 2.412570 2.412040 1.403093 1.401984 0.000000 31 C 3.718403 3.719012 2.452906 2.453212 1.428836 32 H 6.808656 6.141879 8.076743 7.521100 8.393821 33 H 5.731639 4.957015 6.832992 6.195361 7.037985 34 H 7.081349 6.509617 8.300305 7.816817 8.630732 35 H 6.234312 4.689068 7.175313 5.875792 7.026662 36 H 7.689926 6.366813 8.749740 7.607375 8.718953 37 H 6.514499 5.552382 7.612918 6.803917 7.744279 38 H 6.949132 5.276771 7.803661 6.352823 7.548679 39 H 8.817061 7.032349 9.704191 8.108718 9.393968 40 H 11.153504 10.246136 12.391092 11.577691 12.591220 41 H 11.227018 9.501510 12.162170 10.582153 11.873778 42 H 9.181576 8.516898 10.296163 9.706212 10.540214 43 H 2.921424 4.322090 4.257266 5.322715 5.300690 44 H 9.618312 8.143277 10.326397 8.962184 10.029478 45 H 1.084951 3.404680 2.130639 3.874610 3.389057 46 H 3.393346 1.084151 3.873160 2.147600 3.398409 47 H 2.147022 3.873828 1.084755 3.409899 2.159308 48 H 3.874631 2.148406 3.410057 1.084876 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.794222 0.000000 33 H 8.355286 3.254953 0.000000 34 H 9.991738 2.607856 1.779329 0.000000 35 H 8.268674 3.059481 4.258983 4.745738 0.000000 36 H 9.998497 2.498020 4.715181 4.529181 1.776227 37 H 9.053803 2.475588 4.853027 4.878045 1.774266 38 H 8.715769 4.034382 2.596801 3.460128 3.486853 39 H 10.543074 4.313543 4.529820 4.582082 3.540831 40 H 13.949066 4.493938 6.149641 4.651034 6.445154 41 H 13.019022 5.800688 6.603021 6.118340 5.556189 42 H 11.810583 4.914308 3.583364 2.548038 6.842773 43 H 6.635230 5.145542 4.666743 5.393332 5.923985 44 H 11.005870 6.969487 4.765215 5.189603 7.119020 45 H 4.581576 6.840722 5.925044 7.094641 6.701346 46 H 4.597872 5.574880 4.479643 6.009317 3.828505 47 H 2.675301 8.954325 7.716245 9.136291 8.195811 48 H 2.675955 8.050370 6.692425 8.344682 6.090714 36 37 38 39 40 36 H 0.000000 37 H 1.772434 0.000000 38 H 3.987380 4.819113 0.000000 39 H 3.161694 4.704611 2.417919 0.000000 40 H 4.941878 6.141173 6.058471 4.950930 0.000000 41 H 4.516831 6.284402 4.774457 2.499575 4.300056 42 H 6.420621 7.186975 4.509205 5.359397 4.692687 43 H 6.815721 5.592461 6.665678 8.345893 9.353282 44 H 7.265403 8.338217 3.665463 4.669821 7.150512 45 H 8.001750 6.729649 7.469852 9.320288 11.189875 46 H 5.534556 4.937419 4.374827 6.017063 9.491887 47 H 9.736151 8.528111 8.830798 10.760597 13.292737 48 H 7.852271 7.214998 6.444969 8.085348 11.920872 41 42 43 44 45 41 H 0.000000 42 H 6.243810 0.000000 43 H 10.484431 7.608948 0.000000 44 H 5.815693 4.166848 9.290897 0.000000 45 H 11.664199 9.218251 2.259269 10.088060 0.000000 46 H 8.484081 7.972037 4.793146 7.401452 4.297470 47 H 13.212533 11.104493 4.706220 11.250189 2.453242 48 H 10.527175 10.116694 6.344508 8.936127 4.959453 46 47 48 46 H 0.000000 47 H 4.957912 0.000000 48 H 2.480495 4.305628 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): 0.2739259 0.0624974 0.0595328 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1445409798 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000010 -0.000087 0.000037 Rot= 1.000000 -0.000046 -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= 42007692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2492 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2403 722. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700218 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0073 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 -0.000019867 0.000002998 -0.000039517 2 9 -0.000000802 0.000003211 -0.000006439 3 9 -0.000002389 0.000000840 0.000003770 4 8 0.000025635 -0.000005068 -0.000009383 5 7 0.000009537 0.000006385 0.000040399 6 7 0.000019058 0.000006954 0.000005033 7 7 0.000007841 0.000009275 -0.000011048 8 7 0.000027552 -0.000013983 -0.000006265 9 7 -0.000014559 0.000002469 0.000004396 10 6 -0.000009078 -0.000018488 0.000024771 11 6 -0.000003171 0.000005081 -0.000011730 12 6 -0.000005475 0.000002637 -0.000009574 13 6 -0.000006137 0.000009236 -0.000050012 14 6 0.000000751 -0.000011002 -0.000015835 15 6 -0.000000206 -0.000011148 0.000045636 16 6 -0.000017625 -0.000013619 0.000034366 17 6 0.000010996 0.000004767 0.000015385 18 6 -0.000030591 -0.000004849 -0.000015380 19 6 0.000015188 0.000002287 0.000010388 20 6 -0.000023775 -0.000006119 0.000009362 21 6 -0.000015270 -0.000019420 -0.000009114 22 6 0.000022377 -0.000001713 0.000013660 23 6 0.000012202 0.000009692 -0.000025228 24 6 0.000014713 -0.000000941 0.000001278 25 6 -0.000027671 0.000013968 0.000014468 26 6 0.000012316 0.000005774 -0.000007835 27 6 -0.000004659 0.000003628 -0.000018642 28 6 -0.000021409 -0.000008582 0.000010564 29 6 0.000002072 -0.000003102 0.000017553 30 6 0.000001414 0.000009337 -0.000016069 31 6 0.000015777 -0.000002762 -0.000005599 32 1 0.000008111 -0.000002741 0.000000891 33 1 0.000001701 -0.000003792 -0.000002889 34 1 -0.000002125 -0.000000718 0.000003894 35 1 -0.000001611 0.000004859 0.000002154 36 1 0.000000026 0.000004033 -0.000001651 37 1 -0.000003326 0.000001483 -0.000003178 38 1 -0.000007709 0.000011378 -0.000000978 39 1 0.000003931 0.000001604 0.000003878 40 1 -0.000001880 -0.000002503 -0.000000919 41 1 -0.000001438 0.000003537 0.000000424 42 1 0.000000120 0.000006998 0.000009229 43 1 0.000004337 -0.000004469 -0.000005195 44 1 0.000001720 0.000001189 0.000003707 45 1 -0.000000435 -0.000003039 0.000002100 46 1 0.000001233 0.000001083 0.000001390 47 1 0.000004313 -0.000000753 -0.000000600 48 1 -0.000001713 0.000004106 -0.000005616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050012 RMS 0.000012902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032008 RMS 0.000005965 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= -4.88D-08 DEPred=-3.49D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 4.71D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00283 0.00349 0.00417 0.00741 Eigenvalues --- 0.00765 0.00978 0.01288 0.01495 0.01564 Eigenvalues --- 0.01757 0.01792 0.01988 0.02005 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02159 0.02168 Eigenvalues --- 0.02172 0.02174 0.02187 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02420 0.02499 0.02523 0.02910 0.03360 Eigenvalues --- 0.03860 0.04841 0.04943 0.05374 0.05604 Eigenvalues --- 0.05686 0.05756 0.05847 0.05945 0.06587 Eigenvalues --- 0.06894 0.08040 0.08545 0.09349 0.12867 Eigenvalues --- 0.14637 0.15951 0.15966 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16035 0.16107 0.16140 0.16693 0.17005 Eigenvalues --- 0.17748 0.18917 0.19441 0.21990 0.22320 Eigenvalues --- 0.22662 0.23149 0.23589 0.23756 0.24025 Eigenvalues --- 0.24341 0.24722 0.24849 0.24998 0.25036 Eigenvalues --- 0.25097 0.25403 0.25642 0.25845 0.26512 Eigenvalues --- 0.26727 0.27711 0.28623 0.29310 0.31035 Eigenvalues --- 0.31815 0.32934 0.33412 0.33990 0.34438 Eigenvalues --- 0.34478 0.34513 0.34650 0.34792 0.35052 Eigenvalues --- 0.35388 0.35400 0.35436 0.35483 0.35507 Eigenvalues --- 0.35539 0.35610 0.35862 0.35947 0.36119 Eigenvalues --- 0.36499 0.40968 0.41243 0.41584 0.42346 Eigenvalues --- 0.42814 0.43000 0.44871 0.45375 0.46280 Eigenvalues --- 0.46586 0.46686 0.47403 0.47520 0.47523 Eigenvalues --- 0.48147 0.48393 0.49230 0.51632 0.52227 Eigenvalues --- 0.52981 0.55381 0.56033 0.57879 0.61913 Eigenvalues --- 0.62968 0.66670 1.26288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.78970205D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01228 -0.68227 -0.33001 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00158462 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000184 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 3.30822 -0.00003 -0.00000 -0.00008 -0.00009 3.30814 R2 3.23616 0.00002 -0.00002 0.00003 0.00001 3.23617 R3 2.55612 -0.00001 0.00001 -0.00002 -0.00001 2.55611 R4 2.53336 0.00000 0.00003 0.00000 0.00003 2.53340 R5 2.65572 0.00002 -0.00000 0.00003 0.00003 2.65575 R6 1.84678 0.00001 -0.00000 0.00001 0.00001 1.84679 R7 2.55352 0.00002 0.00002 0.00003 0.00004 2.55357 R8 2.73930 0.00000 0.00001 0.00000 0.00001 2.73931 R9 2.53670 -0.00000 -0.00002 -0.00000 -0.00003 2.53668 R10 2.45391 0.00001 -0.00002 0.00002 -0.00000 2.45391 R11 2.60285 -0.00002 0.00001 -0.00002 -0.00001 2.60284 R12 2.50154 0.00001 -0.00000 0.00001 0.00000 2.50155 R13 2.50197 -0.00001 0.00001 -0.00001 0.00000 2.50197 R14 2.55761 -0.00002 -0.00000 -0.00002 -0.00003 2.55759 R15 2.19826 -0.00001 -0.00001 -0.00000 -0.00001 2.19824 R16 2.95214 0.00000 -0.00003 -0.00001 -0.00004 2.95209 R17 2.92382 0.00001 -0.00003 0.00002 -0.00001 2.92381 R18 2.90090 0.00001 -0.00001 0.00002 0.00002 2.90092 R19 2.89345 0.00001 0.00001 0.00001 0.00002 2.89347 R20 2.84540 0.00001 -0.00001 0.00002 0.00001 2.84541 R21 2.06789 -0.00000 0.00001 -0.00000 0.00001 2.06790 R22 2.06550 0.00000 -0.00000 0.00000 0.00000 2.06550 R23 2.05956 0.00000 0.00002 -0.00000 0.00001 2.05957 R24 2.63764 0.00002 -0.00001 0.00004 0.00003 2.63766 R25 2.64012 -0.00002 -0.00000 -0.00003 -0.00003 2.64009 R26 2.06156 -0.00000 0.00000 -0.00001 -0.00001 2.06156 R27 2.06546 -0.00000 0.00001 -0.00000 0.00001 2.06547 R28 2.06574 -0.00000 0.00001 -0.00000 0.00000 2.06574 R29 2.61785 -0.00001 0.00003 -0.00002 0.00001 2.61785 R30 2.62989 0.00001 -0.00000 0.00002 0.00002 2.62991 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59589 0.00000 0.00000 0.00001 0.00001 2.59590 R33 2.77832 0.00001 -0.00000 0.00002 0.00002 2.77834 R34 2.62137 0.00001 -0.00003 0.00002 -0.00001 2.62136 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61983 -0.00002 0.00000 -0.00003 -0.00002 2.61980 R37 2.04873 0.00000 -0.00000 -0.00000 -0.00001 2.04873 R38 2.04308 0.00000 0.00001 0.00000 0.00001 2.04309 R39 2.04211 -0.00000 -0.00001 -0.00000 -0.00001 2.04210 R40 2.65220 -0.00000 0.00000 0.00000 0.00000 2.65221 R41 2.65134 0.00001 -0.00001 0.00000 -0.00001 2.65133 R42 2.04362 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61734 -0.00001 -0.00001 -0.00001 -0.00002 2.61732 R44 2.05026 0.00000 0.00001 0.00000 0.00001 2.05027 R45 2.61899 -0.00000 0.00001 0.00000 0.00001 2.61900 R46 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R47 2.65146 0.00001 -0.00001 0.00001 -0.00000 2.65146 R48 2.04989 0.00000 0.00000 0.00000 0.00001 2.04990 R49 2.64936 -0.00000 -0.00001 -0.00001 -0.00002 2.64934 R50 2.05012 0.00001 0.00000 0.00001 0.00001 2.05012 R51 2.70011 0.00000 0.00002 -0.00000 0.00002 2.70013 A1 1.56272 0.00001 -0.00000 0.00002 0.00002 1.56274 A2 1.87053 -0.00000 0.00011 -0.00008 0.00003 1.87055 A3 2.09762 0.00001 -0.00006 0.00002 -0.00004 2.09758 A4 1.91003 -0.00001 -0.00000 0.00000 0.00000 1.91003 A5 2.27515 -0.00000 0.00006 -0.00003 0.00003 2.27518 A6 1.95735 0.00000 0.00002 -0.00000 0.00002 1.95737 A7 1.79331 -0.00000 0.00001 -0.00001 0.00001 1.79332 A8 1.79145 0.00002 0.00002 0.00003 0.00005 1.79150 A9 1.87350 -0.00001 0.00004 -0.00005 -0.00001 1.87349 A10 1.90507 0.00000 0.00003 -0.00004 -0.00001 1.90506 A11 1.93180 0.00000 -0.00004 0.00003 -0.00001 1.93179 A12 1.91899 0.00001 0.00002 0.00001 0.00003 1.91902 A13 1.90786 0.00000 0.00002 0.00002 0.00003 1.90789 A14 1.92594 -0.00001 -0.00006 0.00003 -0.00003 1.92591 A15 1.94186 -0.00001 -0.00003 0.00000 -0.00003 1.94184 A16 1.97190 -0.00000 0.00005 -0.00001 0.00004 1.97194 A17 1.85470 0.00000 0.00004 0.00000 0.00005 1.85474 A18 1.91961 0.00001 0.00002 0.00002 0.00004 1.91965 A19 1.89994 0.00000 -0.00004 0.00001 -0.00003 1.89990 A20 1.87218 -0.00001 -0.00006 -0.00002 -0.00008 1.87210 A21 1.94726 0.00002 -0.00001 0.00005 0.00004 1.94731 A22 1.89233 -0.00000 -0.00005 0.00002 -0.00003 1.89230 A23 1.87719 -0.00001 0.00005 -0.00004 0.00000 1.87719 A24 1.89532 -0.00001 0.00003 -0.00002 0.00001 1.89533 A25 1.94488 -0.00000 -0.00002 -0.00001 -0.00003 1.94485 A26 1.90589 0.00000 0.00000 -0.00000 0.00000 1.90589 A27 2.14879 -0.00002 0.00000 -0.00004 -0.00004 2.14875 A28 2.10550 0.00001 -0.00001 0.00003 0.00002 2.10552 A29 2.02888 0.00001 0.00001 0.00001 0.00002 2.02890 A30 1.92510 -0.00001 -0.00001 -0.00002 -0.00003 1.92507 A31 1.93104 -0.00000 0.00001 -0.00002 -0.00001 1.93102 A32 1.91999 0.00000 0.00003 0.00000 0.00003 1.92002 A33 1.89966 0.00000 -0.00001 0.00001 -0.00001 1.89965 A34 1.89640 0.00000 -0.00001 0.00002 0.00001 1.89641 A35 1.89090 0.00000 -0.00000 0.00001 0.00000 1.89091 A36 1.98156 0.00000 -0.00000 0.00000 -0.00000 1.98156 A37 2.10861 0.00000 -0.00008 0.00003 -0.00005 2.10856 A38 2.19264 -0.00000 0.00008 -0.00002 0.00006 2.19270 A39 2.08304 0.00000 0.00001 0.00000 0.00001 2.08305 A40 2.04160 0.00001 -0.00001 0.00002 0.00001 2.04161 A41 2.15854 -0.00001 -0.00000 -0.00002 -0.00002 2.15852 A42 2.13451 -0.00000 -0.00001 -0.00000 -0.00001 2.13450 A43 2.05573 -0.00000 -0.00001 -0.00001 -0.00002 2.05571 A44 2.09291 0.00001 0.00001 0.00002 0.00003 2.09294 A45 2.00003 0.00000 -0.00004 0.00002 -0.00002 2.00001 A46 2.07680 0.00000 -0.00003 0.00000 -0.00002 2.07678 A47 2.20635 -0.00000 0.00006 -0.00002 0.00004 2.20640 A48 2.04884 0.00000 -0.00001 0.00001 -0.00000 2.04884 A49 2.11061 0.00000 -0.00004 0.00002 -0.00002 2.11059 A50 2.12373 -0.00000 0.00005 -0.00003 0.00003 2.12375 A51 2.06684 -0.00000 -0.00000 -0.00001 -0.00001 2.06683 A52 2.12134 0.00000 -0.00001 0.00000 -0.00000 2.12134 A53 2.09500 0.00000 0.00001 0.00000 0.00001 2.09501 A54 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0.00569 0.00000 0.00002 0.00001 0.00003 0.00572 D25 -3.14060 -0.00000 -0.00001 -0.00003 -0.00004 -3.14063 D26 0.00698 0.00000 -0.00000 0.00009 0.00008 0.00707 D27 -3.14151 -0.00000 0.00001 -0.00006 -0.00005 -3.14156 D28 -0.00804 -0.00000 -0.00001 -0.00006 -0.00007 -0.00811 D29 3.13835 -0.00000 0.00002 -0.00002 -0.00000 3.13835 D30 -0.91916 -0.00000 0.00025 -0.00001 0.00024 -0.91892 D31 1.25010 0.00000 0.00030 0.00001 0.00031 1.25041 D32 -2.98472 -0.00000 0.00028 -0.00002 0.00027 -2.98446 D33 -2.98948 -0.00000 0.00018 0.00006 0.00024 -2.98924 D34 -0.82023 0.00000 0.00024 0.00007 0.00031 -0.81992 D35 1.22814 -0.00000 0.00022 0.00005 0.00027 1.22840 D36 1.17701 0.00000 0.00024 0.00000 0.00024 1.17725 D37 -2.93691 0.00001 0.00029 0.00002 0.00031 -2.93661 D38 -0.88855 0.00000 0.00027 -0.00001 0.00026 -0.88829 D39 1.15879 0.00001 -0.00026 0.00021 -0.00006 1.15873 D40 -0.92584 0.00000 -0.00021 0.00016 -0.00006 -0.92590 D41 -3.02581 0.00000 -0.00022 0.00018 -0.00004 -3.02585 D42 -3.07360 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0.00000 -0.00010 0.00019 0.00009 -3.11824 D61 1.06199 0.00000 -0.00008 0.00021 0.00012 1.06211 D62 -1.02664 0.00000 -0.00010 0.00020 0.00011 -1.02653 D63 1.93414 0.00000 0.00056 -0.00018 0.00038 1.93452 D64 -1.23878 0.00000 0.00053 -0.00007 0.00046 -1.23831 D65 -2.16766 -0.00000 0.00058 -0.00017 0.00041 -2.16725 D66 0.94260 -0.00000 0.00056 -0.00006 0.00050 0.94310 D67 -0.10392 -0.00000 0.00051 -0.00016 0.00035 -0.10356 D68 3.00635 0.00000 0.00049 -0.00005 0.00043 3.00678 D69 -0.00039 0.00000 -0.00004 0.00001 -0.00002 -0.00041 D70 -3.14099 -0.00000 -0.00004 -0.00003 -0.00008 -3.14106 D71 3.13559 0.00000 0.00004 0.00003 0.00007 3.13566 D72 -0.00501 0.00000 0.00003 -0.00002 0.00002 -0.00500 D73 3.14040 0.00000 0.00005 0.00001 0.00006 3.14045 D74 0.00726 0.00000 0.00005 0.00002 0.00007 0.00733 D75 0.00427 -0.00000 -0.00003 -0.00000 -0.00003 0.00424 D76 -3.12887 -0.00000 -0.00003 0.00001 -0.00002 -3.12888 D77 -3.13848 -0.00000 -0.00002 -0.00002 -0.00005 -3.13853 D78 0.00316 -0.00000 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-0.00001 0.00000 -0.00001 -3.13995 D97 3.14090 -0.00000 0.00000 -0.00004 -0.00004 3.14086 D98 -0.00235 -0.00000 0.00001 -0.00002 -0.00001 -0.00235 D99 -0.00198 -0.00000 0.00000 -0.00001 -0.00001 -0.00199 D100 3.13796 0.00000 0.00001 0.00001 0.00002 3.13798 D101 -3.13694 0.00000 -0.00015 0.00001 -0.00014 -3.13708 D102 0.01144 -0.00000 -0.00035 0.00000 -0.00034 0.01110 D103 0.00414 -0.00000 -0.00016 -0.00002 -0.00018 0.00396 D104 -3.13066 -0.00000 -0.00036 -0.00003 -0.00039 -3.13105 D105 3.13780 -0.00000 0.00011 -0.00001 0.00010 3.13790 D106 -0.00184 -0.00000 0.00010 -0.00002 0.00008 -0.00175 D107 -0.00329 0.00000 0.00013 0.00002 0.00015 -0.00315 D108 3.14026 0.00000 0.00012 0.00001 0.00013 3.14038 D109 -0.00216 0.00000 0.00009 0.00001 0.00009 -0.00207 D110 -3.14050 -0.00000 -0.00002 0.00000 -0.00002 -3.14052 D111 3.13275 0.00000 0.00028 0.00001 0.00030 3.13305 D112 -0.00559 0.00000 0.00017 0.00001 0.00018 -0.00540 D113 0.00049 -0.00000 -0.00002 -0.00000 -0.00002 0.00046 D114 -3.13991 -0.00000 -0.00004 -0.00001 -0.00005 -3.13996 D115 3.14009 0.00000 -0.00001 0.00000 -0.00001 3.14009 D116 -0.00030 -0.00000 -0.00003 -0.00000 -0.00003 -0.00034 D117 -0.00072 0.00000 0.00002 0.00001 0.00003 -0.00069 D118 -3.14107 0.00000 -0.00003 -0.00001 -0.00004 -3.14110 D119 3.13763 0.00000 0.00013 0.00001 0.00014 3.13777 D120 -0.00272 0.00000 0.00008 -0.00000 0.00008 -0.00264 D121 0.00155 -0.00000 -0.00006 -0.00001 -0.00007 0.00148 D122 -3.14129 -0.00000 -0.00001 0.00001 0.00000 -3.14129 D123 -3.14123 -0.00000 -0.00003 -0.00000 -0.00004 -3.14127 D124 -0.00089 0.00000 0.00002 0.00001 0.00003 -0.00086 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010208 0.000006 NO RMS Displacement 0.001585 0.000004 NO Predicted change in Energy=-3.818202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749381 -1.717165 2.571651 2 9 0 -3.569153 -1.119916 1.742326 3 9 0 -7.011868 -1.113982 -1.426331 4 8 0 -0.871498 0.272073 -1.265771 5 7 0 -2.120000 2.042751 0.711634 6 7 0 1.547203 -1.021968 0.237894 7 7 0 -1.810974 2.736642 -0.405951 8 7 0 -3.471303 3.766091 0.719492 9 7 0 8.645402 0.963084 -1.665336 10 6 0 -1.558877 -0.216009 -0.141347 11 6 0 -0.888606 -1.567712 0.263679 12 6 0 -1.430234 0.804318 1.014619 13 6 0 -3.037150 -0.461965 -0.474137 14 6 0 -0.806515 -2.525691 -0.927949 15 6 0 0.475942 -1.387619 0.874243 16 6 0 -3.968880 -0.897824 0.469334 17 6 0 -3.518306 -0.260083 -1.770110 18 6 0 2.649511 -0.972588 1.062277 19 6 0 -5.304998 -1.123976 0.181717 20 6 0 -4.850772 -0.473640 -2.110292 21 6 0 -3.111075 2.668334 1.366100 22 6 0 2.402338 -1.318173 2.368609 23 6 0 -5.723464 -0.902481 -1.122140 24 6 0 3.944408 -0.565998 0.497024 25 6 0 -2.651621 3.758065 -0.357444 26 6 0 5.124124 -0.592592 1.256852 27 6 0 4.011372 -0.137769 -0.837370 28 6 0 6.333154 -0.200298 0.706721 29 6 0 5.215554 0.256240 -1.399034 30 6 0 6.386326 0.228139 -0.628299 31 6 0 7.631478 0.633197 -1.200246 32 1 0 -1.531443 -2.011072 1.030265 33 1 0 -0.371015 1.027162 1.166532 34 1 0 -1.850374 0.412076 1.940614 35 1 0 -0.150950 -2.116553 -1.697992 36 1 0 -1.797389 -2.690331 -1.358895 37 1 0 -0.407089 -3.490716 -0.605237 38 1 0 -1.062649 1.228441 -1.328172 39 1 0 -2.813076 0.066934 -2.525764 40 1 0 -5.990742 -1.460578 0.949996 41 1 0 -5.210970 -0.313550 -3.120236 42 1 0 -3.526136 2.298965 2.293564 43 1 0 3.085474 -1.355925 3.205073 44 1 0 -2.664211 4.519260 -1.125520 45 1 0 5.105232 -0.928255 2.288409 46 1 0 3.100957 -0.117858 -1.425698 47 1 0 7.239066 -0.225786 1.302856 48 1 0 5.256010 0.587116 -2.431433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437817 0.000000 3 F 8.751267 4.678965 0.000000 4 O 4.616289 4.273596 6.296910 0.000000 5 N 5.082320 3.628337 6.202115 2.933290 0.000000 6 N 2.562468 5.333855 8.719852 3.128205 4.802636 7 N 5.937839 4.751772 6.551167 2.774168 1.351289 8 N 7.163154 4.992878 6.399631 4.786274 2.189973 9 N 9.353232 12.850930 15.796248 9.550316 11.077434 10 C 3.865473 2.899393 5.673857 1.405362 2.478797 11 C 2.834091 3.093905 6.368387 2.392555 3.840890 12 C 3.678716 2.967694 6.386920 2.407416 1.449583 13 C 5.018981 2.372475 4.138863 2.419823 2.919044 14 C 3.914298 4.091300 6.383393 2.818835 5.028333 15 C 1.750590 4.145845 7.838037 3.024868 4.304973 16 C 5.230014 1.352633 3.591664 3.738050 3.481960 17 C 6.259962 3.616505 3.612798 2.746478 3.662971 18 C 2.538327 6.257472 9.977746 4.400737 5.653623 19 C 6.535990 2.334240 2.345064 4.868275 4.522520 20 C 7.404638 4.111312 2.355456 4.135690 4.663969 21 C 5.965658 3.834348 6.108992 4.205296 1.342352 22 C 1.712510 6.007516 10.152367 5.143501 5.873067 23 C 7.497035 3.590752 1.340615 4.994175 5.002207 24 C 3.979631 7.636177 11.137305 5.196418 6.605201 25 C 7.079870 5.389398 6.625038 4.018213 2.089941 26 C 4.704438 8.722776 12.440001 6.561917 7.727848 27 C 4.975591 8.067453 11.082044 4.918731 6.689380 28 C 6.079258 9.998693 13.545271 7.484709 8.745691 29 C 6.293439 9.430431 12.303988 6.088531 7.839445 30 C 6.767499 10.322242 13.488875 7.285898 8.800331 31 C 8.192354 11.712654 14.748943 8.510893 10.036605 32 H 2.768467 2.335263 6.072454 3.304551 4.108698 33 H 3.280393 3.894813 7.443680 2.595523 2.072993 34 H 3.419152 2.310956 6.348716 3.355399 2.059657 35 H 4.381776 4.951079 6.939103 2.532101 5.194542 36 H 4.783542 3.901656 5.447956 3.105122 5.176218 37 H 3.817790 4.596781 7.067261 3.848449 5.940326 38 H 5.212358 4.607092 6.394512 0.977278 2.437602 39 H 6.469757 4.494092 4.498130 2.323659 3.855510 40 H 6.937209 2.570590 2.609551 5.841093 5.226162 41 H 8.360233 5.195219 2.598700 4.755314 5.457973 42 H 5.872536 3.463302 6.134832 4.881010 2.131986 43 H 2.447253 6.817579 11.111470 6.188412 6.698149 44 H 8.013407 6.390913 7.122221 4.612167 3.131198 45 H 4.435769 8.693670 12.675090 7.056506 7.969759 46 H 4.905762 7.451903 10.161766 3.994749 6.041094 47 H 6.778648 10.854040 14.537072 8.522145 9.648208 48 H 7.116900 9.910485 12.425972 6.245348 8.148820 6 7 8 9 10 6 N 0.000000 7 N 5.081244 0.000000 8 N 6.952903 2.254569 0.000000 9 N 7.612302 10.680232 12.663285 0.000000 10 C 3.231273 2.975184 4.500616 10.384610 0.000000 11 C 2.496330 4.452710 5.943698 10.051036 1.562181 12 C 3.578234 2.428345 3.609038 10.427167 1.547215 13 C 4.672995 3.426258 4.414713 11.829274 1.535100 14 C 3.026609 5.382710 7.028633 10.102180 2.553316 15 C 1.298553 4.886554 6.493490 8.872166 2.558238 16 C 5.522332 4.316483 4.697049 12.928260 2.577967 17 C 5.501994 3.708945 4.733963 12.225502 2.548367 18 C 1.377362 5.984146 7.748351 6.865669 4.442032 19 C 6.853191 5.240032 5.250181 14.226071 3.868100 20 C 6.837304 4.738255 5.280713 13.579723 3.844437 21 C 6.049028 2.198885 1.323985 12.260189 3.605711 22 C 2.314938 6.472381 7.941599 7.775133 4.817247 23 C 7.397741 5.391079 5.500855 14.499645 4.333242 24 C 2.453905 6.696807 8.591232 5.395669 5.551230 25 C 6.390092 1.323762 1.353416 11.710902 4.127234 26 C 3.743929 7.870470 9.652370 4.833085 6.838076 27 C 2.830217 6.507539 8.582212 4.834422 5.614111 28 C 4.878552 8.728716 10.576379 3.510926 7.937482 29 C 4.215465 7.517360 9.605660 3.512037 6.906353 30 C 5.072491 8.575415 10.559664 2.592106 7.972493 31 C 6.467319 9.706455 11.694963 1.163261 9.290050 32 H 3.329300 4.968062 6.102069 10.939837 2.143753 33 H 2.956495 2.732857 4.160933 9.450892 2.160333 34 H 4.061929 3.303260 3.920200 11.111606 2.194088 35 H 2.798124 5.289476 7.174572 9.319927 2.831514 36 H 4.064414 5.510020 6.986205 11.067666 2.767956 37 H 3.259577 6.386752 7.987839 10.144345 3.502216 38 H 3.785266 1.919675 4.053913 9.717528 1.934226 39 H 5.275941 3.553190 4.964747 11.525629 2.708970 40 H 7.584200 6.076654 5.806787 15.064223 4.730900 41 H 7.579696 5.313284 5.866295 13.990910 4.713924 42 H 6.402589 3.228115 2.152480 12.868714 4.015469 43 H 3.358862 7.332381 8.683576 7.746708 5.836774 44 H 7.092257 2.103216 2.150054 11.867819 4.961162 45 H 4.107671 8.277979 9.902289 5.634009 7.128909 46 H 2.449307 5.771925 7.929786 5.653913 4.834588 47 H 5.845113 9.674669 11.444972 3.493044 8.915695 48 H 4.844554 7.659327 9.808170 3.495174 7.234099 11 12 13 14 15 11 C 0.000000 12 C 2.546331 0.000000 13 C 2.526517 2.530226 0.000000 14 C 1.531157 3.905324 3.072562 0.000000 15 C 1.505727 2.908230 3.875149 2.487529 0.000000 16 C 3.158976 3.104730 1.395791 3.821374 4.490022 17 C 3.572326 3.639740 1.397073 3.632633 4.921174 18 C 3.675622 4.450167 5.912648 4.279865 2.220813 19 C 4.439385 4.407476 2.451845 4.840714 5.828239 20 C 4.746735 4.806071 2.442615 4.686669 6.173872 21 C 4.909051 2.534427 3.631901 6.127932 5.436853 22 C 3.914500 4.585507 6.196961 4.756274 2.439048 23 C 5.073350 5.090258 2.798258 5.181593 6.530968 24 C 4.941245 5.570678 7.049548 5.333125 3.584356 25 C 5.644282 3.478356 4.239210 6.573848 6.146281 26 C 6.171723 6.705941 8.343846 6.609290 4.731179 27 C 5.221765 5.824815 7.065317 5.377957 4.122015 28 C 7.363418 7.834173 9.448042 7.684692 5.978690 29 C 6.584237 7.091729 8.335369 6.650292 5.507629 30 C 7.546213 8.008107 9.449968 7.707810 6.308799 31 C 8.920700 9.330034 10.749243 9.014014 7.719384 32 H 1.094286 2.817252 2.632510 2.150571 2.107755 33 H 2.795785 1.093015 3.466636 4.147201 2.575642 34 H 2.767068 1.089880 2.829029 4.236599 3.128545 35 H 2.166453 4.186445 3.544804 1.090929 2.746039 36 H 2.172304 4.240394 2.699152 1.093001 3.442673 37 H 2.164445 4.702987 4.013445 1.093142 2.718754 38 H 3.222228 2.409080 2.735964 3.784083 3.749888 39 H 3.762532 3.871731 2.130521 3.647054 4.949082 40 H 5.149205 5.092364 3.427695 5.615813 6.467540 41 H 5.630864 5.713197 3.427734 5.394340 7.032102 42 H 5.101783 2.874452 3.939798 6.407167 5.623344 43 H 4.948733 5.464098 7.198769 5.796361 3.499061 44 H 6.491061 4.461354 5.037458 7.288443 6.982179 45 H 6.358815 6.880165 8.610892 6.917045 4.862222 46 H 4.568663 5.228504 6.220951 4.616682 3.713856 47 H 8.302993 8.735042 10.431399 8.660106 6.875566 48 H 7.047213 7.525178 8.585340 6.978842 6.138087 16 17 18 19 20 16 C 0.000000 17 C 2.371674 0.000000 18 C 6.645319 6.824371 0.000000 19 C 1.385309 2.783561 8.004531 0.000000 20 C 2.759009 1.391689 8.158945 2.425400 0.000000 21 C 3.775911 4.310137 6.821508 4.538467 4.998384 22 C 6.661559 7.300862 1.373691 8.013941 8.566295 23 C 2.368834 2.386475 8.653514 1.387162 1.386341 24 C 7.920290 7.805484 1.470232 9.271584 9.173975 25 C 4.908772 4.346526 7.245460 5.582602 5.080952 26 C 9.132145 9.163223 2.511168 10.497851 10.528550 27 C 8.122166 7.588216 2.481984 9.423688 8.959394 28 C 10.328350 10.158225 3.780487 11.686548 11.536485 29 C 9.443330 8.756974 3.762000 10.727805 10.117784 30 C 10.473914 9.982175 4.273591 11.797093 11.356107 31 C 11.819468 11.200016 5.702416 13.128210 12.564228 32 H 2.737711 3.854308 4.308114 3.968210 4.821280 33 H 4.139600 4.492917 3.624010 5.471878 5.749626 34 H 2.892848 4.123502 4.789336 4.169845 5.118273 35 H 4.556226 3.845877 4.095158 5.575189 4.995747 36 H 3.357212 3.006120 5.346740 4.138874 3.847268 37 H 4.534771 4.633961 4.297019 5.496387 5.578016 38 H 4.024699 2.905385 4.933448 5.080468 4.225951 39 H 3.352201 1.084114 6.617741 3.867610 2.148731 40 H 2.153057 3.866925 8.654751 1.083419 3.411589 41 H 3.843068 2.165828 8.928320 3.401254 1.084140 42 H 3.707195 4.802316 7.096319 4.397815 5.369911 43 H 7.580108 8.340457 2.220042 8.921575 9.592473 44 H 5.795733 4.897662 7.948741 6.366219 5.538941 45 H 9.254699 9.554236 2.745165 10.623057 10.893909 46 H 7.360848 6.629743 2.669154 8.617200 7.989071 47 H 11.258971 11.187732 4.656136 12.626054 12.564840 48 H 9.783562 8.839893 4.629527 11.013232 10.167368 21 22 23 24 25 21 C 0.000000 22 C 6.877135 0.000000 23 C 5.076085 8.853632 0.000000 24 C 7.809996 2.539011 9.808296 0.000000 25 C 2.090267 7.664337 5.633975 7.933173 0.000000 26 C 8.857995 3.028298 11.109717 1.403487 9.055185 27 C 7.966099 3.776327 9.768977 1.403023 7.733261 28 C 9.892284 4.411670 12.214739 2.425659 9.875590 29 C 9.099281 4.958638 11.003701 2.426299 8.674107 30 C 10.006638 5.219645 12.172477 2.803564 9.706607 31 C 11.230777 6.624837 13.443172 4.232408 10.780409 32 H 4.950238 4.212589 4.840957 5.688368 6.038500 33 H 3.200188 3.825843 6.132720 4.648578 3.870594 34 H 2.647666 4.611128 5.109731 6.051452 4.137477 35 H 6.406727 4.867642 5.732233 4.898395 6.523922 36 H 6.153589 5.780554 4.320478 6.397300 6.581370 37 H 7.009395 4.632125 5.935487 5.357656 7.592375 38 H 3.678103 5.670765 5.128984 5.623342 3.141042 39 H 4.690703 7.285187 3.373469 7.429767 4.283939 40 H 5.051093 8.513316 2.162558 9.985623 6.331933 41 H 5.781730 9.439235 2.145199 9.847296 5.546290 42 H 1.081157 6.945223 5.171512 8.200280 3.149857 43 H 7.614046 1.080635 9.824855 2.948776 8.471050 44 H 3.135887 8.482599 6.225297 8.495078 1.081442 45 H 9.016307 2.732051 11.353112 2.165132 9.440916 46 H 7.358420 4.040494 8.864434 2.146882 7.018269 47 H 10.747341 5.071792 13.204761 3.408794 10.791355 48 H 9.421296 5.900336 11.157150 3.409668 8.768521 26 27 28 29 30 26 C 0.000000 27 C 2.414714 0.000000 28 C 1.385025 2.789050 0.000000 29 C 2.789732 1.385916 2.427275 0.000000 30 C 2.412581 2.412054 1.403091 1.401973 0.000000 31 C 3.718429 3.719036 2.452933 2.453222 1.428845 32 H 6.808818 6.141671 8.076848 7.520915 8.393805 33 H 5.729600 4.957620 6.831103 6.195660 7.037152 34 H 7.079584 6.509961 8.298652 7.816961 8.629969 35 H 6.235380 4.688409 7.176231 5.875278 7.026934 36 H 7.690902 6.366260 8.750587 7.606922 8.719198 37 H 6.516196 5.551481 7.614392 6.803227 7.744733 38 H 6.947998 5.277605 7.802564 6.353427 7.548355 39 H 8.817159 7.033183 9.704324 8.109516 9.394432 40 H 11.152929 10.246306 12.390558 11.577845 12.591052 41 H 11.227240 9.502314 12.162452 10.582986 11.874360 42 H 9.179481 8.517890 10.294173 9.706964 10.539569 43 H 2.921359 4.322330 4.257307 5.322980 5.300908 44 H 9.615866 8.144590 10.323948 8.963194 10.028617 45 H 1.084959 3.404686 2.130599 3.874588 3.389046 46 H 3.393325 1.084151 3.873127 2.147599 3.398412 47 H 2.147008 3.873799 1.084759 3.409862 2.159300 48 H 3.874603 2.148399 3.410025 1.084879 2.158187 31 32 33 34 35 31 C 0.000000 32 H 9.794205 0.000000 33 H 8.354444 3.255154 0.000000 34 H 9.990966 2.608083 1.779336 0.000000 35 H 8.268921 3.059457 4.258740 4.745678 0.000000 36 H 9.998726 2.498040 4.715090 4.529293 1.776223 37 H 9.054239 2.475558 4.853008 4.878137 1.774273 38 H 8.715419 4.034406 2.596617 3.460047 3.486681 39 H 10.543545 4.313472 4.529762 4.581970 3.541149 40 H 13.948918 4.493867 6.149559 4.650893 6.445566 41 H 13.019644 5.800617 6.602957 6.118197 5.556743 42 H 11.809904 4.914381 3.583640 2.548157 6.842602 43 H 6.635480 5.145379 4.667127 5.393262 5.923938 44 H 11.004920 6.969634 4.765186 5.189650 7.118863 45 H 4.581568 6.841116 5.922123 7.092101 6.703051 46 H 4.597883 5.574508 4.481664 6.010704 3.826725 47 H 2.675324 8.954517 7.713740 9.134085 8.197098 48 H 2.675965 8.050059 6.693459 8.345425 6.089579 36 37 38 39 40 36 H 0.000000 37 H 1.772442 0.000000 38 H 3.987174 4.819008 0.000000 39 H 3.161600 4.704686 2.418123 0.000000 40 H 4.942417 6.141450 6.058628 4.950936 0.000000 41 H 4.517073 6.284654 4.774703 2.499612 4.300059 42 H 6.420444 7.186927 4.509076 5.358763 4.691868 43 H 6.815628 5.592297 6.666047 8.346251 9.352755 44 H 7.265263 8.338166 3.665455 4.669695 7.150667 45 H 8.003368 6.732390 7.468182 9.320207 11.189073 46 H 5.533161 4.935151 4.376945 6.018312 9.492409 47 H 9.737372 8.530197 8.829244 10.760556 13.291992 48 H 7.851269 7.213486 6.446234 8.086385 11.921264 41 42 43 44 45 41 H 0.000000 42 H 6.242846 0.000000 43 H 10.484610 7.609366 0.000000 44 H 5.815575 4.166865 9.291432 0.000000 45 H 11.664275 9.214960 2.258893 10.084372 0.000000 46 H 8.485156 7.974479 4.793443 7.404737 4.297493 47 H 13.212677 11.101596 4.706163 11.246660 2.453166 48 H 10.528215 10.118404 6.344827 8.938515 4.959434 46 47 48 46 H 0.000000 47 H 4.957883 0.000000 48 H 2.480472 4.305605 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): 0.2739385 0.0625001 0.0595334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1565341035 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000008 -0.000080 0.000060 Rot= 1.000000 -0.000064 -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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2164 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2254 2125. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700222 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0073 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 -0.000010947 -0.000001111 -0.000020315 2 9 -0.000000002 0.000000586 -0.000006185 3 9 0.000008616 0.000001467 0.000005410 4 8 0.000022440 -0.000000272 -0.000005409 5 7 0.000021037 -0.000006378 0.000014653 6 7 0.000016917 0.000001444 -0.000008762 7 7 0.000008033 -0.000004019 -0.000008374 8 7 0.000003166 -0.000005471 0.000000917 9 7 -0.000000578 0.000005936 -0.000002784 10 6 -0.000011356 -0.000001845 0.000011955 11 6 -0.000003328 -0.000007991 -0.000005833 12 6 -0.000005503 0.000005029 0.000005891 13 6 -0.000000279 0.000005822 -0.000028270 14 6 0.000002059 -0.000007499 -0.000013649 15 6 -0.000003644 -0.000004574 0.000034756 16 6 -0.000021904 -0.000008731 0.000021080 17 6 0.000004179 0.000001014 0.000006640 18 6 -0.000025830 -0.000004151 -0.000009748 19 6 0.000026503 0.000000704 0.000019498 20 6 -0.000010671 -0.000001318 0.000006950 21 6 -0.000014878 -0.000000267 -0.000006326 22 6 0.000015275 -0.000000414 0.000006802 23 6 -0.000009457 0.000007180 -0.000027560 24 6 0.000011185 0.000001529 0.000004254 25 6 -0.000016691 0.000006172 0.000025494 26 6 0.000009302 -0.000000457 0.000001866 27 6 -0.000000797 0.000006440 -0.000023854 28 6 -0.000006121 -0.000006795 0.000014059 29 6 -0.000003973 -0.000000854 0.000006009 30 6 0.000002324 0.000008963 -0.000016509 31 6 -0.000005261 -0.000008120 0.000007045 32 1 0.000004761 0.000001612 -0.000002165 33 1 0.000000639 -0.000005292 -0.000002954 34 1 0.000000246 0.000001914 0.000000888 35 1 -0.000000119 0.000003671 -0.000000787 36 1 0.000002136 0.000004336 -0.000000198 37 1 -0.000003716 0.000003420 -0.000001725 38 1 -0.000009551 0.000005266 -0.000001879 39 1 0.000002196 0.000002345 0.000002284 40 1 -0.000004461 -0.000002227 -0.000002070 41 1 -0.000002295 0.000003410 -0.000001009 42 1 0.000003027 0.000003730 0.000004362 43 1 0.000002590 -0.000005217 -0.000003745 44 1 0.000002209 -0.000001090 0.000004683 45 1 -0.000000179 -0.000001388 -0.000002798 46 1 0.000002495 0.000000999 0.000002375 47 1 0.000002117 -0.000001120 -0.000001006 48 1 -0.000001911 0.000003612 -0.000003958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034756 RMS 0.000009497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018013 RMS 0.000004401 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= -4.76D-08 DEPred=-3.82D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.36D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00055 0.00279 0.00344 0.00420 0.00723 Eigenvalues --- 0.00748 0.00976 0.01292 0.01472 0.01498 Eigenvalues --- 0.01762 0.01793 0.01969 0.01993 0.02050 Eigenvalues --- 0.02062 0.02125 0.02132 0.02161 0.02168 Eigenvalues --- 0.02172 0.02173 0.02190 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02269 0.02280 Eigenvalues --- 0.02432 0.02471 0.02505 0.02897 0.03367 Eigenvalues --- 0.03870 0.04849 0.04939 0.05378 0.05603 Eigenvalues --- 0.05686 0.05747 0.05897 0.06067 0.06590 Eigenvalues --- 0.06819 0.08102 0.08623 0.09350 0.12860 Eigenvalues --- 0.14665 0.15808 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16060 0.16129 0.16186 0.16497 0.17060 Eigenvalues --- 0.17785 0.18913 0.19511 0.21990 0.22228 Eigenvalues --- 0.22621 0.22852 0.23512 0.23903 0.24014 Eigenvalues --- 0.24370 0.24704 0.24867 0.24979 0.25012 Eigenvalues --- 0.25142 0.25488 0.25716 0.25861 0.26616 Eigenvalues --- 0.26915 0.27730 0.28409 0.29296 0.30769 Eigenvalues --- 0.31879 0.32883 0.33538 0.33944 0.34439 Eigenvalues --- 0.34484 0.34505 0.34631 0.34799 0.35087 Eigenvalues --- 0.35398 0.35399 0.35447 0.35480 0.35523 Eigenvalues --- 0.35538 0.35611 0.35829 0.35914 0.36026 Eigenvalues --- 0.36883 0.41122 0.41537 0.41744 0.42378 Eigenvalues --- 0.42650 0.42974 0.44678 0.45322 0.46305 Eigenvalues --- 0.46494 0.46657 0.47370 0.47516 0.47553 Eigenvalues --- 0.48209 0.48433 0.49117 0.51734 0.52549 Eigenvalues --- 0.52921 0.54096 0.55646 0.57289 0.62170 Eigenvalues --- 0.63254 0.69692 1.27058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.94138722D-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: 1.68730 -0.68730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00115202 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000101 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 3.30814 -0.00002 -0.00006 -0.00004 -0.00010 3.30804 R2 3.23617 0.00001 0.00001 0.00001 0.00002 3.23620 R3 2.55611 -0.00001 -0.00001 -0.00001 -0.00002 2.55609 R4 2.53340 -0.00001 0.00002 -0.00001 0.00001 2.53341 R5 2.65575 0.00001 0.00002 0.00003 0.00005 2.65580 R6 1.84679 0.00001 0.00001 0.00000 0.00001 1.84680 R7 2.55357 0.00000 0.00003 -0.00000 0.00002 2.55359 R8 2.73931 -0.00001 0.00001 -0.00002 -0.00001 2.73931 R9 2.53668 0.00001 -0.00002 0.00001 -0.00001 2.53667 R10 2.45391 0.00001 -0.00000 0.00002 0.00001 2.45392 R11 2.60284 -0.00001 -0.00001 -0.00002 -0.00002 2.60281 R12 2.50155 0.00001 0.00000 0.00001 0.00001 2.50156 R13 2.50197 -0.00001 0.00000 -0.00001 -0.00001 2.50196 R14 2.55759 -0.00001 -0.00002 -0.00001 -0.00003 2.55756 R15 2.19824 0.00000 -0.00001 0.00000 -0.00001 2.19824 R16 2.95209 0.00000 -0.00003 0.00002 -0.00001 2.95208 R17 2.92381 0.00001 -0.00000 0.00000 -0.00000 2.92381 R18 2.90092 0.00001 0.00001 -0.00000 0.00001 2.90093 R19 2.89347 0.00000 0.00001 0.00001 0.00002 2.89349 R20 2.84541 0.00000 0.00001 0.00001 0.00002 2.84543 R21 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06550 -0.00000 0.00000 -0.00000 -0.00000 2.06550 R23 2.05957 -0.00000 0.00001 -0.00000 0.00001 2.05958 R24 2.63766 0.00002 0.00002 0.00002 0.00004 2.63770 R25 2.64009 -0.00001 -0.00002 -0.00001 -0.00003 2.64006 R26 2.06156 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06547 -0.00000 0.00001 -0.00001 0.00000 2.06547 R28 2.06574 -0.00000 0.00000 -0.00001 -0.00000 2.06573 R29 2.61785 -0.00002 0.00001 -0.00002 -0.00002 2.61784 R30 2.62991 0.00001 0.00001 0.00001 0.00002 2.62993 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59590 0.00000 0.00001 0.00000 0.00001 2.59591 R33 2.77834 0.00001 0.00001 0.00002 0.00003 2.77836 R34 2.62136 0.00002 -0.00001 0.00003 0.00002 2.62137 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61980 -0.00001 -0.00002 -0.00001 -0.00003 2.61978 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04309 -0.00000 0.00001 -0.00000 0.00000 2.04309 R39 2.04210 -0.00000 -0.00001 -0.00000 -0.00001 2.04210 R40 2.65221 0.00000 0.00000 0.00000 0.00001 2.65221 R41 2.65133 0.00001 -0.00001 0.00002 0.00001 2.65134 R42 2.04363 -0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61732 -0.00001 -0.00001 -0.00001 -0.00002 2.61730 R44 2.05027 -0.00000 0.00001 -0.00000 0.00001 2.05028 R45 2.61900 -0.00001 0.00001 -0.00001 -0.00000 2.61900 R46 2.04875 -0.00000 -0.00000 -0.00001 -0.00001 2.04874 R47 2.65146 0.00001 -0.00000 0.00002 0.00001 2.65147 R48 2.04990 0.00000 0.00000 0.00000 0.00001 2.04990 R49 2.64934 0.00000 -0.00001 0.00000 -0.00001 2.64933 R50 2.05012 0.00000 0.00000 0.00000 0.00001 2.05013 R51 2.70013 -0.00001 0.00001 -0.00001 -0.00000 2.70012 A1 1.56274 0.00000 0.00001 0.00000 0.00002 1.56276 A2 1.87055 -0.00000 0.00002 -0.00002 -0.00000 1.87055 A3 2.09758 0.00001 -0.00003 0.00001 -0.00002 2.09756 A4 1.91003 -0.00000 0.00000 0.00000 0.00000 1.91003 A5 2.27518 -0.00000 0.00002 -0.00002 0.00001 2.27518 A6 1.95737 -0.00000 0.00001 -0.00001 0.00000 1.95737 A7 1.79332 -0.00001 0.00000 -0.00002 -0.00002 1.79330 A8 1.79150 -0.00000 0.00003 -0.00002 0.00001 1.79151 A9 1.87349 -0.00000 -0.00001 0.00000 -0.00001 1.87348 A10 1.90506 0.00000 -0.00001 -0.00003 -0.00004 1.90503 A11 1.93179 0.00000 -0.00001 0.00001 0.00000 1.93179 A12 1.91902 0.00000 0.00002 0.00002 0.00004 1.91906 A13 1.90789 0.00000 0.00002 -0.00001 0.00001 1.90791 A14 1.92591 -0.00000 -0.00002 0.00001 -0.00001 1.92590 A15 1.94184 -0.00000 -0.00002 0.00000 -0.00001 1.94182 A16 1.97194 0.00000 0.00003 -0.00000 0.00003 1.97197 A17 1.85474 -0.00000 0.00003 -0.00001 0.00002 1.85476 A18 1.91965 0.00000 0.00003 -0.00000 0.00003 1.91968 A19 1.89990 0.00000 -0.00002 0.00002 -0.00001 1.89990 A20 1.87210 -0.00000 -0.00005 -0.00000 -0.00006 1.87204 A21 1.94731 0.00000 0.00003 -0.00004 -0.00001 1.94730 A22 1.89230 0.00000 -0.00002 0.00003 0.00001 1.89231 A23 1.87719 -0.00001 0.00000 -0.00001 -0.00001 1.87719 A24 1.89533 -0.00001 0.00001 -0.00003 -0.00003 1.89530 A25 1.94485 0.00000 -0.00002 0.00004 0.00002 1.94487 A26 1.90589 0.00000 0.00000 0.00001 0.00002 1.90591 A27 2.14875 -0.00001 -0.00003 -0.00003 -0.00005 2.14870 A28 2.10552 0.00001 0.00001 0.00002 0.00003 2.10554 A29 2.02890 0.00000 0.00002 0.00001 0.00003 2.02893 A30 1.92507 -0.00000 -0.00002 -0.00000 -0.00002 1.92505 A31 1.93102 -0.00000 -0.00001 -0.00001 -0.00002 1.93101 A32 1.92002 -0.00000 0.00002 -0.00001 0.00001 1.92003 A33 1.89965 0.00000 -0.00001 0.00001 0.00000 1.89965 A34 1.89641 0.00000 0.00001 0.00002 0.00002 1.89643 A35 1.89091 0.00000 0.00000 0.00000 0.00001 1.89091 A36 1.98156 0.00000 -0.00000 0.00001 0.00001 1.98157 A37 2.10856 0.00001 -0.00004 0.00003 -0.00001 2.10854 A38 2.19270 -0.00001 0.00004 -0.00004 0.00000 2.19270 A39 2.08305 0.00000 0.00001 -0.00001 0.00000 2.08306 A40 2.04161 0.00000 0.00001 0.00002 0.00003 2.04164 A41 2.15852 -0.00000 -0.00002 -0.00001 -0.00003 2.15849 A42 2.13450 -0.00000 -0.00001 -0.00000 -0.00001 2.13449 A43 2.05571 -0.00000 -0.00001 0.00000 -0.00001 2.05570 A44 2.09294 0.00000 0.00002 0.00000 0.00002 2.09296 A45 2.00001 0.00000 -0.00001 0.00001 -0.00000 2.00001 A46 2.07678 0.00000 -0.00002 0.00001 -0.00000 2.07677 A47 2.20640 -0.00001 0.00003 -0.00002 0.00001 2.20640 A48 2.04884 0.00000 -0.00000 0.00001 0.00000 2.04884 A49 2.11059 0.00000 -0.00001 0.00002 0.00001 2.11060 A50 2.12375 -0.00001 0.00002 -0.00003 -0.00001 2.12374 A51 2.06683 -0.00000 -0.00001 -0.00001 -0.00001 2.06682 A52 2.12134 0.00000 -0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00001 0.00000 0.00001 2.09502 A54 1.92748 0.00000 -0.00002 0.00001 -0.00000 1.92748 A55 2.14417 0.00000 0.00004 0.00000 0.00004 2.14421 A56 2.21151 -0.00001 -0.00002 -0.00002 -0.00004 2.21147 A57 1.92308 -0.00001 -0.00001 -0.00001 -0.00003 1.92305 A58 2.10629 0.00000 -0.00001 0.00001 0.00000 2.10629 A59 2.25381 0.00000 0.00002 0.00001 0.00002 2.25384 A60 2.06918 -0.00000 -0.00001 -0.00001 -0.00003 2.06916 A61 2.08524 0.00000 -0.00000 0.00001 0.00001 2.08524 A62 2.12877 0.00000 0.00002 0.00000 0.00002 2.12878 A63 2.12579 -0.00001 0.00004 -0.00002 0.00002 2.12580 A64 2.08530 0.00000 -0.00001 0.00000 -0.00001 2.08529 A65 2.07210 0.00000 -0.00002 0.00001 -0.00001 2.07209 A66 2.00241 0.00001 -0.00002 0.00003 0.00001 2.00242 A67 2.12290 -0.00001 0.00002 -0.00003 -0.00002 2.12288 A68 2.15786 -0.00000 0.00001 0.00000 0.00001 2.15787 A69 2.10988 -0.00000 0.00001 -0.00001 0.00000 2.10988 A70 2.10130 0.00000 0.00003 -0.00000 0.00003 2.10133 A71 2.07200 0.00000 -0.00004 0.00001 -0.00004 2.07196 A72 2.11027 -0.00000 0.00001 -0.00001 -0.00000 2.11027 A73 2.07333 0.00000 -0.00000 -0.00000 -0.00000 2.07332 A74 2.09959 0.00000 -0.00000 0.00001 0.00000 2.09959 A75 2.09151 -0.00000 0.00002 -0.00001 0.00001 2.09152 A76 2.09910 0.00000 -0.00001 0.00001 -0.00000 2.09910 A77 2.09257 0.00000 -0.00001 0.00000 -0.00001 2.09256 A78 2.09104 -0.00000 0.00002 -0.00000 0.00001 2.09105 A79 2.09991 -0.00000 -0.00002 -0.00000 -0.00002 2.09989 A80 2.09224 0.00000 -0.00000 0.00001 0.00000 2.09224 A81 2.09157 0.00000 -0.00003 0.00001 -0.00002 2.09155 A82 2.09492 -0.00000 0.00002 -0.00001 0.00001 2.09493 A83 2.09669 0.00000 0.00001 -0.00000 0.00001 2.09670 A84 3.14112 0.00001 -0.00001 0.00003 0.00003 3.14115 A85 3.14134 -0.00001 -0.00002 -0.00003 -0.00005 3.14129 D1 0.00663 0.00000 -0.00003 0.00003 -0.00000 0.00663 D2 3.12053 -0.00000 0.00002 -0.00006 -0.00003 3.12049 D3 -0.00418 -0.00000 0.00004 0.00003 0.00007 -0.00411 D4 3.13372 0.00000 0.00023 0.00004 0.00027 3.13399 D5 -2.79976 -0.00000 0.00022 -0.00038 -0.00016 -2.79992 D6 -0.72045 -0.00001 0.00024 -0.00037 -0.00014 -0.72058 D7 1.40252 -0.00000 0.00020 -0.00037 -0.00017 1.40235 D8 3.11325 -0.00000 -0.00016 -0.00006 -0.00021 3.11303 D9 -0.00091 0.00000 0.00002 0.00003 0.00005 -0.00086 D10 -0.98399 0.00000 -0.00018 0.00021 0.00004 -0.98395 D11 1.10244 -0.00000 -0.00016 0.00016 0.00000 1.10244 D12 -3.12189 0.00000 -0.00017 0.00019 0.00002 -3.12186 D13 2.12364 -0.00000 -0.00039 0.00010 -0.00029 2.12336 D14 -2.07312 -0.00000 -0.00037 0.00006 -0.00032 -2.07344 D15 -0.01425 -0.00000 -0.00038 0.00008 -0.00030 -0.01455 D16 -0.00412 -0.00000 -0.00005 0.00000 -0.00005 -0.00417 D17 -3.13900 0.00000 0.00004 0.00000 0.00004 -3.13896 D18 -3.11459 0.00000 0.00015 0.00010 0.00025 -3.11434 D19 0.03372 0.00001 0.00024 0.00010 0.00034 0.03406 D20 -0.00709 -0.00000 0.00001 -0.00007 -0.00007 -0.00715 D21 -3.11941 -0.00000 -0.00004 0.00001 -0.00003 -3.11944 D22 0.00382 0.00000 0.00002 0.00010 0.00012 0.00394 D23 -3.13440 0.00000 -0.00008 0.00003 -0.00005 -3.13445 D24 0.00572 -0.00000 0.00002 -0.00005 -0.00003 0.00569 D25 -3.14063 -0.00000 -0.00003 0.00001 -0.00002 -3.14065 D26 0.00707 0.00000 0.00006 -0.00003 0.00003 0.00709 D27 -3.14156 -0.00000 -0.00003 -0.00003 -0.00007 3.14156 D28 -0.00811 0.00000 -0.00005 0.00006 0.00001 -0.00811 D29 3.13835 -0.00000 -0.00000 -0.00001 -0.00001 3.13834 D30 -0.91892 -0.00000 0.00016 -0.00007 0.00010 -0.91882 D31 1.25041 -0.00000 0.00021 -0.00007 0.00015 1.25055 D32 -2.98446 -0.00000 0.00018 -0.00008 0.00010 -2.98435 D33 -2.98924 0.00000 0.00016 -0.00004 0.00013 -2.98912 D34 -0.81992 0.00000 0.00021 -0.00004 0.00017 -0.81974 D35 1.22840 -0.00000 0.00018 -0.00005 0.00013 1.22853 D36 1.17725 0.00000 0.00016 -0.00006 0.00010 1.17736 D37 -2.93661 0.00000 0.00021 -0.00006 0.00015 -2.93645 D38 -0.88829 -0.00000 0.00018 -0.00007 0.00011 -0.88818 D39 1.15873 0.00000 -0.00004 0.00018 0.00014 1.15888 D40 -0.92590 0.00000 -0.00004 0.00019 0.00015 -0.92574 D41 -3.02585 0.00000 -0.00003 0.00017 0.00014 -3.02571 D42 -3.07366 0.00000 -0.00004 0.00017 0.00014 -3.07352 D43 1.12490 -0.00000 -0.00004 0.00019 0.00015 1.12504 D44 -0.97506 -0.00000 -0.00003 0.00016 0.00013 -0.97493 D45 -0.96779 0.00000 -0.00001 0.00018 0.00017 -0.96762 D46 -3.05242 -0.00000 -0.00001 0.00019 0.00018 -3.05224 D47 1.13081 -0.00000 -0.00000 0.00017 0.00017 1.13098 D48 -3.09663 0.00000 -0.00000 0.00015 0.00015 -3.09648 D49 0.05072 0.00000 -0.00007 0.00016 0.00010 0.05081 D50 1.12653 0.00000 -0.00000 0.00015 0.00015 1.12668 D51 -2.00930 0.00000 -0.00007 0.00016 0.00009 -2.00921 D52 -0.98598 0.00000 -0.00003 0.00013 0.00010 -0.98588 D53 2.16137 0.00000 -0.00009 0.00014 0.00004 2.16141 D54 1.12679 0.00000 0.00005 0.00015 0.00019 1.12698 D55 -0.97604 0.00000 0.00007 0.00014 0.00021 -0.97582 D56 -3.06468 0.00000 0.00006 0.00016 0.00021 -3.06447 D57 -1.07179 0.00000 -0.00000 0.00015 0.00014 -1.07165 D58 3.10857 0.00000 0.00002 0.00014 0.00017 3.10873 D59 1.01992 0.00000 0.00001 0.00016 0.00017 1.02008 D60 -3.11824 0.00000 0.00006 0.00014 0.00020 -3.11804 D61 1.06211 0.00000 0.00008 0.00014 0.00023 1.06234 D62 -1.02653 0.00000 0.00007 0.00015 0.00023 -1.02631 D63 1.93452 -0.00000 0.00026 -0.00014 0.00013 1.93465 D64 -1.23831 -0.00000 0.00032 -0.00023 0.00009 -1.23822 D65 -2.16725 -0.00000 0.00028 -0.00013 0.00015 -2.16710 D66 0.94310 -0.00000 0.00034 -0.00023 0.00011 0.94321 D67 -0.10356 0.00000 0.00024 -0.00012 0.00012 -0.10344 D68 3.00678 -0.00000 0.00030 -0.00021 0.00009 3.00687 D69 -0.00041 0.00000 -0.00002 -0.00002 -0.00003 -0.00044 D70 -3.14106 -0.00000 -0.00005 0.00001 -0.00004 -3.14111 D71 3.13566 0.00000 0.00005 -0.00003 0.00002 3.13568 D72 -0.00500 0.00000 0.00001 -0.00000 0.00001 -0.00499 D73 3.14045 0.00000 0.00004 -0.00000 0.00004 3.14049 D74 0.00733 0.00000 0.00005 -0.00000 0.00005 0.00738 D75 0.00424 -0.00000 -0.00002 0.00001 -0.00001 0.00423 D76 -3.12888 0.00000 -0.00001 0.00001 -0.00000 -3.12889 D77 -3.13853 -0.00000 -0.00003 0.00002 -0.00001 -3.13854 D78 0.00312 -0.00000 -0.00003 0.00001 -0.00002 0.00310 D79 0.00215 -0.00000 0.00000 -0.00001 -0.00000 0.00214 D80 -3.13939 -0.00000 0.00000 -0.00001 -0.00001 -3.13940 D81 -0.00077 0.00000 0.00002 -0.00001 0.00001 -0.00076 D82 -3.14108 0.00000 -0.00000 0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 0.00001 -0.00001 0.00000 3.13218 D84 -0.00813 -0.00000 -0.00001 0.00000 -0.00001 -0.00814 D85 0.00124 -0.00000 -0.00005 -0.00007 -0.00012 0.00112 D86 -3.13626 -0.00000 -0.00026 -0.00009 -0.00035 -3.13661 D87 3.13917 -0.00000 0.00007 -0.00000 0.00007 3.13924 D88 0.00167 -0.00000 -0.00014 -0.00002 -0.00016 0.00151 D89 -3.05566 -0.00000 -0.00201 -0.00005 -0.00206 -3.05772 D90 0.08650 -0.00000 -0.00198 -0.00007 -0.00205 0.08445 D91 0.08975 -0.00000 -0.00213 -0.00012 -0.00226 0.08749 D92 -3.05128 -0.00000 -0.00210 -0.00014 -0.00225 -3.05353 D93 -3.14150 -0.00000 0.00001 -0.00001 0.00000 -3.14150 D94 0.00170 0.00000 -0.00001 0.00001 0.00000 0.00170 D95 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00004 D96 -3.13995 0.00000 -0.00001 0.00002 0.00001 -3.13994 D97 3.14086 0.00000 -0.00003 0.00002 -0.00000 3.14086 D98 -0.00235 0.00000 -0.00000 -0.00000 -0.00001 -0.00236 D99 -0.00199 0.00000 -0.00001 0.00001 0.00000 -0.00199 D100 3.13798 -0.00000 0.00001 -0.00001 0.00000 3.13798 D101 -3.13708 -0.00000 -0.00009 -0.00002 -0.00011 -3.13719 D102 0.01110 -0.00000 -0.00024 -0.00003 -0.00026 0.01084 D103 0.00396 -0.00000 -0.00012 0.00000 -0.00012 0.00384 D104 -3.13105 -0.00000 -0.00027 -0.00001 -0.00028 -3.13133 D105 3.13790 0.00000 0.00007 0.00002 0.00008 3.13798 D106 -0.00175 0.00000 0.00006 0.00001 0.00007 -0.00169 D107 -0.00315 -0.00000 0.00010 -0.00000 0.00010 -0.00305 D108 3.14038 -0.00000 0.00009 -0.00001 0.00008 3.14046 D109 -0.00207 -0.00000 0.00007 0.00000 0.00007 -0.00200 D110 -3.14052 -0.00000 -0.00001 -0.00000 -0.00002 -3.14054 D111 3.13305 0.00000 0.00020 0.00001 0.00022 3.13327 D112 -0.00540 0.00000 0.00013 0.00001 0.00013 -0.00527 D113 0.00046 0.00000 -0.00002 0.00000 -0.00002 0.00045 D114 -3.13996 -0.00000 -0.00004 -0.00000 -0.00004 -3.14000 D115 3.14009 0.00000 -0.00000 0.00000 -0.00000 3.14009 D116 -0.00034 0.00000 -0.00002 0.00000 -0.00002 -0.00036 D117 -0.00069 0.00000 0.00002 -0.00000 0.00002 -0.00067 D118 -3.14110 0.00000 -0.00003 -0.00000 -0.00003 -3.14113 D119 3.13777 0.00000 0.00010 0.00000 0.00010 3.13787 D120 -0.00264 0.00000 0.00005 0.00000 0.00006 -0.00258 D121 0.00148 -0.00000 -0.00005 0.00000 -0.00004 0.00144 D122 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D123 -3.14127 0.00000 -0.00003 0.00000 -0.00002 -3.14129 D124 -0.00086 -0.00000 0.00002 0.00000 0.00002 -0.00084 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007311 0.000006 NO RMS Displacement 0.001152 0.000004 NO Predicted change in Energy=-1.970704D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749370 -1.718000 2.571149 2 9 0 -3.568925 -1.119791 1.742341 3 9 0 -7.012027 -1.113317 -1.425892 4 8 0 -0.871509 0.272305 -1.265895 5 7 0 -2.119937 2.042630 0.711934 6 7 0 1.547258 -1.021964 0.237699 7 7 0 -1.811190 2.736668 -0.405654 8 7 0 -3.471669 3.765621 0.720017 9 7 0 8.645558 0.963086 -1.665089 10 6 0 -1.558816 -0.215954 -0.141474 11 6 0 -0.888560 -1.567748 0.263246 12 6 0 -1.430021 0.804214 1.014615 13 6 0 -3.037139 -0.461775 -0.474166 14 6 0 -0.806499 -2.525458 -0.928614 15 6 0 0.475980 -1.387841 0.873904 16 6 0 -3.968797 -0.897599 0.469422 17 6 0 -3.518417 -0.259755 -1.770055 18 6 0 2.649528 -0.972808 1.062124 19 6 0 -5.304962 -1.123589 0.181941 20 6 0 -4.850957 -0.473157 -2.110094 21 6 0 -3.111129 2.667904 1.366511 22 6 0 2.402352 -1.318950 2.368316 23 6 0 -5.723555 -0.901963 -1.121864 24 6 0 3.944456 -0.566069 0.497013 25 6 0 -2.652086 3.757887 -0.356978 26 6 0 5.123753 -0.590546 1.257569 27 6 0 4.011871 -0.139841 -0.838005 28 6 0 6.332806 -0.198272 0.707502 29 6 0 5.216090 0.254154 -1.399595 30 6 0 6.386449 0.228088 -0.628173 31 6 0 7.631632 0.633149 -1.200046 32 1 0 -1.531384 -2.011289 1.029739 33 1 0 -0.370783 1.027102 1.166325 34 1 0 -1.849951 0.411825 1.940647 35 1 0 -0.150783 -2.116223 -1.698474 36 1 0 -1.797358 -2.689801 -1.359706 37 1 0 -0.407286 -3.490635 -0.606097 38 1 0 -1.062746 1.228668 -1.328195 39 1 0 -2.813225 0.067236 -2.525758 40 1 0 -5.990663 -1.460174 0.950266 41 1 0 -5.211262 -0.312964 -3.119984 42 1 0 -3.526016 2.298428 2.294012 43 1 0 3.085506 -1.357261 3.204734 44 1 0 -2.664926 4.519136 -1.124997 45 1 0 5.104519 -0.924386 2.289714 46 1 0 3.101777 -0.121492 -1.426875 47 1 0 7.238386 -0.222102 1.304215 48 1 0 5.256881 0.583439 -2.432495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437617 0.000000 3 F 8.751072 4.678963 0.000000 4 O 4.616435 4.273578 6.296944 0.000000 5 N 5.082513 3.627977 6.201842 2.933331 0.000000 6 N 2.562436 5.333746 8.719934 3.128317 4.802599 7 N 5.938172 4.751399 6.550723 2.774185 1.351302 8 N 7.163376 4.992180 6.398679 4.786224 2.189964 9 N 9.353273 12.850780 15.796475 9.550451 11.077524 10 C 3.865513 2.899348 5.673843 1.405387 2.478783 11 C 2.834044 3.093986 6.368402 2.392564 3.840891 12 C 3.678873 2.967539 6.386845 2.407403 1.449578 13 C 5.018934 2.372485 4.138843 2.419847 2.918927 14 C 3.914213 4.091564 6.383573 2.818769 5.028314 15 C 1.750539 4.145756 7.838028 3.024989 4.305015 16 C 5.229858 1.352624 3.591657 3.738073 3.481672 17 C 6.259915 3.616510 3.612801 2.746522 3.662921 18 C 2.538320 6.257272 9.977756 4.400874 5.653610 19 C 6.535792 2.334242 2.345059 4.868290 4.522192 20 C 7.404548 4.111326 2.355453 4.135745 4.663850 21 C 5.965799 3.833726 6.108367 4.205277 1.342349 22 C 1.712522 6.007300 10.152281 5.143710 5.873238 23 C 7.496867 3.590759 1.340620 4.994196 5.001950 24 C 3.979644 7.635990 11.137395 5.196561 6.605178 25 C 7.080195 5.388829 6.624220 4.018192 2.089943 26 C 4.704453 8.722257 12.439912 6.561674 7.726732 27 C 4.975623 8.067648 11.082400 4.919386 6.690632 28 C 6.079269 9.998218 13.545229 7.484511 8.744743 29 C 6.293472 9.430588 12.304370 6.089095 7.840568 30 C 6.767538 10.322092 13.489065 7.286055 8.800400 31 C 8.192396 11.712512 14.749166 8.511050 10.036703 32 H 2.768358 2.335410 6.072390 3.304568 4.108729 33 H 3.280832 3.894747 7.443594 2.595407 2.072995 34 H 3.419087 2.310854 6.348753 3.355403 2.059649 35 H 4.381614 4.951341 6.939509 2.532121 5.194583 36 H 4.783497 3.902061 5.448161 3.104846 5.176066 37 H 3.817719 4.596958 7.067270 3.848448 5.940320 38 H 5.212629 4.606993 6.394402 0.977283 2.437686 39 H 6.469746 4.494084 4.498150 2.323697 3.855578 40 H 6.936986 2.570615 2.609525 5.841112 5.225798 41 H 8.360159 5.195233 2.598704 4.755380 5.457903 42 H 5.872599 3.462717 6.134327 4.881037 2.132009 43 H 2.447263 6.817363 11.111363 6.188698 6.698504 44 H 8.013786 6.390332 7.121260 4.612133 3.131199 45 H 4.435804 8.692896 12.674861 7.056015 7.967769 46 H 4.905798 7.452436 10.162320 3.995998 6.043528 47 H 6.778655 10.853376 14.536918 8.521755 9.646658 48 H 7.116933 9.910858 12.426517 6.246193 8.150713 6 7 8 9 10 6 N 0.000000 7 N 5.081377 0.000000 8 N 6.952930 2.254567 0.000000 9 N 7.612285 10.680606 12.663732 0.000000 10 C 3.231272 2.975141 4.500458 10.384642 0.000000 11 C 2.496346 4.452715 5.943562 10.051020 1.562174 12 C 3.578088 2.428340 3.609023 10.427049 1.547215 13 C 4.673036 3.426030 4.414269 11.829368 1.535106 14 C 3.026707 5.382644 7.028427 10.102164 2.553307 15 C 1.298560 4.886716 6.493519 8.872167 2.558263 16 C 5.522320 4.316123 4.696334 12.928272 2.577952 17 C 5.502100 3.708742 4.733530 12.225737 2.548378 18 C 1.377349 5.984362 7.748471 6.865694 4.442031 19 C 6.853200 5.239589 5.249273 14.226128 3.868075 20 C 6.837432 4.737962 5.280077 13.580013 3.844452 21 C 6.048959 2.198895 1.323982 12.260371 3.605597 22 C 2.314932 6.472780 7.941906 7.775196 4.817312 23 C 7.397806 5.390659 5.499988 14.499825 4.333223 24 C 2.453904 6.697040 8.591402 5.395679 5.551239 25 C 6.390235 1.323769 1.353401 11.711482 4.127117 26 C 3.744005 7.869568 9.651241 4.833095 6.837717 27 C 2.830123 6.509168 8.583906 4.834416 5.614579 28 C 4.878591 8.727981 10.575459 3.510949 7.937177 29 C 4.215393 7.518874 9.607306 3.512025 6.906752 30 C 5.072488 8.575766 10.560030 2.592102 7.972533 31 C 6.467312 9.706840 11.695398 1.163258 9.290097 32 H 3.329284 4.968072 6.101911 10.939797 2.143763 33 H 2.956332 2.732856 4.161030 9.450683 2.160312 34 H 4.061626 3.303260 3.920186 11.111297 2.194104 35 H 2.798128 5.289507 7.174502 9.319811 2.831577 36 H 4.064461 5.509716 6.985775 11.067580 2.767835 37 H 3.259842 6.386738 7.987632 10.144510 3.502203 38 H 3.785431 1.919717 4.053914 9.717778 1.934251 39 H 5.276066 3.553137 4.964540 11.525927 2.708976 40 H 7.584196 6.076183 5.805798 15.064237 4.730882 41 H 7.579863 5.313035 5.865719 13.991301 4.713947 42 H 6.402463 3.228139 2.152457 12.868754 4.015419 43 H 3.358858 7.332993 8.684140 7.746829 5.836901 44 H 7.092476 2.103214 2.150045 11.868623 4.961036 45 H 4.107845 8.276192 9.900057 5.634002 7.128295 46 H 2.449120 5.774878 7.932779 5.653898 4.835526 47 H 5.845183 9.673302 11.443273 3.493074 8.915201 48 H 4.844436 7.661730 9.810820 3.495164 7.234745 11 12 13 14 15 11 C 0.000000 12 C 2.546358 0.000000 13 C 2.526529 2.530222 0.000000 14 C 1.531167 3.905334 3.072632 0.000000 15 C 1.505735 2.908220 3.875165 2.487568 0.000000 16 C 3.159030 3.104639 1.395810 3.821590 4.489987 17 C 3.572298 3.639755 1.397057 3.632620 4.921210 18 C 3.675626 4.450032 5.912658 4.279940 2.220808 19 C 4.439425 4.407373 2.451834 4.840943 5.828202 20 C 4.746732 4.806068 2.442606 4.686734 6.173909 21 C 4.908947 2.534422 3.631591 6.127799 5.436827 22 C 3.914501 4.585566 6.196976 4.756273 2.439041 23 C 5.073360 5.090188 2.798233 5.181748 6.530958 24 C 4.941260 5.570511 7.049592 5.333216 3.584366 25 C 5.644209 3.478347 4.238814 6.573689 6.146413 26 C 6.171832 6.704949 8.343600 6.609930 4.731244 27 C 5.221675 5.825601 7.065732 5.377366 4.121972 28 C 7.363488 7.833312 9.447838 7.685203 5.978727 29 C 6.584157 7.092375 8.335753 6.649786 5.507594 30 C 7.546218 8.007988 9.450060 7.707839 6.308811 31 C 8.920698 9.329928 10.749347 9.014019 7.719393 32 H 1.094287 2.817367 2.632493 2.150576 2.107720 33 H 2.795870 1.093014 3.466615 4.147203 2.575746 34 H 2.767066 1.089883 2.829119 4.236635 3.128369 35 H 2.166445 4.186437 3.545022 1.090927 2.745998 36 H 2.172301 4.240339 2.699137 1.093001 3.442700 37 H 2.164457 4.703022 4.013418 1.093140 2.718879 38 H 3.222261 2.409110 2.735907 3.784017 3.750072 39 H 3.762454 3.871774 2.130498 3.646900 4.949124 40 H 5.149275 5.092254 3.427697 5.616099 6.467499 41 H 5.630852 5.713211 3.427727 5.394365 7.032157 42 H 5.101716 2.874496 3.939611 6.407103 5.623279 43 H 4.948723 5.464300 7.198819 5.796288 3.499047 44 H 6.490983 4.461342 5.037023 7.288252 6.982355 45 H 6.359047 6.878528 8.610438 6.918179 4.862374 46 H 4.568474 5.230201 6.221715 4.615402 3.713763 47 H 8.303109 8.733754 10.431035 8.660897 6.875626 48 H 7.047061 7.526352 8.585936 6.977928 6.138015 16 17 18 19 20 16 C 0.000000 17 C 2.371697 0.000000 18 C 6.645237 6.824458 0.000000 19 C 1.385299 2.783566 8.004459 0.000000 20 C 2.759032 1.391701 8.159038 2.425408 0.000000 21 C 3.775337 4.309886 6.821481 4.537789 4.998005 22 C 6.661446 7.300925 1.373698 8.013806 8.566330 23 C 2.368836 2.386466 8.653516 1.387172 1.386326 24 C 7.920243 7.805633 1.470247 9.271560 9.174145 25 C 4.908178 4.346121 7.245719 5.581845 5.080373 26 C 9.131808 9.163135 2.511198 10.497581 10.528522 27 C 8.122476 7.588697 2.481996 9.423981 8.959856 28 C 10.328057 10.158182 3.780503 11.686320 11.536506 29 C 9.443617 8.757451 3.762013 10.728092 10.118263 30 C 10.473920 9.982397 4.273620 11.797135 11.356369 31 C 11.819487 11.200258 5.702445 13.128270 12.564519 32 H 2.737744 3.854221 4.308076 3.968206 4.821200 33 H 4.139546 4.492875 3.623918 5.471800 5.749579 34 H 2.892853 4.123604 4.788979 4.169849 5.118372 35 H 4.556539 3.846109 4.095125 5.575557 4.996072 36 H 3.357506 3.005920 5.346786 4.139200 3.847214 37 H 4.534857 4.633844 4.297270 5.496465 5.577937 38 H 4.024620 2.905333 4.933670 5.080356 4.225886 39 H 3.352217 1.084115 6.617875 3.867616 2.148757 40 H 2.153055 3.866931 8.654649 1.083420 3.411589 41 H 3.843092 2.165841 8.928463 3.401264 1.084140 42 H 3.706720 4.802188 7.096188 4.397238 5.369666 43 H 7.580001 8.340554 2.220058 8.921426 9.592523 44 H 5.795107 4.897178 7.949111 6.365393 5.538244 45 H 9.254147 9.553978 2.745233 10.622602 10.893734 46 H 7.361474 6.630525 2.669154 8.617758 7.989771 47 H 11.258513 11.187553 4.656155 12.625678 12.564742 48 H 9.784055 8.840569 4.629531 11.013707 10.168025 21 22 23 24 25 21 C 0.000000 22 C 6.877288 0.000000 23 C 5.075503 8.853564 0.000000 24 C 7.809987 2.539034 9.808365 0.000000 25 C 2.090263 7.664779 5.633221 7.933490 0.000000 26 C 8.856786 3.028260 11.109581 1.403491 9.054242 27 C 7.967462 3.776419 9.769336 1.403028 7.735114 28 C 9.891267 4.411654 12.214647 2.425653 9.874846 29 C 9.100556 4.958723 11.004071 2.426302 8.675909 30 C 10.006770 5.219703 12.172631 2.803579 9.707117 31 C 11.230956 6.624898 13.443352 4.232423 10.780984 32 H 4.950137 4.212529 4.840898 5.688347 6.038406 33 H 3.200281 3.826097 6.132639 4.648383 3.870656 34 H 2.647658 4.610917 5.109777 6.051075 4.137467 35 H 6.406688 4.867538 5.732599 4.898380 6.523902 36 H 6.153313 5.780566 4.320643 6.397349 6.580935 37 H 7.009247 4.632214 5.935482 5.357947 7.592250 38 H 3.678140 5.671107 5.128869 5.623570 3.141053 39 H 4.690627 7.285308 3.373468 7.429972 4.283746 40 H 5.050347 8.513137 2.162561 9.985563 6.331126 41 H 5.781416 9.439309 2.145192 9.847534 5.545757 42 H 1.081158 6.945249 5.171063 8.200153 3.149845 43 H 7.614414 1.080631 9.824780 2.948819 8.471747 44 H 3.135884 8.483147 6.224431 8.495537 1.081442 45 H 9.014085 2.731953 11.352822 2.165159 9.438940 46 H 7.360974 4.040616 8.865024 2.146882 7.021481 47 H 10.745625 5.071746 13.204544 3.408791 10.789870 48 H 9.423430 5.900441 11.157695 3.409669 8.771354 26 27 28 29 30 26 C 0.000000 27 C 2.414715 0.000000 28 C 1.385013 2.789041 0.000000 29 C 2.789725 1.385915 2.427262 0.000000 30 C 2.412588 2.412058 1.403099 1.401967 0.000000 31 C 3.718435 3.719041 2.452947 2.453223 1.428844 32 H 6.808911 6.141536 8.076903 7.520792 8.393781 33 H 5.728442 4.958503 6.830093 6.196334 7.036962 34 H 7.078410 6.510468 8.297613 7.817354 8.629651 35 H 6.235914 4.687663 7.176642 5.874636 7.026859 36 H 7.691475 6.365658 8.751036 7.606373 8.719169 37 H 6.517374 5.550725 7.615382 6.802606 7.744948 38 H 6.947553 5.278716 7.802206 6.354413 7.548622 39 H 8.817135 7.033727 9.704347 8.110061 9.394717 40 H 11.152620 10.246554 12.390287 11.578087 12.591052 41 H 11.227314 9.502820 12.162579 10.583527 11.874711 42 H 9.178175 8.519062 10.293051 9.708049 10.539565 43 H 2.921259 4.322499 4.257274 5.323147 5.301012 44 H 9.615040 8.146658 10.323331 8.965260 10.029322 45 H 1.084962 3.404706 2.130569 3.874585 3.389042 46 H 3.393323 1.084147 3.873113 2.147597 3.398411 47 H 2.146997 3.873793 1.084762 3.409851 2.159303 48 H 3.874601 2.148391 3.410024 1.084884 2.158188 31 32 33 34 35 31 C 0.000000 32 H 9.794175 0.000000 33 H 8.354255 3.255375 0.000000 34 H 9.990664 2.608202 1.779347 0.000000 35 H 8.268825 3.059448 4.258634 4.745672 0.000000 36 H 9.998667 2.498113 4.715010 4.529369 1.776222 37 H 9.054423 2.475484 4.853118 4.878153 1.774285 38 H 8.715692 4.034451 2.596550 3.460094 3.486700 39 H 10.543852 4.313345 4.529717 4.582075 3.541255 40 H 13.948935 4.493908 6.149494 4.650885 6.445962 41 H 13.020032 5.800518 6.602913 6.118310 5.557057 42 H 11.809941 4.914326 3.583775 2.548202 6.842609 43 H 6.635592 5.145292 4.667573 5.393173 5.923770 44 H 11.005709 6.969523 4.765243 5.189640 7.118833 45 H 4.581555 6.841353 5.920241 7.090272 6.704053 46 H 4.597882 5.574269 4.483596 6.012008 3.825163 47 H 2.675335 8.954630 7.712261 9.132621 8.197784 48 H 2.675975 8.049859 6.694695 8.346309 6.088497 36 37 38 39 40 36 H 0.000000 37 H 1.772445 0.000000 38 H 3.986859 4.819011 0.000000 39 H 3.161158 4.704475 2.418110 0.000000 40 H 4.942850 6.141590 6.058516 4.950944 0.000000 41 H 4.516932 6.284537 4.774654 2.499648 4.300057 42 H 6.420308 7.186818 4.509154 5.358776 4.691187 43 H 6.815581 5.592255 6.666519 8.346422 9.352543 44 H 7.264746 8.338022 3.665440 4.669426 7.149783 45 H 8.004428 6.734342 7.467267 9.320020 11.188577 46 H 5.531930 4.933389 4.379032 6.019170 9.492910 47 H 9.738104 8.531641 8.828539 10.760450 13.291570 48 H 7.850304 7.212254 6.447751 8.087136 11.921689 41 42 43 44 45 41 H 0.000000 42 H 6.242658 0.000000 43 H 10.484702 7.609580 0.000000 44 H 5.814894 4.166850 9.292259 0.000000 45 H 11.664220 9.212637 2.258552 10.082483 0.000000 46 H 8.485865 7.976757 4.793662 7.408199 4.297517 47 H 13.212703 11.099780 4.706056 11.245264 2.453120 48 H 10.528923 10.120293 6.345040 8.941716 4.959436 46 47 48 46 H 0.000000 47 H 4.957873 0.000000 48 H 2.480458 4.305607 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): 0.2739631 0.0624982 0.0595332 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1662560680 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000001 -0.000045 0.000044 Rot= 1.000000 -0.000041 -0.000004 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3492 3062. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3381 2497. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1794.20700225 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0073 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 -0.000000483 -0.000004228 -0.000002597 2 9 0.000000346 -0.000001765 -0.000003202 3 9 0.000011211 0.000002194 0.000004522 4 8 0.000014838 -0.000003917 0.000000873 5 7 0.000021181 -0.000009321 0.000001003 6 7 0.000007597 0.000005931 -0.000011795 7 7 0.000002272 -0.000001456 0.000003522 8 7 -0.000004661 0.000001882 0.000006805 9 7 0.000007871 0.000006345 -0.000005901 10 6 -0.000009080 0.000007969 -0.000002525 11 6 -0.000002134 -0.000009969 -0.000003052 12 6 -0.000003509 0.000003040 0.000012822 13 6 0.000002845 0.000001636 -0.000005478 14 6 0.000002405 -0.000001561 -0.000007456 15 6 -0.000004104 -0.000003769 0.000012207 16 6 -0.000015213 -0.000003551 0.000003593 17 6 -0.000001283 -0.000000626 -0.000000125 18 6 -0.000010351 -0.000010277 -0.000005469 19 6 0.000021765 -0.000000380 0.000016555 20 6 0.000000793 0.000002352 0.000003420 21 6 -0.000012464 0.000003179 -0.000001490 22 6 0.000004870 0.000003046 0.000000707 23 6 -0.000018402 0.000002456 -0.000017619 24 6 0.000004240 0.000001364 0.000002557 25 6 -0.000007317 0.000001603 0.000013814 26 6 0.000002884 -0.000003701 0.000006005 27 6 0.000000826 0.000004867 -0.000015059 28 6 0.000006058 -0.000002573 0.000008268 29 6 -0.000005242 0.000001678 -0.000002905 30 6 0.000002188 0.000004849 -0.000009368 31 6 -0.000015125 -0.000007032 0.000010605 32 1 -0.000000177 0.000003598 -0.000004197 33 1 0.000001130 -0.000005431 -0.000001068 34 1 0.000002564 0.000002245 -0.000001350 35 1 0.000000578 0.000002349 -0.000002860 36 1 0.000002411 0.000003401 -0.000000148 37 1 -0.000002092 0.000003070 -0.000001769 38 1 -0.000010053 -0.000000729 0.000001559 39 1 0.000000097 0.000002960 0.000001218 40 1 -0.000004251 -0.000001571 -0.000002348 41 1 -0.000002126 0.000003265 -0.000000779 42 1 0.000004424 -0.000000879 0.000002203 43 1 0.000000109 -0.000004235 -0.000002121 44 1 0.000001747 -0.000000642 0.000005321 45 1 0.000000280 -0.000000334 -0.000005629 46 1 0.000001520 0.000001082 0.000001833 47 1 0.000000188 -0.000001271 -0.000002036 48 1 -0.000001174 0.000002855 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021765 RMS 0.000006421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012970 RMS 0.000003269 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= -2.67D-08 DEPred=-1.97D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 4.54D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00263 0.00336 0.00421 0.00624 Eigenvalues --- 0.00748 0.00976 0.01295 0.01375 0.01495 Eigenvalues --- 0.01780 0.01806 0.01878 0.01997 0.02049 Eigenvalues --- 0.02062 0.02124 0.02131 0.02162 0.02164 Eigenvalues --- 0.02171 0.02172 0.02186 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02270 0.02280 Eigenvalues --- 0.02453 0.02467 0.02505 0.02902 0.03370 Eigenvalues --- 0.03882 0.04848 0.04984 0.05392 0.05605 Eigenvalues --- 0.05685 0.05749 0.05926 0.06130 0.06634 Eigenvalues --- 0.06872 0.08199 0.08602 0.09341 0.12697 Eigenvalues --- 0.14659 0.15742 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16067 0.16133 0.16240 0.16437 0.17163 Eigenvalues --- 0.17820 0.18933 0.20338 0.21987 0.22237 Eigenvalues --- 0.22640 0.22960 0.23463 0.23969 0.24037 Eigenvalues --- 0.24401 0.24663 0.24863 0.24973 0.25011 Eigenvalues --- 0.25158 0.25476 0.25855 0.26101 0.26606 Eigenvalues --- 0.27040 0.27771 0.28491 0.29323 0.30886 Eigenvalues --- 0.31854 0.33010 0.33590 0.34195 0.34441 Eigenvalues --- 0.34492 0.34498 0.34610 0.34809 0.35161 Eigenvalues --- 0.35398 0.35402 0.35479 0.35490 0.35538 Eigenvalues --- 0.35610 0.35673 0.35777 0.35909 0.36042 Eigenvalues --- 0.37319 0.41203 0.41537 0.41817 0.42378 Eigenvalues --- 0.42820 0.43475 0.44893 0.45440 0.46311 Eigenvalues --- 0.46437 0.46662 0.47334 0.47515 0.47591 Eigenvalues --- 0.48159 0.48663 0.48968 0.50671 0.52667 Eigenvalues --- 0.53216 0.53566 0.55820 0.57327 0.62147 Eigenvalues --- 0.63389 0.69683 1.28259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.23133261D-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: 1.76118 -0.76118 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097772 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30804 -0.00000 -0.00007 0.00001 -0.00006 3.30798 R2 3.23620 0.00000 0.00002 -0.00000 0.00001 3.23621 R3 2.55609 -0.00000 -0.00001 -0.00000 -0.00001 2.55607 R4 2.53341 -0.00001 0.00001 -0.00002 -0.00001 2.53340 R5 2.65580 -0.00000 0.00003 -0.00002 0.00002 2.65582 R6 1.84680 -0.00000 0.00001 -0.00000 0.00000 1.84680 R7 2.55359 -0.00000 0.00002 -0.00000 0.00002 2.55361 R8 2.73931 -0.00000 -0.00001 0.00000 -0.00001 2.73930 R9 2.53667 0.00001 -0.00000 0.00001 0.00000 2.53667 R10 2.45392 0.00001 0.00001 0.00001 0.00002 2.45394 R11 2.60281 -0.00000 -0.00002 0.00000 -0.00002 2.60280 R12 2.50156 0.00001 0.00001 0.00000 0.00001 2.50157 R13 2.50196 -0.00000 -0.00001 0.00000 -0.00000 2.50196 R14 2.55756 -0.00000 -0.00002 0.00000 -0.00002 2.55754 R15 2.19824 0.00001 -0.00001 0.00001 0.00000 2.19824 R16 2.95208 0.00000 -0.00001 0.00000 -0.00001 2.95208 R17 2.92381 0.00001 -0.00000 0.00002 0.00002 2.92383 R18 2.90093 0.00000 0.00001 0.00000 0.00001 2.90094 R19 2.89349 -0.00000 0.00001 -0.00001 0.00001 2.89349 R20 2.84543 0.00000 0.00001 0.00000 0.00001 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06550 -0.00000 -0.00000 0.00000 -0.00000 2.06550 R23 2.05958 -0.00000 0.00000 -0.00001 -0.00000 2.05958 R24 2.63770 0.00001 0.00003 0.00000 0.00003 2.63773 R25 2.64006 0.00000 -0.00002 0.00000 -0.00002 2.64004 R26 2.06155 0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06547 -0.00000 0.00000 -0.00001 -0.00001 2.06547 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61784 -0.00001 -0.00001 -0.00001 -0.00002 2.61781 R30 2.62993 0.00000 0.00002 -0.00000 0.00002 2.62995 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59591 0.00000 0.00001 -0.00000 0.00001 2.59592 R33 2.77836 0.00001 0.00002 0.00000 0.00002 2.77839 R34 2.62137 0.00001 0.00001 0.00001 0.00003 2.62140 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61978 -0.00000 -0.00002 0.00000 -0.00002 2.61976 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04309 R39 2.04210 -0.00000 -0.00001 -0.00000 -0.00001 2.04209 R40 2.65221 0.00000 0.00001 0.00000 0.00001 2.65222 R41 2.65134 0.00001 0.00001 0.00001 0.00001 2.65135 R42 2.04363 -0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61730 -0.00000 -0.00002 0.00000 -0.00001 2.61728 R44 2.05028 -0.00000 0.00001 -0.00001 -0.00000 2.05028 R45 2.61900 -0.00000 -0.00000 -0.00000 -0.00001 2.61899 R46 2.04874 -0.00000 -0.00001 -0.00000 -0.00001 2.04873 R47 2.65147 0.00001 0.00001 0.00000 0.00002 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04991 R49 2.64933 0.00000 -0.00001 0.00001 -0.00000 2.64933 R50 2.05013 0.00000 0.00001 -0.00000 0.00001 2.05014 R51 2.70012 -0.00001 -0.00000 -0.00001 -0.00001 2.70011 A1 1.56276 -0.00000 0.00001 -0.00000 0.00001 1.56277 A2 1.87055 -0.00001 -0.00000 -0.00007 -0.00007 1.87049 A3 2.09756 0.00001 -0.00001 0.00004 0.00003 2.09759 A4 1.91003 -0.00000 0.00000 -0.00002 -0.00001 1.91002 A5 2.27518 -0.00000 0.00000 -0.00002 -0.00002 2.27516 A6 1.95737 -0.00001 0.00000 -0.00001 -0.00001 1.95736 A7 1.79330 -0.00000 -0.00001 0.00002 0.00001 1.79331 A8 1.79151 -0.00001 0.00001 0.00000 0.00001 1.79152 A9 1.87348 -0.00000 -0.00000 -0.00003 -0.00003 1.87345 A10 1.90503 0.00000 -0.00003 -0.00000 -0.00003 1.90500 A11 1.93179 -0.00000 0.00000 0.00001 0.00001 1.93179 A12 1.91906 -0.00000 0.00003 -0.00002 0.00000 1.91906 A13 1.90791 0.00000 0.00001 0.00000 0.00001 1.90792 A14 1.92590 0.00000 -0.00001 0.00004 0.00003 1.92593 A15 1.94182 0.00000 -0.00001 0.00002 0.00001 1.94183 A16 1.97197 -0.00000 0.00002 -0.00002 -0.00000 1.97197 A17 1.85476 -0.00000 0.00001 -0.00003 -0.00001 1.85475 A18 1.91968 -0.00000 0.00002 -0.00002 0.00000 1.91968 A19 1.89990 0.00000 -0.00001 0.00002 0.00002 1.89992 A20 1.87204 0.00000 -0.00004 0.00003 -0.00001 1.87203 A21 1.94730 0.00001 -0.00001 0.00002 0.00002 1.94731 A22 1.89231 0.00000 0.00001 0.00002 0.00002 1.89233 A23 1.87719 -0.00000 -0.00001 -0.00001 -0.00002 1.87717 A24 1.89530 -0.00000 -0.00002 -0.00002 -0.00004 1.89526 A25 1.94487 0.00000 0.00002 0.00000 0.00002 1.94489 A26 1.90591 0.00000 0.00001 -0.00001 0.00000 1.90591 A27 2.14870 -0.00000 -0.00004 0.00001 -0.00003 2.14867 A28 2.10554 0.00000 0.00002 -0.00000 0.00002 2.10556 A29 2.02893 -0.00000 0.00002 -0.00001 0.00001 2.02894 A30 1.92505 0.00000 -0.00002 0.00001 -0.00001 1.92505 A31 1.93101 -0.00000 -0.00001 -0.00000 -0.00002 1.93099 A32 1.92003 -0.00000 0.00000 -0.00001 -0.00001 1.92002 A33 1.89965 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89643 0.00000 0.00002 0.00000 0.00002 1.89645 A35 1.89091 0.00000 0.00000 0.00000 0.00001 1.89092 A36 1.98157 0.00000 0.00001 0.00000 0.00001 1.98158 A37 2.10854 0.00001 -0.00001 0.00002 0.00001 2.10856 A38 2.19270 -0.00001 0.00000 -0.00002 -0.00002 2.19268 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04164 0.00000 0.00002 -0.00000 0.00002 2.04166 A41 2.15849 0.00000 -0.00002 0.00000 -0.00002 2.15847 A42 2.13449 0.00000 -0.00001 0.00000 -0.00000 2.13449 A43 2.05570 -0.00000 -0.00001 0.00000 -0.00001 2.05569 A44 2.09296 0.00000 0.00002 -0.00001 0.00001 2.09297 A45 2.00001 0.00000 -0.00000 0.00000 0.00000 2.00001 A46 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 A47 2.20640 -0.00001 0.00000 -0.00001 -0.00000 2.20640 A48 2.04884 0.00000 0.00000 0.00000 0.00001 2.04885 A49 2.11060 0.00000 0.00001 0.00002 0.00003 2.11063 A50 2.12374 -0.00001 -0.00001 -0.00002 -0.00003 2.12371 A51 2.06682 -0.00000 -0.00001 0.00000 -0.00001 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09502 -0.00000 0.00001 -0.00000 0.00000 2.09502 A54 1.92748 0.00001 -0.00000 0.00001 0.00000 1.92748 A55 2.14421 -0.00000 0.00003 -0.00002 0.00001 2.14422 A56 2.21147 -0.00000 -0.00003 0.00001 -0.00002 2.21146 A57 1.92305 0.00000 -0.00002 0.00000 -0.00002 1.92304 A58 2.10629 -0.00000 0.00000 -0.00001 -0.00001 2.10628 A59 2.25384 0.00000 0.00002 0.00001 0.00002 2.25386 A60 2.06916 -0.00000 -0.00002 0.00000 -0.00002 2.06914 A61 2.08524 0.00000 0.00001 0.00001 0.00001 2.08525 A62 2.12878 -0.00000 0.00001 -0.00001 0.00001 2.12879 A63 2.12580 -0.00000 0.00001 -0.00000 0.00001 2.12582 A64 2.08529 -0.00000 -0.00001 -0.00000 -0.00001 2.08528 A65 2.07209 0.00000 -0.00001 0.00001 -0.00000 2.07209 A66 2.00242 0.00001 0.00001 -0.00001 -0.00001 2.00241 A67 2.12288 -0.00001 -0.00001 -0.00000 -0.00001 2.12287 A68 2.15787 -0.00000 0.00001 0.00001 0.00002 2.15789 A69 2.10988 -0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10133 0.00000 0.00003 -0.00000 0.00003 2.10135 A71 2.07196 0.00000 -0.00003 0.00000 -0.00002 2.07194 A72 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A73 2.07332 -0.00000 -0.00000 -0.00001 -0.00001 2.07331 A74 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A75 2.09152 -0.00000 0.00001 -0.00001 0.00000 2.09152 A76 2.09910 0.00000 -0.00000 0.00001 0.00000 2.09910 A77 2.09256 0.00000 -0.00001 0.00000 -0.00001 2.09256 A78 2.09105 -0.00000 0.00001 -0.00001 0.00000 2.09106 A79 2.09989 0.00000 -0.00001 0.00000 -0.00001 2.09988 A80 2.09224 0.00000 0.00000 0.00000 0.00001 2.09225 A81 2.09155 0.00001 -0.00002 0.00001 -0.00000 2.09155 A82 2.09493 -0.00001 0.00001 -0.00001 -0.00000 2.09493 A83 2.09670 -0.00000 0.00001 -0.00000 0.00001 2.09671 A84 3.14115 0.00000 0.00002 0.00001 0.00003 3.14118 A85 3.14129 -0.00000 -0.00004 0.00001 -0.00003 3.14126 D1 0.00663 0.00000 -0.00000 0.00004 0.00004 0.00668 D2 3.12049 0.00000 -0.00003 0.00011 0.00008 3.12057 D3 -0.00411 -0.00000 0.00005 -0.00011 -0.00006 -0.00417 D4 3.13399 -0.00000 0.00021 -0.00003 0.00017 3.13417 D5 -2.79992 -0.00000 -0.00012 -0.00023 -0.00035 -2.80026 D6 -0.72058 -0.00001 -0.00010 -0.00027 -0.00038 -0.72096 D7 1.40235 -0.00000 -0.00013 -0.00022 -0.00035 1.40201 D8 3.11303 -0.00000 -0.00016 -0.00002 -0.00018 3.11285 D9 -0.00086 0.00000 0.00004 -0.00005 -0.00002 -0.00087 D10 -0.98395 0.00000 0.00003 -0.00002 0.00001 -0.98394 D11 1.10244 -0.00000 0.00000 -0.00002 -0.00001 1.10243 D12 -3.12186 -0.00000 0.00002 -0.00003 -0.00001 -3.12187 D13 2.12336 -0.00000 -0.00022 0.00003 -0.00019 2.12317 D14 -2.07344 -0.00000 -0.00024 0.00003 -0.00021 -2.07365 D15 -0.01455 -0.00000 -0.00023 0.00002 -0.00021 -0.01476 D16 -0.00417 -0.00000 -0.00004 0.00003 -0.00000 -0.00418 D17 -3.13896 0.00000 0.00003 0.00003 0.00006 -3.13890 D18 -3.11434 0.00000 0.00019 -0.00001 0.00018 -3.11416 D19 0.03406 0.00000 0.00026 -0.00001 0.00025 0.03431 D20 -0.00715 0.00000 -0.00005 0.00004 -0.00001 -0.00717 D21 -3.11944 -0.00000 -0.00002 -0.00003 -0.00005 -3.11950 D22 0.00394 -0.00000 0.00009 -0.00013 -0.00003 0.00391 D23 -3.13445 -0.00000 -0.00004 -0.00001 -0.00005 -3.13450 D24 0.00569 -0.00000 -0.00003 0.00006 0.00003 0.00572 D25 -3.14065 -0.00000 -0.00002 0.00000 -0.00001 -3.14067 D26 0.00709 0.00000 0.00002 0.00000 0.00002 0.00712 D27 3.14156 -0.00000 -0.00005 0.00000 -0.00005 3.14151 D28 -0.00811 0.00000 0.00000 -0.00004 -0.00003 -0.00814 D29 3.13834 0.00000 -0.00001 0.00002 0.00001 3.13835 D30 -0.91882 0.00000 0.00008 0.00003 0.00010 -0.91872 D31 1.25055 -0.00000 0.00011 -0.00000 0.00011 1.25066 D32 -2.98435 -0.00000 0.00008 0.00001 0.00009 -2.98427 D33 -2.98912 0.00000 0.00010 0.00006 0.00015 -2.98896 D34 -0.81974 -0.00000 0.00013 0.00003 0.00016 -0.81958 D35 1.22853 0.00000 0.00010 0.00004 0.00013 1.22867 D36 1.17736 -0.00000 0.00008 0.00002 0.00010 1.17746 D37 -2.93645 -0.00000 0.00011 -0.00001 0.00011 -2.93635 D38 -0.88818 -0.00000 0.00008 0.00000 0.00008 -0.88809 D39 1.15888 0.00000 0.00011 0.00005 0.00016 1.15904 D40 -0.92574 0.00000 0.00012 0.00003 0.00014 -0.92560 D41 -3.02571 0.00000 0.00011 0.00005 0.00016 -3.02556 D42 -3.07352 0.00000 0.00010 0.00000 0.00011 -3.07341 D43 1.12504 -0.00000 0.00011 -0.00002 0.00009 1.12514 D44 -0.97493 -0.00000 0.00010 0.00000 0.00010 -0.97482 D45 -0.96762 0.00000 0.00013 0.00001 0.00015 -0.96747 D46 -3.05224 -0.00000 0.00014 -0.00001 0.00013 -3.05211 D47 1.13098 -0.00000 0.00013 0.00001 0.00014 1.13112 D48 -3.09648 -0.00000 0.00011 0.00001 0.00012 -3.09637 D49 0.05081 -0.00000 0.00007 0.00004 0.00012 0.05093 D50 1.12668 0.00000 0.00011 0.00003 0.00015 1.12682 D51 -2.00921 0.00000 0.00007 0.00007 0.00014 -2.00907 D52 -0.98588 0.00000 0.00007 0.00004 0.00011 -0.98577 D53 2.16141 0.00000 0.00003 0.00007 0.00011 2.16152 D54 1.12698 -0.00000 0.00015 0.00002 0.00017 1.12715 D55 -0.97582 -0.00000 0.00016 0.00001 0.00018 -0.97565 D56 -3.06447 0.00000 0.00016 0.00002 0.00018 -3.06429 D57 -1.07165 0.00000 0.00011 0.00005 0.00016 -1.07148 D58 3.10873 0.00000 0.00013 0.00004 0.00017 3.10891 D59 1.02008 0.00000 0.00013 0.00005 0.00018 1.02026 D60 -3.11804 -0.00000 0.00015 0.00001 0.00017 -3.11787 D61 1.06234 -0.00000 0.00017 0.00000 0.00018 1.06252 D62 -1.02631 -0.00000 0.00017 0.00001 0.00018 -1.02613 D63 1.93465 -0.00000 0.00010 -0.00018 -0.00009 1.93456 D64 -1.23822 -0.00000 0.00007 -0.00011 -0.00004 -1.23827 D65 -2.16710 -0.00000 0.00011 -0.00019 -0.00008 -2.16718 D66 0.94321 -0.00000 0.00009 -0.00012 -0.00004 0.94318 D67 -0.10344 0.00000 0.00009 -0.00016 -0.00006 -0.10350 D68 3.00687 0.00000 0.00007 -0.00009 -0.00002 3.00685 D69 -0.00044 -0.00000 -0.00003 0.00001 -0.00001 -0.00046 D70 -3.14111 0.00000 -0.00003 0.00003 -0.00001 -3.14111 D71 3.13568 -0.00000 0.00001 -0.00002 -0.00001 3.13567 D72 -0.00499 0.00000 0.00001 -0.00001 -0.00000 -0.00499 D73 3.14049 -0.00000 0.00003 -0.00002 0.00001 3.14050 D74 0.00738 -0.00000 0.00004 -0.00003 0.00001 0.00739 D75 0.00423 0.00000 -0.00001 0.00001 0.00000 0.00423 D76 -3.12889 0.00000 -0.00000 0.00001 0.00000 -3.12888 D77 -3.13854 0.00000 -0.00001 0.00001 0.00001 -3.13854 D78 0.00310 0.00000 -0.00001 0.00002 0.00000 0.00310 D79 0.00214 -0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 -0.00001 0.00000 -0.00001 -3.13941 D81 -0.00076 -0.00000 0.00001 -0.00001 0.00000 -0.00076 D82 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 -0.00001 0.00000 -0.00000 -0.00814 D85 0.00112 0.00000 -0.00009 0.00016 0.00007 0.00119 D86 -3.13661 0.00000 -0.00027 0.00007 -0.00019 -3.13680 D87 3.13924 0.00000 0.00005 0.00003 0.00009 3.13932 D88 0.00151 -0.00000 -0.00012 -0.00005 -0.00017 0.00133 D89 -3.05772 -0.00000 -0.00157 -0.00007 -0.00163 -3.05935 D90 0.08445 -0.00000 -0.00156 -0.00007 -0.00163 0.08282 D91 0.08749 -0.00000 -0.00172 0.00006 -0.00166 0.08583 D92 -3.05353 -0.00000 -0.00171 0.00006 -0.00165 -3.05518 D93 -3.14150 -0.00000 0.00000 -0.00000 0.00000 -3.14150 D94 0.00170 0.00000 0.00000 0.00000 0.00000 0.00170 D95 0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00005 D96 -3.13994 0.00000 0.00001 0.00000 0.00001 -3.13993 D97 3.14086 0.00000 -0.00000 0.00000 0.00000 3.14086 D98 -0.00236 0.00000 -0.00000 0.00000 -0.00000 -0.00236 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D101 -3.13719 -0.00000 -0.00008 -0.00001 -0.00009 -3.13728 D102 0.01084 -0.00000 -0.00020 -0.00001 -0.00021 0.01062 D103 0.00384 -0.00000 -0.00009 -0.00001 -0.00010 0.00374 D104 -3.13133 -0.00000 -0.00021 -0.00001 -0.00022 -3.13155 D105 3.13798 0.00000 0.00006 0.00001 0.00007 3.13805 D106 -0.00169 0.00000 0.00005 0.00000 0.00005 -0.00163 D107 -0.00305 0.00000 0.00007 0.00000 0.00008 -0.00298 D108 3.14046 -0.00000 0.00006 0.00000 0.00006 3.14053 D109 -0.00200 0.00000 0.00005 0.00000 0.00005 -0.00195 D110 -3.14054 0.00000 -0.00001 0.00000 -0.00001 -3.14055 D111 3.13327 0.00000 0.00017 0.00001 0.00017 3.13344 D112 -0.00527 0.00000 0.00010 0.00001 0.00011 -0.00516 D113 0.00045 0.00000 -0.00001 0.00000 -0.00001 0.00044 D114 -3.14000 -0.00000 -0.00003 -0.00000 -0.00003 -3.14003 D115 3.14009 0.00000 -0.00000 0.00001 0.00000 3.14009 D116 -0.00036 0.00000 -0.00002 0.00000 -0.00001 -0.00037 D117 -0.00067 0.00000 0.00001 0.00000 0.00002 -0.00065 D118 -3.14113 0.00000 -0.00002 0.00000 -0.00002 -3.14115 D119 3.13787 0.00000 0.00008 0.00000 0.00008 3.13795 D120 -0.00258 0.00000 0.00004 0.00000 0.00004 -0.00254 D121 0.00144 -0.00000 -0.00003 -0.00000 -0.00004 0.00141 D122 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D123 -3.14129 0.00000 -0.00002 -0.00000 -0.00002 -3.14131 D124 -0.00084 0.00000 0.00002 0.00000 0.00002 -0.00082 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006258 0.000006 NO RMS Displacement 0.000978 0.000004 NO Predicted change in Energy=-1.115671D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749305 -1.718351 2.570817 2 9 0 -3.568843 -1.119696 1.742293 3 9 0 -7.012099 -1.112923 -1.425759 4 8 0 -0.871509 0.272513 -1.265951 5 7 0 -2.119883 2.042537 0.712312 6 7 0 1.547289 -1.021975 0.237515 7 7 0 -1.811396 2.736803 -0.405216 8 7 0 -3.471941 3.765276 0.720781 9 7 0 8.645716 0.962795 -1.665010 10 6 0 -1.558790 -0.215897 -0.141567 11 6 0 -0.888530 -1.567766 0.262885 12 6 0 -1.429856 0.804106 1.014665 13 6 0 -3.037141 -0.461626 -0.474226 14 6 0 -0.806413 -2.525228 -0.929175 15 6 0 0.475989 -1.387967 0.873637 16 6 0 -3.968777 -0.897437 0.469412 17 6 0 -3.518462 -0.259540 -1.770079 18 6 0 2.649513 -0.972894 1.061991 19 6 0 -5.304954 -1.123341 0.181981 20 6 0 -4.851038 -0.472859 -2.110065 21 6 0 -3.111125 2.667535 1.367081 22 6 0 2.402282 -1.319169 2.368142 23 6 0 -5.723601 -0.901645 -1.121809 24 6 0 3.944482 -0.566110 0.496972 25 6 0 -2.652502 3.757847 -0.356314 26 6 0 5.123426 -0.588815 1.258140 27 6 0 4.012284 -0.141639 -0.838594 28 6 0 6.332515 -0.196631 0.708103 29 6 0 5.216545 0.252269 -1.400148 30 6 0 6.386555 0.227909 -0.628144 31 6 0 7.631777 0.632888 -1.199974 32 1 0 -1.531372 -2.011459 1.029273 33 1 0 -0.370595 1.026991 1.166209 34 1 0 -1.849606 0.411568 1.940712 35 1 0 -0.150542 -2.115896 -1.698850 36 1 0 -1.797233 -2.689345 -1.360434 37 1 0 -0.407372 -3.490521 -0.606801 38 1 0 -1.063014 1.228826 -1.328231 39 1 0 -2.813278 0.067435 -2.525797 40 1 0 -5.990663 -1.459920 0.950305 41 1 0 -5.211385 -0.312615 -3.119933 42 1 0 -3.525812 2.297897 2.294606 43 1 0 3.085413 -1.357720 3.204564 44 1 0 -2.665558 4.519199 -1.124228 45 1 0 5.103888 -0.921074 2.290788 46 1 0 3.102457 -0.124608 -1.427908 47 1 0 7.237818 -0.219071 1.305290 48 1 0 5.257633 0.580159 -2.433482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437481 0.000000 3 F 8.750917 4.678954 0.000000 4 O 4.616424 4.273569 6.296969 0.000000 5 N 5.082377 3.627680 6.201778 2.933419 0.000000 6 N 2.562424 5.333733 8.719970 3.128369 4.802584 7 N 5.938212 4.751105 6.550512 2.774343 1.351310 8 N 7.163219 4.991575 6.398217 4.786308 2.189968 9 N 9.353293 12.850756 15.796614 9.550566 11.077709 10 C 3.865449 2.899326 5.673833 1.405397 2.478802 11 C 2.834030 3.094105 6.368398 2.392543 3.840899 12 C 3.678742 2.967443 6.386870 2.407396 1.449574 13 C 5.018846 2.372492 4.138828 2.419866 2.918916 14 C 3.914237 4.091855 6.383709 2.818690 5.028336 15 C 1.750507 4.145745 7.838006 3.025027 4.304990 16 C 5.229732 1.352616 3.591645 3.738093 3.481502 17 C 6.259819 3.616512 3.612799 2.746559 3.663038 18 C 2.538317 6.257180 9.977737 4.400903 5.653516 19 C 6.535642 2.334238 2.345054 4.868301 4.522025 20 C 7.404440 4.111336 2.355450 4.135790 4.663929 21 C 5.965559 3.833198 6.108144 4.205338 1.342350 22 C 1.712529 6.007146 10.152181 5.143714 5.873059 23 C 7.496733 3.590767 1.340616 4.994219 5.001899 24 C 3.979654 7.635923 11.137440 5.196629 6.605145 25 C 7.080193 5.388344 6.623760 4.018324 2.089960 26 C 4.704457 8.721913 12.439814 6.561415 7.725767 27 C 4.975654 8.067902 11.082652 4.919917 6.691742 28 C 6.079274 9.997923 13.545172 7.484313 8.743965 29 C 6.293500 9.430814 12.304639 6.089566 7.841602 30 C 6.767559 10.322061 13.489178 7.286170 8.800522 31 C 8.192412 11.712488 14.749303 8.511175 10.036874 32 H 2.768349 2.335578 6.072307 3.304543 4.108734 33 H 3.280853 3.894731 7.443595 2.595295 2.073009 34 H 3.418761 2.310825 6.348900 3.355399 2.059630 35 H 4.381532 4.951632 6.939849 2.532132 5.194668 36 H 4.783557 3.902475 5.448321 3.104593 5.176011 37 H 3.817819 4.597168 7.067254 3.848419 5.940327 38 H 5.212765 4.606826 6.394131 0.977285 2.437810 39 H 6.469660 4.494079 4.498158 2.323733 3.855798 40 H 6.936858 2.570644 2.609486 5.841135 5.225589 41 H 8.360057 5.195244 2.598710 4.755434 5.458042 42 H 5.872236 3.462202 6.134249 4.881093 2.132017 43 H 2.447262 6.817185 11.111236 6.188732 6.698371 44 H 8.013843 6.389836 7.120684 4.612271 3.131213 45 H 4.435816 8.692327 12.674646 7.055524 7.966018 46 H 4.905827 7.452960 10.162727 3.997041 6.045651 47 H 6.778658 10.852926 14.536772 8.521392 9.645365 48 H 7.116964 9.911270 12.426921 6.246931 8.152442 6 7 8 9 10 6 N 0.000000 7 N 5.081563 0.000000 8 N 6.952984 2.254559 0.000000 9 N 7.612265 10.681076 12.664261 0.000000 10 C 3.231283 2.975191 4.500392 10.384707 0.000000 11 C 2.496347 4.452792 5.943485 10.050989 1.562171 12 C 3.577978 2.428364 3.609017 10.427032 1.547224 13 C 4.673068 3.425955 4.414045 11.829458 1.535111 14 C 3.026689 5.382704 7.028359 10.102004 2.553313 15 C 1.298570 4.886853 6.493492 8.872161 2.558264 16 C 5.522342 4.315897 4.695841 12.928327 2.577950 17 C 5.502142 3.708773 4.733465 12.225889 2.548386 18 C 1.377340 5.984502 7.748476 6.865703 4.442005 19 C 6.853217 5.239319 5.248697 14.226192 3.868059 20 C 6.837488 4.737918 5.279904 13.580189 3.844465 21 C 6.048902 2.198893 1.323981 12.260629 3.605543 22 C 2.314932 6.472829 7.941780 7.775227 4.817254 23 C 7.397843 5.390469 5.499569 14.499947 4.333218 24 C 2.453909 6.697261 8.591526 5.395676 5.551251 25 C 6.390428 1.323775 1.353392 11.712162 4.127101 26 C 3.744070 7.868815 9.650243 4.833097 6.837416 27 C 2.830053 6.510645 8.585409 4.834401 5.615000 28 C 4.878630 8.727417 10.574697 3.510959 7.936939 29 C 4.215339 7.520290 9.608816 3.512010 6.907125 30 C 5.072481 8.576167 10.560421 2.592096 7.972592 31 C 6.467298 9.707297 11.695884 1.163258 9.290166 32 H 3.329281 4.968116 6.101774 10.939766 2.143750 33 H 2.956182 2.732901 4.161125 9.450597 2.160291 34 H 4.061382 3.303265 3.920148 11.111115 2.194122 35 H 2.797999 5.289670 7.174572 9.319529 2.831658 36 H 4.064405 5.509603 6.985573 11.067343 2.767749 37 H 3.259952 6.386821 7.987530 10.144468 3.502195 38 H 3.785676 1.919903 4.054005 9.718211 1.934215 39 H 5.276102 3.553330 4.964688 11.526108 2.708980 40 H 7.584232 6.075870 5.805111 15.064296 4.730885 41 H 7.579929 5.313056 5.865658 13.991523 4.713965 42 H 6.402306 3.228142 2.152447 12.868844 4.015380 43 H 3.358859 7.333101 8.684075 7.746904 5.836863 44 H 7.092745 2.103213 2.150049 11.869515 4.961018 45 H 4.107981 8.274640 9.898063 5.633990 7.127756 46 H 2.448969 5.777502 7.935412 5.653882 4.836345 47 H 5.845248 9.672193 11.441836 3.493089 8.914804 48 H 4.844349 7.663951 9.813246 3.495149 7.235344 11 12 13 14 15 11 C 0.000000 12 C 2.546367 0.000000 13 C 2.526540 2.530265 0.000000 14 C 1.531171 3.905338 3.072715 0.000000 15 C 1.505742 2.908148 3.875168 2.487579 0.000000 16 C 3.159100 3.104620 1.395826 3.821819 4.489985 17 C 3.572245 3.639837 1.397048 3.632584 4.921201 18 C 3.675621 4.449856 5.912646 4.279942 2.220803 19 C 4.439466 4.407357 2.451826 4.841160 5.828183 20 C 4.746702 4.806148 2.442604 4.686759 6.173906 21 C 4.908865 2.534409 3.631465 6.127747 5.436725 22 C 3.914505 4.585355 6.196915 4.756322 2.439033 23 C 5.073362 5.090221 2.798222 5.181879 6.530944 24 C 4.941267 5.570369 7.049624 5.333202 3.584378 25 C 5.644214 3.478366 4.238609 6.573678 6.146515 26 C 6.171912 6.704105 8.343388 6.610373 4.731295 27 C 5.221597 5.826310 7.066084 5.376759 4.121947 28 C 7.363540 7.832615 9.447675 7.685527 5.978760 29 C 6.584083 7.092989 8.336085 6.649235 5.507571 30 C 7.546207 8.007940 9.450142 7.707734 6.308818 31 C 8.920677 9.329906 10.749441 9.013882 7.719392 32 H 1.094285 2.817433 2.632458 2.150592 2.107716 33 H 2.795893 1.093014 3.466624 4.147148 2.575719 34 H 2.767044 1.089881 2.829246 4.236659 3.128158 35 H 2.166444 4.186433 3.545245 1.090926 2.745926 36 H 2.172290 4.240314 2.699160 1.092997 3.442702 37 H 2.164452 4.703026 4.013410 1.093137 2.718962 38 H 3.222269 2.409174 2.735714 3.783914 3.750248 39 H 3.762352 3.871875 2.130485 3.646727 4.949104 40 H 5.149362 5.092240 3.427706 5.616384 6.467507 41 H 5.630803 5.713311 3.427726 5.394336 7.032156 42 H 5.101617 2.874489 3.939568 6.407061 5.623092 43 H 4.948719 5.464138 7.198760 5.796308 3.499033 44 H 6.490998 4.461360 5.036785 7.288239 6.982507 45 H 6.359220 6.877104 8.610038 6.919041 4.862484 46 H 4.568311 5.231686 6.222359 4.614214 3.713693 47 H 8.303200 8.732694 10.430738 8.661458 6.875680 48 H 7.046936 7.527442 8.586459 6.977035 6.137970 16 17 18 19 20 16 C 0.000000 17 C 2.371711 0.000000 18 C 6.645194 6.824471 0.000000 19 C 1.385286 2.783567 8.004411 0.000000 20 C 2.759049 1.391709 8.159058 2.425416 0.000000 21 C 3.774971 4.309927 6.821345 4.537410 4.997992 22 C 6.661338 7.300883 1.373704 8.013684 8.566284 23 C 2.368841 2.386460 8.653502 1.387185 1.386317 24 C 7.920240 7.805705 1.470260 9.271558 9.174230 25 C 4.907756 4.346034 7.245886 5.581331 5.080165 26 C 9.131566 9.163010 2.511223 10.497378 10.528446 27 C 8.122773 7.589051 2.482006 9.424236 8.960179 28 C 10.327861 10.158104 3.780519 11.686157 11.536473 29 C 9.443898 8.757805 3.762022 10.728345 10.118597 30 C 10.473964 9.982533 4.273636 11.797184 11.356524 31 C 11.819543 11.200414 5.702454 13.128334 12.564697 32 H 2.737779 3.854104 4.308072 3.968196 4.821090 33 H 4.139549 4.492885 3.623734 5.471794 5.749599 34 H 2.892940 4.123765 4.788628 4.169953 5.118554 35 H 4.556854 3.846299 4.094997 5.575900 4.996331 36 H 3.357808 3.005726 5.346765 4.139507 3.847139 37 H 4.534967 4.633717 4.297424 5.496547 5.577835 38 H 4.024422 2.905114 4.933922 5.080107 4.225650 39 H 3.352228 1.084116 6.617900 3.867617 2.148771 40 H 2.153060 3.866934 8.654611 1.083422 3.411583 41 H 3.843110 2.165851 8.928503 3.401275 1.084141 42 H 3.706442 4.802312 7.095918 4.396976 5.369771 43 H 7.579875 8.340518 2.220072 8.921278 9.592472 44 H 5.794654 4.897032 7.949379 6.364814 5.537946 45 H 9.253714 9.553700 2.745284 10.622239 10.893528 46 H 7.362027 6.631128 2.669147 8.618223 7.990287 47 H 11.258181 11.187363 4.656178 12.625398 12.564613 48 H 9.784514 8.841099 4.629535 11.014118 10.168513 21 22 23 24 25 21 C 0.000000 22 C 6.877033 0.000000 23 C 5.075298 8.853477 0.000000 24 C 7.809938 2.539047 9.808408 0.000000 25 C 2.090264 7.664829 5.632805 7.933782 0.000000 26 C 8.855705 3.028226 11.109456 1.403496 9.053452 27 C 7.968652 3.776485 9.769610 1.403036 7.736792 28 C 9.890401 4.411639 12.214563 2.425653 9.874280 29 C 9.101712 4.958781 11.004353 2.426305 8.677590 30 C 10.006928 5.219733 12.172734 2.803581 9.707672 31 C 11.231184 6.624923 13.443475 4.232419 10.781629 32 H 4.950023 4.212537 4.840829 5.688353 6.038351 33 H 3.200350 3.825958 6.132646 4.648197 3.870756 34 H 2.647616 4.610499 5.109931 6.050760 4.137457 35 H 6.406730 4.867454 5.732920 4.898233 6.524037 36 H 6.153195 5.780622 4.320784 6.397295 6.580731 37 H 7.009147 4.632409 5.935470 5.358090 7.592245 38 H 3.678227 5.671307 5.128605 5.623893 3.141185 39 H 4.690814 7.285285 3.373467 7.430063 4.283882 40 H 5.049884 8.513024 2.162556 9.985565 6.330534 41 H 5.781495 9.439282 2.145186 9.847648 5.545640 42 H 1.081157 6.944845 5.170999 8.199958 3.149841 43 H 7.614204 1.080628 9.824675 2.948848 8.471868 44 H 3.135890 8.483289 6.223920 8.495957 1.081443 45 H 9.012091 2.731875 11.352564 2.165178 9.437216 46 H 7.363194 4.040696 8.865483 2.146880 7.024338 47 H 10.744158 5.071714 13.204359 3.408794 10.788663 48 H 9.425366 5.900515 11.158124 3.409672 8.773971 26 27 28 29 30 26 C 0.000000 27 C 2.414725 0.000000 28 C 1.385007 2.789044 0.000000 29 C 2.789729 1.385912 2.427267 0.000000 30 C 2.412591 2.412057 1.403107 1.401965 0.000000 31 C 3.718428 3.719035 2.452946 2.453219 1.428838 32 H 6.809011 6.141439 8.076971 7.520701 8.393769 33 H 5.727438 4.959290 6.829259 6.196976 7.036853 34 H 7.077419 6.510940 8.296767 7.817750 8.629432 35 H 6.236225 4.686880 7.176839 5.873929 7.026625 36 H 7.691858 6.365030 8.751301 7.605771 8.719002 37 H 6.518254 5.549963 7.616086 6.801935 7.744973 38 H 6.947314 5.279826 7.802078 6.355446 7.549041 39 H 8.817036 7.034107 9.704297 8.110445 9.394880 40 H 11.152424 10.246802 12.390127 11.578330 12.591099 41 H 11.227294 9.503147 12.162604 10.583878 11.874906 42 H 9.176965 8.520045 10.292048 9.708996 10.539560 43 H 2.921178 4.322623 4.257243 5.323267 5.301076 44 H 9.614352 8.148532 10.322878 8.967183 10.030056 45 H 1.084961 3.404724 2.130547 3.874588 3.389035 46 H 3.393325 1.084143 3.873113 2.147597 3.398409 47 H 2.146995 3.873798 1.084763 3.409854 2.159307 48 H 3.874608 2.148385 3.410034 1.084887 2.158192 31 32 33 34 35 31 C 0.000000 32 H 9.794152 0.000000 33 H 8.354166 3.255509 0.000000 34 H 9.990472 2.608267 1.779347 0.000000 35 H 8.268565 3.059453 4.258488 4.745662 0.000000 36 H 9.998460 2.498181 4.714910 4.529456 1.776221 37 H 9.054406 2.475427 4.853126 4.878131 1.774296 38 H 8.716133 4.034431 2.596616 3.460148 3.486707 39 H 10.544037 4.313191 4.529720 4.582226 3.541319 40 H 13.948993 4.493963 6.149513 4.650991 6.446343 41 H 13.020255 5.800386 6.602940 6.118507 5.557287 42 H 11.810002 4.914205 3.583836 2.548164 6.842638 43 H 6.635654 5.145286 4.667518 5.392784 5.923656 44 H 11.006556 6.969465 4.765341 5.189631 7.118987 45 H 4.581533 6.841567 5.918581 7.088693 6.704762 46 H 4.597879 5.574076 4.485277 6.013154 3.823694 47 H 2.675330 8.954750 7.711029 9.131416 8.198211 48 H 2.675983 8.049705 6.695848 8.347146 6.087425 36 37 38 39 40 36 H 0.000000 37 H 1.772444 0.000000 38 H 3.986499 4.818979 0.000000 39 H 3.160737 4.704252 2.417937 0.000000 40 H 4.943263 6.141747 6.058284 4.950947 0.000000 41 H 4.516759 6.284382 4.774434 2.499670 4.300049 42 H 6.420271 7.186697 4.509239 5.359006 4.690824 43 H 6.815619 5.592396 6.666775 8.346417 9.352394 44 H 7.264495 8.338030 3.665559 4.669520 7.149117 45 H 8.005228 6.735879 7.466595 9.319773 11.188221 46 H 5.530768 4.931783 4.380966 6.019814 9.493354 47 H 9.738608 8.532726 8.828117 10.760291 13.291291 48 H 7.849345 7.211067 6.449257 8.087708 11.922084 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.484673 7.609195 0.000000 44 H 5.814680 4.166850 9.292486 0.000000 45 H 11.664089 9.210511 2.258293 10.080834 0.000000 46 H 8.486358 7.978696 4.793814 7.411286 4.297532 47 H 13.212646 11.098180 4.705978 11.244138 2.453094 48 H 10.529416 10.121973 6.345194 8.944671 4.959442 46 47 48 46 H 0.000000 47 H 4.957873 0.000000 48 H 2.480455 4.305616 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): 0.2739789 0.0624957 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1700735440 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000010 -0.000024 0.000037 Rot= 1.000000 -0.000031 -0.000004 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= 41917932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2828. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3404 685. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2922 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700226 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0073 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 0.000004571 -0.000000737 0.000007999 2 9 0.000001763 -0.000002725 -0.000000921 3 9 0.000008450 0.000002171 0.000002344 4 8 0.000002028 0.000005298 0.000004095 5 7 0.000017191 -0.000000167 -0.000006598 6 7 0.000000241 -0.000001556 -0.000010293 7 7 -0.000000397 -0.000011354 -0.000001168 8 7 -0.000012322 0.000003776 0.000012031 9 7 0.000008497 0.000004784 -0.000004927 10 6 -0.000005927 0.000008661 -0.000007430 11 6 0.000000462 -0.000010010 -0.000000329 12 6 -0.000002308 0.000001388 0.000011255 13 6 0.000004535 -0.000000785 0.000010521 14 6 0.000000510 0.000003098 -0.000002164 15 6 -0.000002823 -0.000001585 -0.000003902 16 6 -0.000005375 0.000000526 -0.000006878 17 6 -0.000003619 -0.000000368 -0.000003528 18 6 0.000000534 0.000001750 0.000001519 19 6 0.000010513 -0.000000942 0.000007911 20 6 0.000006394 0.000004350 0.000000099 21 6 -0.000011009 0.000005392 -0.000000402 22 6 -0.000000660 -0.000005027 -0.000006002 23 6 -0.000016295 -0.000000415 -0.000004885 24 6 -0.000000883 0.000001114 0.000000568 25 6 0.000006413 -0.000005504 0.000015419 26 6 -0.000002044 -0.000004738 0.000004442 27 6 0.000001901 0.000001949 -0.000004815 28 6 0.000009656 0.000000407 0.000001015 29 6 -0.000003868 0.000002811 -0.000006755 30 6 0.000000739 0.000001295 -0.000001829 31 6 -0.000013377 -0.000002983 0.000006927 32 1 -0.000001969 0.000001623 -0.000003699 33 1 0.000000042 -0.000003435 -0.000000695 34 1 0.000002499 0.000000891 -0.000000346 35 1 0.000000339 0.000001243 -0.000003235 36 1 0.000000938 0.000001901 -0.000001621 37 1 -0.000000531 0.000001863 -0.000002456 38 1 -0.000002442 -0.000001753 0.000000386 39 1 -0.000001600 0.000002931 -0.000000049 40 1 -0.000002178 -0.000001051 -0.000001694 41 1 -0.000001299 0.000003219 0.000000022 42 1 0.000003237 -0.000003456 0.000001553 43 1 -0.000000546 -0.000005021 -0.000001490 44 1 0.000000531 -0.000000598 0.000006221 45 1 0.000000482 -0.000000915 -0.000005148 46 1 0.000000300 0.000001494 0.000000513 47 1 -0.000000888 -0.000001332 -0.000002344 48 1 -0.000000410 0.000002521 0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017191 RMS 0.000005062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011759 RMS 0.000002703 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= -1.24D-08 DEPred=-1.12D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.53D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00248 0.00338 0.00413 0.00538 Eigenvalues --- 0.00746 0.00978 0.01289 0.01341 0.01499 Eigenvalues --- 0.01773 0.01801 0.01917 0.02048 0.02062 Eigenvalues --- 0.02116 0.02125 0.02133 0.02163 0.02163 Eigenvalues --- 0.02171 0.02172 0.02187 0.02203 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02269 0.02280 Eigenvalues --- 0.02455 0.02505 0.02521 0.02905 0.03455 Eigenvalues --- 0.03876 0.04848 0.04998 0.05450 0.05611 Eigenvalues --- 0.05687 0.05766 0.05920 0.06189 0.06666 Eigenvalues --- 0.06864 0.08205 0.08599 0.09332 0.12544 Eigenvalues --- 0.14642 0.15782 0.15959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16067 0.16113 0.16273 0.16809 0.17179 Eigenvalues --- 0.17856 0.18901 0.20215 0.21991 0.22284 Eigenvalues --- 0.22649 0.22988 0.23423 0.23989 0.24106 Eigenvalues --- 0.24394 0.24582 0.24809 0.24993 0.25010 Eigenvalues --- 0.25175 0.25472 0.25847 0.26032 0.26579 Eigenvalues --- 0.26962 0.27862 0.28616 0.29345 0.31341 Eigenvalues --- 0.31777 0.33394 0.33858 0.34281 0.34446 Eigenvalues --- 0.34482 0.34499 0.34605 0.34808 0.35155 Eigenvalues --- 0.35397 0.35402 0.35476 0.35493 0.35536 Eigenvalues --- 0.35611 0.35653 0.35842 0.35903 0.36111 Eigenvalues --- 0.36885 0.41340 0.41588 0.41944 0.42396 Eigenvalues --- 0.42897 0.43499 0.45043 0.45691 0.46323 Eigenvalues --- 0.46638 0.47013 0.47319 0.47509 0.47582 Eigenvalues --- 0.48138 0.48500 0.49337 0.49997 0.52446 Eigenvalues --- 0.53108 0.54361 0.56289 0.57687 0.61688 Eigenvalues --- 0.63697 0.67084 1.27704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.42712122D-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. 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: 1.40732 -0.40732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049421 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30798 0.00001 -0.00002 0.00001 -0.00001 3.30797 R2 3.23621 -0.00000 0.00001 -0.00000 0.00000 3.23621 R3 2.55607 0.00000 -0.00001 0.00000 -0.00000 2.55607 R4 2.53340 -0.00001 -0.00000 -0.00001 -0.00002 2.53338 R5 2.65582 -0.00000 0.00001 -0.00000 0.00001 2.65582 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55361 -0.00001 0.00001 -0.00001 -0.00001 2.55360 R8 2.73930 -0.00001 -0.00000 -0.00002 -0.00002 2.73928 R9 2.53667 0.00001 0.00000 0.00001 0.00001 2.53669 R10 2.45394 0.00000 0.00001 0.00000 0.00001 2.45395 R11 2.60280 0.00000 -0.00001 0.00000 -0.00000 2.60279 R12 2.50157 0.00000 0.00000 0.00000 0.00001 2.50158 R13 2.50196 -0.00001 -0.00000 -0.00001 -0.00001 2.50195 R14 2.55754 0.00001 -0.00001 0.00001 0.00000 2.55754 R15 2.19824 0.00001 0.00000 0.00000 0.00000 2.19824 R16 2.95208 0.00000 -0.00000 0.00002 0.00001 2.95209 R17 2.92383 0.00000 0.00001 -0.00000 0.00001 2.92384 R18 2.90094 -0.00000 0.00000 -0.00001 -0.00000 2.90094 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84544 -0.00000 0.00001 0.00000 0.00001 2.84545 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06550 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05958 -0.00000 -0.00000 -0.00000 -0.00001 2.05957 R24 2.63773 -0.00000 0.00001 -0.00001 0.00001 2.63774 R25 2.64004 0.00001 -0.00001 0.00001 -0.00000 2.64004 R26 2.06155 0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06547 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61781 -0.00000 -0.00001 -0.00001 -0.00002 2.61780 R30 2.62995 -0.00000 0.00001 -0.00000 0.00000 2.62995 R31 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 0.00000 2.59593 R33 2.77839 0.00000 0.00001 0.00000 0.00001 2.77840 R34 2.62140 0.00001 0.00001 0.00001 0.00002 2.62142 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61976 0.00000 -0.00001 0.00000 -0.00000 2.61976 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04309 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65222 0.00000 0.00000 0.00000 0.00001 2.65223 R41 2.65135 0.00000 0.00001 0.00000 0.00001 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61728 0.00000 -0.00000 0.00000 -0.00000 2.61728 R44 2.05028 -0.00000 -0.00000 -0.00000 -0.00001 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00001 0.00000 0.00001 2.65150 R48 2.04991 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64933 0.00000 -0.00000 0.00000 0.00000 2.64933 R50 2.05014 -0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70011 -0.00001 -0.00000 -0.00001 -0.00001 2.70010 A1 1.56277 -0.00000 0.00000 -0.00000 0.00000 1.56277 A2 1.87049 -0.00000 -0.00003 0.00001 -0.00002 1.87047 A3 2.09759 -0.00000 0.00001 -0.00001 0.00000 2.09759 A4 1.91002 0.00000 -0.00001 0.00002 0.00001 1.91003 A5 2.27516 -0.00000 -0.00001 -0.00001 -0.00002 2.27515 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79331 -0.00001 0.00000 -0.00003 -0.00002 1.79328 A8 1.79152 -0.00001 0.00000 -0.00002 -0.00002 1.79150 A9 1.87345 0.00000 -0.00001 0.00002 0.00000 1.87345 A10 1.90500 -0.00000 -0.00001 -0.00002 -0.00003 1.90497 A11 1.93179 -0.00000 0.00000 0.00001 0.00001 1.93181 A12 1.91906 -0.00000 0.00000 0.00000 0.00000 1.91906 A13 1.90792 -0.00000 0.00000 -0.00002 -0.00001 1.90791 A14 1.92593 0.00000 0.00001 0.00001 0.00002 1.92596 A15 1.94183 0.00000 0.00000 0.00001 0.00001 1.94184 A16 1.97197 -0.00000 -0.00000 -0.00000 -0.00000 1.97197 A17 1.85475 -0.00000 -0.00000 -0.00002 -0.00002 1.85473 A18 1.91968 -0.00000 0.00000 -0.00001 -0.00001 1.91967 A19 1.89992 0.00000 0.00001 0.00000 0.00001 1.89993 A20 1.87203 0.00000 -0.00001 0.00002 0.00001 1.87204 A21 1.94731 -0.00001 0.00001 -0.00004 -0.00003 1.94728 A22 1.89233 0.00000 0.00001 0.00001 0.00002 1.89235 A23 1.87717 0.00000 -0.00001 0.00001 -0.00000 1.87717 A24 1.89526 -0.00000 -0.00002 -0.00002 -0.00003 1.89523 A25 1.94489 0.00000 0.00001 0.00003 0.00004 1.94493 A26 1.90591 -0.00000 0.00000 0.00001 0.00001 1.90592 A27 2.14867 0.00000 -0.00001 0.00000 -0.00001 2.14866 A28 2.10556 -0.00000 0.00001 0.00000 0.00001 2.10557 A29 2.02894 -0.00000 0.00001 -0.00000 0.00000 2.02894 A30 1.92505 0.00000 -0.00000 0.00000 0.00000 1.92505 A31 1.93099 -0.00000 -0.00001 0.00000 -0.00001 1.93099 A32 1.92002 -0.00000 -0.00000 -0.00001 -0.00001 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00001 0.00000 0.00001 1.89646 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 0.00000 1.98158 A37 2.10856 0.00000 0.00000 0.00002 0.00002 2.10858 A38 2.19268 -0.00001 -0.00001 -0.00002 -0.00002 2.19266 A39 2.08306 -0.00000 -0.00000 -0.00001 -0.00001 2.08305 A40 2.04166 0.00000 0.00001 0.00000 0.00001 2.04167 A41 2.15847 0.00000 -0.00001 0.00001 -0.00000 2.15847 A42 2.13449 0.00000 -0.00000 0.00000 0.00000 2.13449 A43 2.05569 0.00000 -0.00000 0.00000 0.00000 2.05569 A44 2.09297 -0.00000 0.00000 -0.00001 -0.00000 2.09297 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 A47 2.20640 -0.00000 -0.00000 -0.00001 -0.00001 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11063 0.00000 0.00001 0.00001 0.00002 2.11065 A50 2.12371 -0.00000 -0.00001 -0.00001 -0.00003 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A54 1.92748 0.00000 0.00000 0.00000 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3.14009 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00001 0.00000 -0.00001 -0.00037 D117 -0.00065 0.00000 0.00001 0.00000 0.00001 -0.00065 D118 -3.14115 0.00000 -0.00001 0.00000 -0.00000 -3.14115 D119 3.13795 -0.00000 0.00003 -0.00000 0.00003 3.13798 D120 -0.00254 0.00000 0.00002 0.00000 0.00002 -0.00252 D121 0.00141 0.00000 -0.00001 0.00000 -0.00001 0.00139 D122 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D123 -3.14131 0.00000 -0.00001 0.00000 -0.00001 -3.14132 D124 -0.00082 -0.00000 0.00001 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002989 0.000006 NO RMS Displacement 0.000494 0.000004 NO Predicted change in Energy=-5.143514D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749387 -1.718108 2.570880 2 9 0 -3.568972 -1.119632 1.742173 3 9 0 -7.011868 -1.112932 -1.426263 4 8 0 -0.871362 0.272878 -1.265661 5 7 0 -2.120152 2.042530 0.712687 6 7 0 1.547347 -1.021895 0.237518 7 7 0 -1.811807 2.736893 -0.404817 8 7 0 -3.472618 3.764954 0.721209 9 7 0 8.645869 0.962172 -1.665364 10 6 0 -1.558755 -0.215706 -0.141416 11 6 0 -0.888482 -1.567602 0.262950 12 6 0 -1.429959 0.804180 1.014940 13 6 0 -3.037056 -0.461470 -0.474261 14 6 0 -0.806374 -2.525002 -0.929160 15 6 0 0.476051 -1.387833 0.873688 16 6 0 -3.968783 -0.897351 0.469260 17 6 0 -3.518234 -0.259382 -1.770166 18 6 0 2.649592 -0.972820 1.061964 19 6 0 -5.304909 -1.123306 0.181670 20 6 0 -4.850762 -0.472751 -2.110314 21 6 0 -3.111611 2.667233 1.367424 22 6 0 2.402399 -1.319106 2.368121 23 6 0 -5.723422 -0.901596 -1.122170 24 6 0 3.944578 -0.566135 0.496895 25 6 0 -2.653104 3.757779 -0.355831 26 6 0 5.123417 -0.588187 1.258250 27 6 0 4.012498 -0.142446 -0.838918 28 6 0 6.332525 -0.196162 0.708142 29 6 0 5.216775 0.251304 -1.400543 30 6 0 6.386681 0.227573 -0.628360 31 6 0 7.631922 0.632387 -1.200255 32 1 0 -1.531324 -2.011319 1.029322 33 1 0 -0.370721 1.027174 1.166479 34 1 0 -1.849652 0.411515 1.940956 35 1 0 -0.150435 -2.115675 -1.698779 36 1 0 -1.797186 -2.689021 -1.360471 37 1 0 -0.407424 -3.490337 -0.606806 38 1 0 -1.063061 1.229150 -1.327937 39 1 0 -2.812977 0.067639 -2.525797 40 1 0 -5.990710 -1.459937 0.949890 41 1 0 -5.211000 -0.312503 -3.120221 42 1 0 -3.526247 2.297439 2.294907 43 1 0 3.085568 -1.357778 3.204504 44 1 0 -2.666282 4.519177 -1.123696 45 1 0 5.103781 -0.919757 2.291114 46 1 0 3.102746 -0.125905 -1.428358 47 1 0 7.237748 -0.218086 1.305469 48 1 0 5.257958 0.578578 -2.434069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437697 0.000000 3 F 8.751027 4.678950 0.000000 4 O 4.616265 4.273553 6.296990 0.000000 5 N 5.082277 3.627422 6.201688 2.933429 0.000000 6 N 2.562426 5.333878 8.719898 3.128281 4.802816 7 N 5.938141 4.750787 6.550201 2.774322 1.351307 8 N 7.163141 4.991076 6.397789 4.786312 2.189973 9 N 9.353293 12.850975 15.796454 9.550527 11.078335 10 C 3.865395 2.899304 5.673825 1.405401 2.478767 11 C 2.834045 3.094156 6.368361 2.392554 3.840876 12 C 3.678646 2.967372 6.386901 2.407375 1.449563 13 C 5.018882 2.372487 4.138821 2.419879 2.918831 14 C 3.914301 4.091825 6.383510 2.818792 5.028322 15 C 1.750501 4.145890 7.838002 3.024946 4.305065 16 C 5.229874 1.352614 3.591636 3.738102 3.481320 17 C 6.259804 3.616509 3.612796 2.746590 3.663057 18 C 2.538318 6.257378 9.977711 4.400764 5.653742 19 C 6.535794 2.334237 2.345052 4.868309 4.521855 20 C 7.404469 4.111338 2.355448 4.135822 4.663925 21 C 5.965469 3.832748 6.107892 4.205328 1.342358 22 C 1.712530 6.007401 10.152254 5.143568 5.873204 23 C 7.496837 3.590774 1.340608 4.994243 5.001812 24 C 3.979660 7.636131 11.137380 5.196520 6.605501 25 C 7.080107 5.387910 6.623329 4.018325 2.089940 26 C 4.704451 8.722055 12.439739 6.561169 7.725775 27 C 4.975673 8.068185 11.082574 4.920029 6.692607 28 C 6.079271 9.998082 13.545072 7.484108 8.744113 29 C 6.293515 9.431091 12.304532 6.089669 7.842496 30 C 6.767562 10.322278 13.489059 7.286110 8.801062 31 C 8.192409 11.712705 14.749163 8.511131 10.037470 32 H 2.768397 2.335652 6.072343 3.304550 4.108609 33 H 3.280786 3.894741 7.443601 2.595171 2.073014 34 H 3.418640 2.310841 6.349061 3.355393 2.059618 35 H 4.381521 4.951631 6.939670 2.532294 5.194769 36 H 4.783642 3.902386 5.448054 3.104672 5.175893 37 H 3.817944 4.597101 7.066983 3.848521 5.940296 38 H 5.212684 4.606728 6.394006 0.977284 2.437862 39 H 6.469578 4.494075 4.498156 2.323776 3.855902 40 H 6.937086 2.570668 2.609460 5.841151 5.225396 41 H 8.360058 5.195248 2.598712 4.755473 5.458086 42 H 5.872123 3.461750 6.134109 4.881077 2.132019 43 H 2.447255 6.817479 11.111353 6.188596 6.698565 44 H 8.013764 6.389384 7.120135 4.612260 3.131188 45 H 4.435806 8.692406 12.674587 7.055165 7.965663 46 H 4.905844 7.453293 10.162659 3.997378 6.046888 47 H 6.778654 10.853049 14.536666 8.521116 9.645313 48 H 7.116986 9.911589 12.426806 6.247175 8.153633 6 7 8 9 10 6 N 0.000000 7 N 5.081831 0.000000 8 N 6.953268 2.254581 0.000000 9 N 7.612260 10.681836 12.665270 0.000000 10 C 3.231316 2.975106 4.500294 10.384804 0.000000 11 C 2.496339 4.452766 5.943393 10.050970 1.562178 12 C 3.578168 2.428353 3.609005 10.427430 1.547228 13 C 4.673056 3.425724 4.413788 11.829464 1.535109 14 C 3.026627 5.382692 7.028238 10.101845 2.553325 15 C 1.298575 4.886945 6.493570 8.872161 2.558271 16 C 5.522400 4.315586 4.695396 12.928414 2.577945 17 C 5.502030 3.708603 4.733320 12.225734 2.548391 18 C 1.377339 5.984773 7.748812 6.865701 4.442019 19 C 6.853233 5.238975 5.248189 14.226207 3.868048 20 C 6.837373 4.737698 5.279673 13.579987 3.844469 21 C 6.049152 2.198904 1.323977 12.261458 3.605453 22 C 2.314933 6.473009 7.942028 7.775227 4.817261 23 C 7.397790 5.390169 5.499169 14.499835 4.333218 24 C 2.453917 6.697690 8.592057 5.395668 5.551298 25 C 6.390707 1.323778 1.353392 11.713116 4.127003 26 C 3.744098 7.868881 9.650392 4.833094 6.837341 27 C 2.830038 6.511649 8.586544 4.834390 5.615223 28 C 4.878652 8.727636 10.575039 3.510959 7.936902 29 C 4.215327 7.521343 9.610054 3.512001 6.907337 30 C 5.072482 8.576822 10.561259 2.592092 7.972676 31 C 6.467294 9.708022 11.696829 1.163260 9.290260 32 H 3.329284 4.967992 6.101548 10.939755 2.143736 33 H 2.956457 2.732918 4.161187 9.451056 2.160269 34 H 4.061522 3.303251 3.920123 11.111468 2.194150 35 H 2.797868 5.289794 7.174612 9.319293 2.831719 36 H 4.064330 5.509450 6.985290 11.067139 2.767713 37 H 3.259941 6.386822 7.987384 10.144333 3.502194 38 H 3.785774 1.919911 4.054043 9.718460 1.934206 39 H 5.275928 3.553282 4.964707 11.525870 2.708991 40 H 7.584303 6.075512 5.804531 15.064382 4.730886 41 H 7.579770 5.312886 5.865511 13.991220 4.713974 42 H 6.402514 3.228147 2.152442 12.869619 4.015295 43 H 3.358861 7.333336 8.684409 7.746918 5.836886 44 H 7.093029 2.103200 2.150048 11.870571 4.960908 45 H 4.108030 8.274327 9.897764 5.633983 7.127571 46 H 2.448920 5.778935 7.936929 5.653874 4.836722 47 H 5.845280 9.672199 11.441937 3.493088 8.914704 48 H 4.844329 7.665362 9.814873 3.495138 7.235656 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526535 2.530287 0.000000 14 C 1.531170 3.905360 3.072627 0.000000 15 C 1.505745 2.908221 3.875182 2.487575 0.000000 16 C 3.159122 3.104610 1.395830 3.821735 4.490065 17 C 3.572197 3.639900 1.397047 3.632424 4.921146 18 C 3.675617 4.450020 5.912650 4.279900 2.220803 19 C 4.439462 4.407355 2.451821 4.841023 5.828238 20 C 4.746656 4.806210 2.442606 4.686569 6.173862 21 C 4.908766 2.534395 3.631273 6.127619 5.436786 22 C 3.914510 4.585456 6.196962 4.756308 2.439030 23 C 5.073338 5.090259 2.798224 5.181704 6.530952 24 C 4.941269 5.570618 7.049632 5.333136 3.584388 25 C 5.644153 3.478339 4.238338 6.573618 6.146597 26 C 6.171937 6.704075 8.343319 6.610479 4.731314 27 C 5.221570 5.826940 7.066184 5.376453 4.121949 28 C 7.363558 7.832686 9.447619 7.685579 5.978777 29 C 6.584056 7.093610 8.336173 6.648940 5.507573 30 C 7.546197 8.008294 9.450151 7.707607 6.308822 31 C 8.920662 9.330289 10.749450 9.013736 7.719392 32 H 1.094283 2.817360 2.632493 2.150598 2.107727 33 H 2.795944 1.093012 3.466617 4.147222 2.575851 34 H 2.767029 1.089877 2.829365 4.236640 3.128195 35 H 2.166444 4.186527 3.545197 1.090925 2.745875 36 H 2.172284 4.240270 2.699006 1.092995 3.442697 37 H 2.164441 4.703033 4.013299 1.093135 2.718992 38 H 3.222301 2.409209 2.735620 3.783989 3.750283 39 H 3.762287 3.871957 2.130485 3.646573 4.949000 40 H 5.149389 5.092240 3.427713 5.616273 6.467612 41 H 5.630745 5.713389 3.427730 5.394129 7.032083 42 H 5.101490 2.874467 3.939439 6.406891 5.623120 43 H 4.948721 5.464269 7.198834 5.796275 3.499027 44 H 6.490935 4.461329 5.036475 7.288179 6.982590 45 H 6.359274 6.876797 8.609910 6.919314 4.862517 46 H 4.568251 5.232607 6.222546 4.613685 3.713678 47 H 8.303232 8.732616 10.430641 8.661601 6.875703 48 H 7.046895 7.528266 8.586606 6.976610 6.137969 16 17 18 19 20 16 C 0.000000 17 C 2.371715 0.000000 18 C 6.645291 6.824371 0.000000 19 C 1.385278 2.783566 8.004477 0.000000 20 C 2.759053 1.391710 8.158966 2.425420 0.000000 21 C 3.774612 4.309859 6.821638 4.537042 4.997880 22 C 6.661494 7.300844 1.373704 8.013831 8.566273 23 C 2.368845 2.386460 8.653489 1.387195 1.386315 24 C 7.920338 7.805589 1.470266 9.271613 9.174108 25 C 4.907344 4.345847 7.246192 5.580858 5.079892 26 C 9.131604 9.162835 2.511231 10.497397 10.528285 27 C 8.122934 7.588993 2.482012 9.424317 8.960074 28 C 10.327907 10.157926 3.780526 11.686172 11.536295 29 C 9.444049 8.757728 3.762027 10.728410 10.118465 30 C 10.474057 9.982394 4.273637 11.797216 11.356354 31 C 11.819633 11.200269 5.702449 13.128357 12.564511 32 H 2.737846 3.854118 4.308087 3.968251 4.821117 33 H 4.139561 4.492878 3.623975 5.471803 5.749601 34 H 2.893049 4.123917 4.788758 4.170079 5.118728 35 H 4.556807 3.846165 4.094872 5.575794 4.996162 36 H 3.357654 3.005496 5.346716 4.139298 3.846875 37 H 4.534841 4.633532 4.297445 5.496352 5.577599 38 H 4.024319 2.905025 4.933974 5.079984 4.225548 39 H 3.352232 1.084116 6.617722 3.867616 2.148771 40 H 2.153067 3.866934 8.654748 1.083423 3.411578 41 H 3.843115 2.165855 8.928360 3.401280 1.084142 42 H 3.706144 4.802314 7.096178 4.396693 5.369755 43 H 7.580067 8.340505 2.220078 8.921468 9.592492 44 H 5.794203 4.896772 7.949696 6.364271 5.537573 45 H 9.253706 9.553493 2.745299 10.622241 10.893360 46 H 7.362242 6.631141 2.669141 8.618333 7.990223 47 H 11.258196 11.187153 4.656188 12.625394 12.564414 48 H 9.784704 8.841068 4.629541 11.014202 10.168399 21 22 23 24 25 21 C 0.000000 22 C 6.877252 0.000000 23 C 5.075054 8.853553 0.000000 24 C 7.810396 2.539048 9.808370 0.000000 25 C 2.090246 7.665037 5.632398 7.934279 0.000000 26 C 8.855809 3.028200 11.109390 1.403499 9.053560 27 C 7.969640 3.776512 9.769579 1.403041 7.737918 28 C 9.890671 4.411624 12.214480 2.425654 9.874574 29 C 9.102767 4.958803 11.004298 2.426307 8.678813 30 C 10.007629 5.219734 12.172653 2.803577 9.708468 31 C 11.231966 6.624918 13.443378 4.232408 10.782527 32 H 4.949794 4.212567 4.840876 5.688369 6.038173 33 H 3.200414 3.826116 6.132657 4.648524 3.870776 34 H 2.647592 4.610580 5.110097 6.050967 4.137421 35 H 6.406744 4.867356 5.732770 4.898081 6.524135 36 H 6.152933 5.780620 4.320533 6.397211 6.580512 37 H 7.008985 4.632444 5.935235 5.358081 7.592184 38 H 3.678261 5.671320 5.128487 5.624012 3.141208 39 H 4.690868 7.285165 3.373466 7.429864 4.283859 40 H 5.049463 8.513253 2.162550 9.985691 6.330015 41 H 5.781455 9.439226 2.145184 9.847460 5.545439 42 H 1.081155 6.945042 5.170863 8.200374 3.149823 43 H 7.614499 1.080626 9.824791 2.948855 8.472147 44 H 3.135872 8.483505 6.223414 8.496481 1.081442 45 H 9.011789 2.731826 11.352495 2.165184 9.436891 46 H 7.364526 4.040726 8.865477 2.146877 7.025890 47 H 10.744213 5.071694 13.204262 3.408797 10.788715 48 H 9.426744 5.900546 11.158078 3.409675 8.775608 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385006 2.789051 0.000000 29 C 2.789738 1.385910 2.427277 0.000000 30 C 2.412591 2.412052 1.403111 1.401967 0.000000 31 C 3.718419 3.719027 2.452938 2.453217 1.428832 32 H 6.809060 6.141414 8.077009 7.520675 8.393769 33 H 5.727422 4.960064 6.829357 6.197716 7.037279 34 H 7.077371 6.511480 8.296813 7.818291 8.629739 35 H 6.236245 4.686470 7.176808 5.873541 7.026415 36 H 7.691940 6.364706 8.751326 7.605443 8.718841 37 H 6.518520 5.549591 7.616271 6.801581 7.744881 38 H 6.947200 5.280314 7.802040 6.355927 7.549254 39 H 8.816772 7.033975 9.704028 8.110293 9.394656 40 H 11.152527 10.246940 12.390225 11.578454 12.591202 41 H 11.227074 9.502956 12.162355 10.583651 11.874649 42 H 9.177047 8.520949 10.292291 9.709967 10.540208 43 H 2.921131 4.322673 4.257218 5.323312 5.301088 44 H 9.614481 8.149719 10.323206 8.968499 10.030921 45 H 1.084958 3.404734 2.130540 3.874594 3.389031 46 H 3.393328 1.084140 3.873117 2.147598 3.398407 47 H 2.146998 3.873804 1.084762 3.409862 2.159310 48 H 3.874617 2.148383 3.410044 1.084887 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794145 0.000000 33 H 8.354614 3.255496 0.000000 34 H 9.990807 2.608166 1.779350 0.000000 35 H 8.268340 3.059457 4.258607 4.745703 0.000000 36 H 9.998274 2.498214 4.714911 4.529403 1.776222 37 H 9.054287 2.475391 4.853225 4.878069 1.774301 38 H 8.716373 4.034424 2.596583 3.460189 3.486871 39 H 10.543809 4.313185 4.529705 4.582371 3.541179 40 H 13.949087 4.494046 6.149546 4.651119 6.446258 41 H 13.019975 5.800405 6.602942 6.118691 5.557090 42 H 11.810728 4.913941 3.583890 2.548130 6.842603 43 H 6.635661 5.145312 4.667706 5.392898 5.923539 44 H 11.007543 6.969289 4.765353 5.189592 7.119092 45 H 4.581518 6.841655 5.918235 7.088379 6.704942 46 H 4.597877 5.574010 4.486395 6.013929 3.823023 47 H 2.675318 8.954807 7.710952 9.131323 8.198268 48 H 2.675985 8.049658 6.696806 8.347866 6.086901 36 37 38 39 40 36 H 0.000000 37 H 1.772443 0.000000 38 H 3.986485 4.819072 0.000000 39 H 3.160537 4.704084 2.417888 0.000000 40 H 4.943082 6.141572 6.058169 4.950947 0.000000 41 H 4.516491 6.284125 4.774346 2.499673 4.300042 42 H 6.419987 7.186470 4.509271 5.359100 4.690472 43 H 6.815607 5.592396 6.666810 8.346317 9.352675 44 H 7.264263 8.337981 3.665557 4.669432 7.148523 45 H 8.005480 6.736408 7.466276 9.319476 11.188315 46 H 5.530236 4.931090 4.381805 6.019768 9.493505 47 H 9.738726 8.533058 8.827953 10.759987 13.291378 48 H 7.848877 7.210514 6.449966 8.087612 11.922217 41 42 43 44 45 41 H 0.000000 42 H 6.242901 0.000000 43 H 10.484646 7.609473 0.000000 44 H 5.814365 4.166835 9.292777 0.000000 45 H 11.663877 9.210198 2.258169 10.080516 0.000000 46 H 8.486201 7.979903 4.793873 7.412914 4.297536 47 H 13.212380 11.098218 4.705936 11.244212 2.453091 48 H 10.529194 10.123239 6.345255 8.946451 4.959449 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.480461 4.305622 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): 0.2739856 0.0624925 0.0595342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1718898611 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000003 0.000001 -0.000014 Rot= 1.000000 -0.000006 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3406 485. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0073 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 0.000007254 -0.000009815 0.000006251 2 9 0.000001266 -0.000002830 0.000000687 3 9 0.000003072 0.000001785 0.000000413 4 8 -0.000002407 0.000000347 0.000003012 5 7 0.000002270 -0.000006603 -0.000006723 6 7 -0.000002239 -0.000003865 -0.000005740 7 7 0.000001463 0.000004679 0.000015013 8 7 -0.000007139 0.000003001 0.000007003 9 7 0.000004933 0.000002919 -0.000002415 10 6 -0.000000726 0.000004449 -0.000006886 11 6 0.000000109 -0.000003306 -0.000000868 12 6 -0.000002291 -0.000003737 0.000006180 13 6 0.000003119 -0.000001091 0.000012132 14 6 0.000000517 0.000004155 0.000000463 15 6 -0.000002852 0.000007099 -0.000008994 16 6 0.000001579 0.000002036 -0.000008305 17 6 -0.000002865 0.000000774 -0.000002844 18 6 0.000006363 -0.000004041 0.000000544 19 6 0.000000683 -0.000001073 0.000000640 20 6 0.000005726 0.000004228 -0.000001005 21 6 0.000002990 0.000004180 0.000006295 22 6 -0.000005086 0.000002806 -0.000004567 23 6 -0.000007732 -0.000001084 0.000003083 24 6 -0.000002795 -0.000000724 -0.000001521 25 6 0.000000792 -0.000004100 -0.000001465 26 6 -0.000002897 -0.000003215 0.000001292 27 6 0.000001289 0.000000481 0.000001701 28 6 0.000006953 0.000001116 -0.000003253 29 6 -0.000001715 0.000003069 -0.000005724 30 6 -0.000000074 -0.000000498 0.000002071 31 6 -0.000007188 0.000000675 0.000001632 32 1 -0.000002339 -0.000000461 -0.000002963 33 1 0.000000236 -0.000002043 0.000001102 34 1 0.000001884 -0.000000827 0.000000568 35 1 0.000000355 0.000001112 -0.000003660 36 1 0.000000615 0.000000951 -0.000002162 37 1 0.000000770 0.000000716 -0.000003766 38 1 -0.000001658 -0.000001399 0.000000946 39 1 -0.000001658 0.000003123 -0.000000183 40 1 -0.000000242 -0.000000926 -0.000000801 41 1 -0.000000562 0.000003248 0.000000677 42 1 0.000002361 -0.000004502 0.000002280 43 1 -0.000000824 -0.000003124 -0.000000922 44 1 -0.000000489 0.000001207 0.000006122 45 1 0.000000721 -0.000001588 -0.000003594 46 1 -0.000000557 0.000001633 -0.000000720 47 1 -0.000000822 -0.000001392 -0.000002082 48 1 -0.000000163 0.000002456 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015013 RMS 0.000003767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007835 RMS 0.000001746 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= -3.50D-09 DEPred=-5.14D-09 R= 6.81D-01 Trust test= 6.81D-01 RLast= 1.65D-03 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00241 0.00338 0.00417 0.00488 Eigenvalues --- 0.00760 0.00978 0.01307 0.01349 0.01497 Eigenvalues --- 0.01761 0.01792 0.01911 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02154 0.02163 0.02171 Eigenvalues --- 0.02172 0.02185 0.02203 0.02206 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02387 Eigenvalues --- 0.02463 0.02509 0.02606 0.02907 0.03864 Eigenvalues --- 0.04277 0.04855 0.04963 0.05495 0.05608 Eigenvalues --- 0.05689 0.05773 0.05922 0.06303 0.06675 Eigenvalues --- 0.06918 0.08132 0.08652 0.09348 0.12527 Eigenvalues --- 0.14642 0.15821 0.15959 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16030 0.16098 0.16253 0.16854 0.17109 Eigenvalues --- 0.17882 0.18840 0.20037 0.21991 0.22325 Eigenvalues --- 0.22660 0.23281 0.23370 0.23857 0.24123 Eigenvalues --- 0.24194 0.24529 0.24746 0.25000 0.25006 Eigenvalues --- 0.25070 0.25508 0.25810 0.25974 0.26563 Eigenvalues --- 0.26892 0.27807 0.28637 0.29342 0.31300 Eigenvalues --- 0.31820 0.33327 0.33562 0.34423 0.34471 Eigenvalues --- 0.34490 0.34509 0.34704 0.34818 0.35091 Eigenvalues --- 0.35396 0.35402 0.35466 0.35488 0.35524 Eigenvalues --- 0.35559 0.35611 0.35892 0.35903 0.36258 Eigenvalues --- 0.36442 0.41249 0.41592 0.42257 0.42652 Eigenvalues --- 0.42844 0.43462 0.44941 0.45481 0.46339 Eigenvalues --- 0.46625 0.46872 0.47407 0.47510 0.47529 Eigenvalues --- 0.48001 0.48408 0.49278 0.50865 0.52327 Eigenvalues --- 0.53028 0.54880 0.56370 0.56431 0.61299 Eigenvalues --- 0.63699 0.65270 1.26612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.91075532D-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. 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: 0.84783 0.15217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30797 0.00001 0.00000 0.00002 0.00002 3.30799 R2 3.23621 -0.00000 -0.00000 -0.00001 -0.00001 3.23621 R3 2.55607 0.00000 0.00000 0.00000 0.00000 2.55607 R4 2.53338 -0.00000 0.00000 -0.00001 -0.00001 2.53337 R5 2.65582 -0.00000 -0.00000 -0.00000 -0.00000 2.65582 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84680 R7 2.55360 -0.00001 0.00000 -0.00001 -0.00001 2.55359 R8 2.73928 0.00000 0.00000 -0.00001 -0.00001 2.73927 R9 2.53669 0.00000 -0.00000 0.00001 0.00001 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60279 0.00000 0.00000 0.00000 0.00000 2.60280 R12 2.50158 -0.00000 -0.00000 0.00000 0.00000 2.50158 R13 2.50195 0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55754 0.00000 -0.00000 0.00001 0.00001 2.55755 R15 2.19824 0.00001 -0.00000 0.00000 0.00000 2.19825 R16 2.95209 -0.00000 -0.00000 0.00001 0.00001 2.95210 R17 2.92384 0.00000 -0.00000 0.00001 0.00001 2.92385 R18 2.90094 -0.00000 0.00000 -0.00001 -0.00001 2.90093 R19 2.89349 -0.00000 0.00000 -0.00000 -0.00000 2.89349 R20 2.84545 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06789 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63774 -0.00001 -0.00000 -0.00000 -0.00001 2.63773 R25 2.64004 0.00000 0.00000 0.00001 0.00001 2.64004 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00001 -0.00000 2.61779 R30 2.62995 -0.00000 -0.00000 -0.00000 -0.00000 2.62995 R31 2.04868 0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59593 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77840 -0.00000 -0.00000 0.00000 -0.00000 2.77840 R34 2.62142 -0.00000 -0.00000 0.00001 0.00000 2.62142 R35 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61976 0.00000 0.00000 0.00001 0.00001 2.61976 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 0.00000 2.65137 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61728 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00001 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65150 -0.00000 -0.00000 0.00000 0.00000 2.65150 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64933 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00001 -0.00001 2.70010 A1 1.56277 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09759 0.00000 -0.00000 0.00001 0.00001 2.09760 A4 1.91003 -0.00000 -0.00000 -0.00000 -0.00000 1.91003 A5 2.27515 -0.00000 0.00000 -0.00001 -0.00001 2.27514 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95735 A7 1.79328 0.00000 0.00000 -0.00000 -0.00000 1.79328 A8 1.79150 -0.00000 0.00000 -0.00002 -0.00001 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90497 0.00000 0.00000 0.00000 0.00001 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91906 -0.00000 -0.00000 -0.00001 -0.00001 1.91905 A13 1.90791 0.00000 0.00000 -0.00001 -0.00001 1.90790 A14 1.92596 0.00000 -0.00000 0.00002 0.00001 1.92597 A15 1.94184 0.00000 -0.00000 0.00001 0.00001 1.94185 A16 1.97197 -0.00000 0.00000 -0.00001 -0.00001 1.97196 A17 1.85473 -0.00000 0.00000 -0.00002 -0.00002 1.85471 A18 1.91967 -0.00000 0.00000 -0.00001 -0.00001 1.91966 A19 1.89993 0.00000 -0.00000 0.00001 0.00001 1.89994 A20 1.87204 0.00000 -0.00000 0.00002 0.00002 1.87206 A21 1.94728 0.00000 0.00001 -0.00001 -0.00000 1.94728 A22 1.89235 -0.00000 -0.00000 0.00001 0.00000 1.89236 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87716 A24 1.89523 -0.00000 0.00000 -0.00002 -0.00001 1.89522 A25 1.94493 -0.00000 -0.00001 0.00002 0.00001 1.94494 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14866 0.00000 0.00000 0.00000 0.00001 2.14867 A28 2.10557 -0.00000 -0.00000 -0.00000 -0.00000 2.10557 A29 2.02894 -0.00000 -0.00000 -0.00000 -0.00000 2.02894 A30 1.92505 0.00000 -0.00000 0.00001 0.00001 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00001 -0.00001 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 0.00000 1.89967 A34 1.89646 -0.00000 -0.00000 -0.00000 -0.00000 1.89646 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 -0.00000 0.00000 -0.00000 1.98158 A37 2.10858 0.00000 -0.00000 0.00001 0.00001 2.10859 A38 2.19266 -0.00000 0.00000 -0.00002 -0.00001 2.19264 A39 2.08305 -0.00000 0.00000 -0.00001 -0.00001 2.08304 A40 2.04167 -0.00000 -0.00000 0.00000 0.00000 2.04167 A41 2.15847 0.00000 0.00000 0.00001 0.00001 2.15848 A42 2.13449 0.00000 -0.00000 0.00000 0.00000 2.13450 A43 2.05569 0.00000 -0.00000 0.00001 0.00001 2.05570 A44 2.09297 -0.00000 0.00000 -0.00001 -0.00001 2.09296 A45 2.00001 -0.00000 -0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00001 0.00000 2.07679 A47 2.20639 0.00000 0.00000 -0.00001 -0.00001 2.20638 A48 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 -0.00000 0.00001 0.00001 2.11066 A50 2.12368 -0.00000 0.00000 -0.00001 -0.00001 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 0.00000 -0.00000 2.12135 A53 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92749 0.00000 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0.00004 0.00006 0.00566 D25 -3.14070 0.00000 0.00001 0.00001 0.00001 -3.14069 D26 0.00716 -0.00000 -0.00001 -0.00002 -0.00003 0.00714 D27 3.14146 0.00000 0.00001 0.00000 0.00001 3.14147 D28 -0.00810 -0.00000 -0.00001 -0.00001 -0.00002 -0.00812 D29 3.13832 0.00000 0.00001 0.00002 0.00002 3.13834 D30 -0.91887 0.00000 0.00002 0.00002 0.00004 -0.91883 D31 1.25051 0.00000 0.00002 0.00000 0.00003 1.25053 D32 -2.98443 0.00000 0.00002 0.00001 0.00003 -2.98440 D33 -2.98908 0.00000 0.00002 0.00002 0.00004 -2.98905 D34 -0.81971 -0.00000 0.00002 0.00000 0.00002 -0.81969 D35 1.22855 0.00000 0.00002 0.00001 0.00003 1.22857 D36 1.17732 0.00000 0.00002 0.00002 0.00004 1.17735 D37 -2.93650 -0.00000 0.00002 0.00000 0.00002 -2.93647 D38 -0.88824 -0.00000 0.00002 0.00001 0.00003 -0.88821 D39 1.15918 -0.00000 -0.00002 0.00004 0.00002 1.15919 D40 -0.92544 -0.00000 -0.00002 0.00004 0.00002 -0.92542 D41 -3.02542 0.00000 -0.00002 0.00004 0.00002 -3.02539 D42 -3.07329 -0.00000 -0.00002 0.00004 0.00002 -3.07327 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0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13798 -0.00000 -0.00000 -0.00000 -0.00001 3.13797 D120 -0.00252 0.00000 -0.00000 0.00000 -0.00000 -0.00252 D121 0.00139 -0.00000 0.00000 0.00000 0.00000 0.00139 D122 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000670 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-2.729718D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749368 -1.717913 2.570909 2 9 0 -3.568951 -1.119603 1.742167 3 9 0 -7.011840 -1.113088 -1.426278 4 8 0 -0.871393 0.272961 -1.265677 5 7 0 -2.120204 2.042563 0.712731 6 7 0 1.547371 -1.021903 0.237492 7 7 0 -1.811871 2.736991 -0.404730 8 7 0 -3.472811 3.764889 0.721274 9 7 0 8.645973 0.961901 -1.665372 10 6 0 -1.558767 -0.215642 -0.141431 11 6 0 -0.888467 -1.567533 0.262926 12 6 0 -1.429975 0.804228 1.014946 13 6 0 -3.037059 -0.461446 -0.474268 14 6 0 -0.806291 -2.524918 -0.929188 15 6 0 0.476050 -1.387728 0.873687 16 6 0 -3.968773 -0.897349 0.469251 17 6 0 -3.518242 -0.259400 -1.770182 18 6 0 2.649598 -0.972748 1.061961 19 6 0 -5.304887 -1.123363 0.181663 20 6 0 -4.850759 -0.472824 -2.110329 21 6 0 -3.111706 2.667193 1.367479 22 6 0 2.402365 -1.318862 2.368155 23 6 0 -5.723409 -0.901690 -1.122183 24 6 0 3.944603 -0.566135 0.496887 25 6 0 -2.653277 3.757788 -0.355756 26 6 0 5.123452 -0.588316 1.258223 27 6 0 4.012532 -0.142396 -0.838912 28 6 0 6.332582 -0.196354 0.708115 29 6 0 5.216827 0.251290 -1.400540 30 6 0 6.386742 0.227438 -0.628370 31 6 0 7.632003 0.632179 -1.200263 32 1 0 -1.531324 -2.011265 1.029275 33 1 0 -0.370737 1.027239 1.166457 34 1 0 -1.849630 0.411544 1.940969 35 1 0 -0.150353 -2.115563 -1.698795 36 1 0 -1.797085 -2.688984 -1.360520 37 1 0 -0.407302 -3.490234 -0.606828 38 1 0 -1.063177 1.229212 -1.327994 39 1 0 -2.813001 0.067638 -2.525820 40 1 0 -5.990683 -1.460010 0.949881 41 1 0 -5.210999 -0.312608 -3.120242 42 1 0 -3.526317 2.297338 2.294947 43 1 0 3.085507 -1.357423 3.204566 44 1 0 -2.666497 4.519199 -1.123607 45 1 0 5.103804 -0.919945 2.291066 46 1 0 3.102771 -0.125765 -1.428334 47 1 0 7.237815 -0.218378 1.305423 48 1 0 5.258021 0.578607 -2.434051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437642 0.000000 3 F 8.750980 4.678949 0.000000 4 O 4.616258 4.273545 6.296984 0.000000 5 N 5.082170 3.627383 6.201741 2.933449 0.000000 6 N 2.562435 5.333887 8.719893 3.128356 4.802907 7 N 5.938059 4.750770 6.550293 2.774379 1.351303 8 N 7.163034 4.990965 6.397762 4.786326 2.189983 9 N 9.353281 12.851006 15.796514 9.550636 11.078527 10 C 3.865371 2.899298 5.673821 1.405398 2.478769 11 C 2.834061 3.094155 6.368330 2.392559 3.840872 12 C 3.678552 2.967355 6.386931 2.407385 1.449560 13 C 5.018848 2.372481 4.138821 2.419874 2.918844 14 C 3.914334 4.091863 6.383509 2.818792 5.028335 15 C 1.750511 4.145864 7.837969 3.024958 4.305037 16 C 5.229832 1.352616 3.591633 3.738097 3.481318 17 C 6.259778 3.616506 3.612794 2.746587 3.663113 18 C 2.538320 6.257364 9.977695 4.400803 5.653766 19 C 6.535747 2.334236 2.345051 4.868305 4.521873 20 C 7.404435 4.111336 2.355448 4.135817 4.663987 21 C 5.965341 3.832661 6.107916 4.205338 1.342362 22 C 1.712527 6.007344 10.152207 5.143552 5.873094 23 C 7.496799 3.590777 1.340602 4.994243 5.001862 24 C 3.979659 7.636134 11.137385 5.196588 6.605586 25 C 7.080018 5.387828 6.623331 4.018344 2.089935 26 C 4.704439 8.722061 12.439744 6.561253 7.725907 27 C 4.975678 8.068196 11.082599 4.920098 6.692689 28 C 6.079262 9.998101 13.545096 7.484208 8.744276 29 C 6.293517 9.431111 12.304571 6.089752 7.842614 30 C 6.767552 10.322296 13.489094 7.286203 8.801213 31 C 8.192395 11.712728 14.749209 8.511231 10.037642 32 H 2.768438 2.335637 6.072274 3.304543 4.108589 33 H 3.280698 3.894734 7.443623 2.595163 2.073014 34 H 3.418509 2.310844 6.349115 3.355403 2.059612 35 H 4.381552 4.951663 6.939685 2.532298 5.194784 36 H 4.783673 3.902452 5.448068 3.104677 5.175936 37 H 3.817986 4.597140 7.066982 3.848519 5.940296 38 H 5.212706 4.606704 6.393952 0.977282 2.437910 39 H 6.469568 4.494075 4.498150 2.323781 3.855970 40 H 6.937041 2.570677 2.609454 5.841149 5.225406 41 H 8.360027 5.195246 2.598713 4.755469 5.458162 42 H 5.871956 3.461628 6.134117 4.881062 2.132012 43 H 2.447248 6.817403 11.111293 6.188561 6.698401 44 H 8.013685 6.389301 7.120131 4.612279 3.131181 45 H 4.435784 8.692401 12.674572 7.055241 7.965795 46 H 4.905852 7.453299 10.162684 3.997426 6.046922 47 H 6.778643 10.853071 14.536689 8.521221 9.645499 48 H 7.116993 9.911617 12.426863 6.247258 8.153748 6 7 8 9 10 6 N 0.000000 7 N 5.081953 0.000000 8 N 6.953391 2.254591 0.000000 9 N 7.612262 10.682073 12.665613 0.000000 10 C 3.231367 2.975136 4.500273 10.384880 0.000000 11 C 2.496330 4.452794 5.943370 10.050966 1.562183 12 C 3.578237 2.428354 3.609008 10.427545 1.547234 13 C 4.673083 3.425773 4.413741 11.829534 1.535105 14 C 3.026536 5.382744 7.028230 10.101741 2.553338 15 C 1.298576 4.886947 6.493551 8.872160 2.558267 16 C 5.522416 4.315611 4.695312 12.928467 2.577943 17 C 5.502054 3.708708 4.733319 12.225821 2.548389 18 C 1.377342 5.984819 7.748881 6.865692 4.442037 19 C 6.853237 5.239023 5.248114 14.226257 3.868044 20 C 6.837384 4.737807 5.279671 13.580066 3.844465 21 C 6.049240 2.198901 1.323976 12.261698 3.605436 22 C 2.314935 6.472915 7.941941 7.775208 4.817227 23 C 7.397798 5.390257 5.499135 14.499903 4.333219 24 C 2.453922 6.697802 8.592214 5.395660 5.551340 25 C 6.390840 1.323778 1.353395 11.713460 4.126989 26 C 3.744095 7.869040 9.650619 4.833088 6.837395 27 C 2.830052 6.511763 8.586700 4.834386 5.615266 28 C 4.878654 8.727833 10.575318 3.510950 7.936970 29 C 4.215338 7.521499 9.610269 3.512001 6.907391 30 C 5.072482 8.577012 10.561528 2.592091 7.972737 31 C 6.467293 9.708237 11.697139 1.163262 9.290327 32 H 3.329283 4.968000 6.101491 10.939754 2.143728 33 H 2.956535 2.732901 4.161223 9.451168 2.160264 34 H 4.061554 3.303246 3.920114 11.111538 2.194164 35 H 2.797778 5.289852 7.174620 9.319188 2.831733 36 H 4.064256 5.509534 6.985299 11.067039 2.767741 37 H 3.259797 6.386861 7.987366 10.144152 3.502202 38 H 3.785924 1.919989 4.054071 9.718687 1.934203 39 H 5.275967 3.553411 4.964739 11.525978 2.708996 40 H 7.584306 6.075546 5.804439 15.064425 4.730888 41 H 7.579779 5.313015 5.865537 13.991308 4.713970 42 H 6.402561 3.228138 2.152445 12.869816 4.015254 43 H 3.358864 7.333183 8.684259 7.746893 5.836835 44 H 7.093172 2.103196 2.150049 11.870967 4.960892 45 H 4.108014 8.274483 9.897992 5.633978 7.127618 46 H 2.448940 5.779000 7.937019 5.653875 4.836748 47 H 5.845278 9.672417 11.442252 3.493077 8.914776 48 H 4.844347 7.665517 9.815085 3.495139 7.235713 11 12 13 14 15 11 C 0.000000 12 C 2.546373 0.000000 13 C 2.526525 2.530298 0.000000 14 C 1.531168 3.905362 3.072652 0.000000 15 C 1.505744 2.908188 3.875166 2.487561 0.000000 16 C 3.159115 3.104617 1.395827 3.821768 4.490044 17 C 3.572178 3.639931 1.397051 3.632426 4.921131 18 C 3.675613 4.450030 5.912655 4.279845 2.220803 19 C 4.439444 4.407371 2.451821 4.841045 5.828209 20 C 4.746629 4.806243 2.442608 4.686566 6.173840 21 C 4.908741 2.534392 3.631251 6.127613 5.436747 22 C 3.914511 4.585358 6.196923 4.756313 2.439030 23 C 5.073317 5.090291 2.798230 5.181715 6.530929 24 C 4.941265 5.570670 7.049660 5.333059 3.584390 25 C 5.644145 3.478335 4.238310 6.573627 6.146589 26 C 6.171924 6.704160 8.343354 6.610374 4.731308 27 C 5.221575 5.826986 7.066221 5.376394 4.121959 28 C 7.363550 7.832790 9.447670 7.685472 5.978775 29 C 6.584060 7.093679 8.336222 6.648869 5.507581 30 C 7.546190 8.008385 9.450202 7.707508 6.308820 31 C 8.920653 9.330391 10.749510 9.013631 7.719388 32 H 1.094283 2.817353 2.632455 2.150603 2.107738 33 H 2.795936 1.093012 3.466617 4.147199 2.575817 34 H 2.767022 1.089875 2.829394 4.236646 3.128140 35 H 2.166448 4.186526 3.545228 1.090926 2.745867 36 H 2.172283 4.240299 2.699056 1.092994 3.442686 37 H 2.164433 4.703022 4.013321 1.093135 2.718964 38 H 3.222318 2.409257 2.735577 3.783983 3.750332 39 H 3.762276 3.871996 2.130492 3.646568 4.948999 40 H 5.149377 5.092256 3.427715 5.616302 6.467586 41 H 5.630715 5.713427 3.427732 5.394116 7.032061 42 H 5.101430 2.874444 3.939393 6.406851 5.623045 43 H 4.948723 5.464133 7.198778 5.796297 3.499026 44 H 6.490930 4.461323 5.036445 7.288192 6.982591 45 H 6.359248 6.876883 8.609933 6.919191 4.862498 46 H 4.568264 5.232618 6.222574 4.613659 3.713692 47 H 8.303220 8.732735 10.430695 8.661481 6.875699 48 H 7.046908 7.528332 8.586665 6.976558 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371712 0.000000 18 C 6.645286 6.824379 0.000000 19 C 1.385276 2.783565 8.004464 0.000000 20 C 2.759050 1.391708 8.158964 2.425420 0.000000 21 C 3.774564 4.309887 6.821667 4.537017 4.997915 22 C 6.661449 7.300813 1.373703 8.013782 8.566236 23 C 2.368846 2.386462 8.653484 1.387197 1.386318 24 C 7.920353 7.805622 1.470266 9.271620 9.174130 25 C 4.907287 4.345867 7.246266 5.580815 5.079915 26 C 9.131623 9.162876 2.511227 10.497405 10.528312 27 C 8.122960 7.589039 2.482014 9.424339 8.960112 28 C 10.327942 10.157985 3.780525 11.686197 11.536342 29 C 9.444085 8.757789 3.762027 10.728444 10.118519 30 C 10.474092 9.982457 4.273629 11.797246 11.356407 31 C 11.819676 11.200343 5.702439 13.128396 12.564577 32 H 2.737808 3.854067 4.308097 3.968198 4.821054 33 H 4.139566 4.492891 3.623988 5.471814 5.749619 34 H 2.893082 4.123963 4.788734 4.170120 5.118779 35 H 4.556841 3.846182 4.094817 5.575823 4.996175 36 H 3.357715 3.005509 5.346668 4.139345 3.846883 37 H 4.534874 4.633533 4.297352 5.496375 5.577597 38 H 4.024281 2.904968 4.934086 5.079939 4.225488 39 H 3.352232 1.084116 6.617746 3.867615 2.148764 40 H 2.153070 3.866933 8.654735 1.083423 3.411576 41 H 3.843112 2.165854 8.928359 3.401282 1.084143 42 H 3.706070 4.802316 7.096171 4.396644 5.369767 43 H 7.580006 8.340460 2.220078 8.921404 9.592442 44 H 5.794144 4.896788 7.949783 6.364223 5.537591 45 H 9.253712 9.553519 2.745290 10.622232 10.893370 46 H 7.362262 6.631179 2.669141 8.618353 7.990257 47 H 11.258232 11.187215 4.656187 12.625419 12.564462 48 H 9.784751 8.841141 4.629544 11.014250 10.168468 21 22 23 24 25 21 C 0.000000 22 C 6.877134 0.000000 23 C 5.075070 8.853513 0.000000 24 C 7.810495 2.539043 9.808386 0.000000 25 C 2.090237 7.664958 5.632394 7.934439 0.000000 26 C 8.855965 3.028194 11.109408 1.403499 9.053787 27 C 7.969738 3.776505 9.769612 1.403043 7.738080 28 C 9.890867 4.411617 12.214517 2.425655 9.874853 29 C 9.102911 4.958794 11.004345 2.426307 8.679034 30 C 10.007814 5.219718 12.172696 2.803570 9.708740 31 C 11.232180 6.624898 13.443433 4.232398 10.782838 32 H 4.949744 4.212592 4.840817 5.688376 6.038134 33 H 3.200434 3.826011 6.132679 4.648582 3.870790 34 H 2.647580 4.610450 5.110152 6.050980 4.137408 35 H 6.406747 4.867359 5.732794 4.898001 6.524158 36 H 6.152954 5.780625 4.320562 6.397142 6.580539 37 H 7.008966 4.632452 5.935246 5.357949 7.592185 38 H 3.678292 5.671346 5.128437 5.624172 3.141236 39 H 4.690915 7.285150 3.373466 7.429915 4.283912 40 H 5.049426 8.513206 2.162547 9.985696 6.329960 41 H 5.781512 9.439193 2.145186 9.847484 5.545489 42 H 1.081154 6.944892 5.170858 8.200435 3.149816 43 H 7.614321 1.080627 9.824737 2.948849 8.472008 44 H 3.135864 8.483437 6.223403 8.496662 1.081441 45 H 9.011947 2.731822 11.352496 2.165181 9.437116 46 H 7.364571 4.040714 8.865509 2.146877 7.025987 47 H 10.744438 5.071690 13.204299 3.408799 10.789027 48 H 9.426885 5.900537 11.158140 3.409677 8.775827 26 27 28 29 30 26 C 0.000000 27 C 2.414739 0.000000 28 C 1.385009 2.789057 0.000000 29 C 2.789745 1.385908 2.427287 0.000000 30 C 2.412589 2.412048 1.403112 1.401969 0.000000 31 C 3.718412 3.719020 2.452930 2.453215 1.428829 32 H 6.809056 6.141428 8.077009 7.520685 8.393768 33 H 5.727525 4.960100 6.829476 6.197777 7.037371 34 H 7.077410 6.511492 8.296871 7.818323 8.629786 35 H 6.236141 4.686405 7.176700 5.873463 7.026312 36 H 7.691843 6.364655 8.751225 7.605378 8.718748 37 H 6.518342 5.549488 7.616086 6.801457 7.744713 38 H 6.947395 5.280466 7.802258 6.356103 7.549457 39 H 8.816833 7.034036 9.704108 8.110371 9.394739 40 H 11.152530 10.246960 12.390244 11.578485 12.591227 41 H 11.227104 9.502998 12.162405 10.583710 11.874707 42 H 9.177161 8.521010 10.292445 9.710072 10.540351 43 H 2.921129 4.322659 4.257211 5.323296 5.301069 44 H 9.614735 8.149904 10.323520 8.968753 10.031231 45 H 1.084956 3.404735 2.130544 3.874600 3.389030 46 H 3.393331 1.084140 3.873122 2.147598 3.398405 47 H 2.147001 3.873809 1.084761 3.409870 2.159312 48 H 3.874623 2.148385 3.410051 1.084886 2.158197 31 32 33 34 35 31 C 0.000000 32 H 9.794141 0.000000 33 H 8.354715 3.255502 0.000000 34 H 9.990864 2.608162 1.779347 0.000000 35 H 8.268233 3.059465 4.258573 4.745702 0.000000 36 H 9.998175 2.498209 4.714912 4.529444 1.776223 37 H 9.054109 2.475401 4.853189 4.878058 1.774299 38 H 8.716588 4.034423 2.596642 3.460232 3.486869 39 H 10.543904 4.313147 4.529723 4.582418 3.541190 40 H 13.949120 4.494003 6.149562 4.651160 6.446293 41 H 13.020048 5.800339 6.602963 6.118746 5.557094 42 H 11.810899 4.913856 3.583898 2.548097 6.842572 43 H 6.635636 5.145341 4.667561 5.392727 5.923556 44 H 11.007902 6.969252 4.765363 5.189578 7.119121 45 H 4.581513 6.841639 5.918350 7.088418 6.704823 46 H 4.597873 5.574028 4.486380 6.013915 3.822991 47 H 2.675312 8.954803 7.711091 9.131394 8.198149 48 H 2.675984 8.049676 6.696853 8.347899 6.086844 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986469 4.819069 0.000000 39 H 3.160534 4.704080 2.417835 0.000000 40 H 4.943137 6.141604 6.058131 4.950946 0.000000 41 H 4.516481 6.284112 4.774285 2.499664 4.300040 42 H 6.419975 7.186413 4.509285 5.359121 4.690412 43 H 6.815626 5.592435 6.666810 8.346288 9.352612 44 H 7.264290 8.337988 3.665573 4.669482 7.148462 45 H 8.005363 6.736206 7.466466 9.319523 11.188301 46 H 5.530215 4.931038 4.381912 6.019820 9.493525 47 H 9.738611 8.532852 8.828185 10.760070 13.291396 48 H 7.848831 7.210416 6.450131 8.087701 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242936 0.000000 43 H 10.484601 7.609264 0.000000 44 H 5.814413 4.166830 9.292649 0.000000 45 H 11.663888 9.210315 2.258183 10.080767 0.000000 46 H 8.486238 7.979915 4.793854 7.413029 4.297533 47 H 13.212432 11.098401 4.705935 11.244563 2.453098 48 H 10.529269 10.123342 6.345237 8.946704 4.959453 46 47 48 46 H 0.000000 47 H 4.957881 0.000000 48 H 2.480466 4.305627 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): 0.2739901 0.0624913 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1698570749 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000003 -0.000000 0.000006 Rot= 1.000000 0.000005 -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2798 2559. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0073 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 0.000003003 -0.000000781 0.000003560 2 9 0.000000463 -0.000002608 0.000000724 3 9 -0.000000138 0.000001549 -0.000000221 4 8 -0.000002456 0.000001848 0.000003395 5 7 0.000002627 -0.000000451 0.000001545 6 7 -0.000003327 0.000002100 -0.000001058 7 7 -0.000005213 0.000000098 0.000006143 8 7 -0.000001439 0.000000148 0.000005386 9 7 0.000000822 0.000001850 -0.000000584 10 6 -0.000001025 0.000001489 -0.000003019 11 6 0.000001160 -0.000001057 -0.000001950 12 6 0.000000195 -0.000002379 0.000002422 13 6 0.000001466 -0.000000212 0.000006277 14 6 -0.000000419 0.000003810 -0.000000409 15 6 0.000000903 -0.000003329 -0.000008488 16 6 0.000002893 0.000001186 -0.000004934 17 6 -0.000001226 0.000001620 -0.000000562 18 6 0.000005270 -0.000001406 -0.000000217 19 6 -0.000002754 -0.000000708 -0.000002126 20 6 0.000002466 0.000003180 -0.000000646 21 6 -0.000000050 -0.000002921 0.000003997 22 6 -0.000002438 -0.000004023 -0.000004452 23 6 -0.000001524 -0.000000382 0.000004245 24 6 -0.000002190 -0.000000555 -0.000002257 25 6 0.000004020 0.000001850 0.000000546 26 6 -0.000001938 -0.000001729 -0.000001426 27 6 0.000000341 -0.000000054 0.000003100 28 6 0.000002701 0.000000691 -0.000004080 29 6 -0.000000182 0.000002221 -0.000002722 30 6 -0.000000563 -0.000000504 0.000002116 31 6 -0.000000874 0.000002424 -0.000001495 32 1 -0.000000791 -0.000001374 -0.000002192 33 1 0.000000462 -0.000001314 0.000001386 34 1 0.000001117 -0.000002323 0.000000976 35 1 -0.000000227 0.000001289 -0.000002688 36 1 -0.000000440 0.000001027 -0.000002744 37 1 0.000000682 0.000000321 -0.000003856 38 1 0.000000021 -0.000000655 0.000002669 39 1 -0.000001298 0.000002757 0.000000039 40 1 0.000000611 -0.000001013 -0.000000326 41 1 -0.000000375 0.000003275 0.000001043 42 1 0.000000984 -0.000003949 0.000003238 43 1 -0.000000125 -0.000003457 -0.000001561 44 1 -0.000000757 0.000001711 0.000005813 45 1 0.000000728 -0.000002279 -0.000002253 46 1 -0.000000827 0.000001697 -0.000001010 47 1 -0.000000202 -0.000001299 -0.000001901 48 1 -0.000000137 0.000002620 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008488 RMS 0.000002391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004518 RMS 0.000000938 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= -2.57D-09 DEPred=-2.73D-09 R= 9.40D-01 Trust test= 9.40D-01 RLast= 5.98D-04 DXMaxT set to 3.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00235 0.00347 0.00393 0.00476 Eigenvalues --- 0.00744 0.00975 0.01324 0.01422 0.01492 Eigenvalues --- 0.01755 0.01791 0.01912 0.02047 0.02062 Eigenvalues --- 0.02124 0.02131 0.02150 0.02164 0.02171 Eigenvalues --- 0.02172 0.02185 0.02203 0.02206 0.02229 Eigenvalues --- 0.02236 0.02260 0.02267 0.02281 0.02456 Eigenvalues --- 0.02501 0.02548 0.02686 0.02905 0.03841 Eigenvalues --- 0.04813 0.04913 0.05095 0.05510 0.05602 Eigenvalues --- 0.05688 0.05755 0.05929 0.06380 0.06710 Eigenvalues --- 0.06922 0.08132 0.08690 0.09351 0.12527 Eigenvalues --- 0.14681 0.15590 0.15883 0.15960 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16018 0.16090 0.16179 0.16929 0.17212 Eigenvalues --- 0.17905 0.18767 0.19401 0.21996 0.22179 Eigenvalues --- 0.22582 0.22763 0.23471 0.23584 0.24063 Eigenvalues --- 0.24274 0.24541 0.24723 0.24982 0.25016 Eigenvalues --- 0.25095 0.25525 0.25735 0.25915 0.26699 Eigenvalues --- 0.26917 0.27880 0.28432 0.29341 0.30868 Eigenvalues --- 0.31941 0.32838 0.33821 0.34422 0.34472 Eigenvalues --- 0.34498 0.34533 0.34648 0.34812 0.35104 Eigenvalues --- 0.35393 0.35399 0.35426 0.35482 0.35508 Eigenvalues --- 0.35543 0.35612 0.35834 0.35906 0.36048 Eigenvalues --- 0.36807 0.41248 0.41584 0.42271 0.42501 Eigenvalues --- 0.42808 0.43115 0.44720 0.45351 0.46323 Eigenvalues --- 0.46642 0.46858 0.47374 0.47520 0.47531 Eigenvalues --- 0.48230 0.48431 0.49245 0.51681 0.51991 Eigenvalues --- 0.52970 0.54646 0.55538 0.56694 0.61826 Eigenvalues --- 0.63880 0.67266 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.97316920D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.83551945D-04 Quartic linear search produced a step of -0.05581. Iteration 1 RMS(Cart)= 0.00008325 RMS(Int)= 0.00000000 Iteration 2 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 3.30799 0.00000 -0.00000 0.00002 0.00002 3.30800 R2 3.23621 -0.00000 0.00000 -0.00001 -0.00001 3.23620 R3 2.55607 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65582 -0.00000 0.00000 -0.00001 -0.00001 2.65581 R6 1.84680 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73927 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60280 0.00000 -0.00000 0.00001 0.00001 2.60280 R12 2.50158 -0.00000 -0.00000 -0.00000 -0.00000 2.50158 R13 2.50195 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00001 0.00001 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90093 -0.00000 0.00000 -0.00001 -0.00001 2.90092 R19 2.89349 -0.00000 0.00000 -0.00001 -0.00001 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06789 0.00000 0.00000 -0.00000 -0.00000 2.06789 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05956 R24 2.63773 -0.00000 0.00000 -0.00001 -0.00001 2.63772 R25 2.64004 0.00000 -0.00000 0.00001 0.00001 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61779 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62995 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77840 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62142 -0.00000 -0.00000 -0.00000 -0.00000 2.62142 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61976 0.00000 -0.00000 0.00001 0.00001 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65137 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65150 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00001 -0.00001 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00001 -0.00001 1.87046 A3 2.09760 0.00000 -0.00000 0.00001 0.00001 2.09761 A4 1.91003 -0.00000 0.00000 -0.00001 -0.00001 1.91002 A5 2.27514 -0.00000 0.00000 -0.00000 -0.00000 2.27514 A6 1.95735 0.00000 0.00000 -0.00000 -0.00000 1.95735 A7 1.79328 0.00000 0.00000 0.00001 0.00001 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91904 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00001 0.00001 1.92597 A15 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97196 -0.00000 0.00000 -0.00001 -0.00001 1.97195 A17 1.85471 -0.00000 0.00000 -0.00001 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00001 -0.00001 1.91966 A19 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87206 0.00000 -0.00000 0.00001 0.00001 1.87207 A21 1.94728 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89236 0.00000 -0.00000 -0.00000 -0.00000 1.89236 A23 1.87716 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89521 A25 1.94494 0.00000 -0.00000 0.00000 0.00000 1.94494 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14867 0.00000 -0.00000 0.00001 0.00001 2.14868 A28 2.10557 -0.00000 0.00000 -0.00001 -0.00001 2.10556 A29 2.02894 -0.00000 0.00000 -0.00001 -0.00001 2.02893 A30 1.92506 0.00000 -0.00000 0.00001 0.00001 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.91999 A33 1.89967 -0.00000 -0.00000 -0.00000 -0.00000 1.89967 A34 1.89646 -0.00000 0.00000 -0.00001 -0.00001 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04167 -0.00000 -0.00000 -0.00001 -0.00001 2.04166 A41 2.15848 0.00000 -0.00000 0.00001 0.00001 2.15848 A42 2.13450 0.00000 -0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00001 0.00001 2.05570 A44 2.09296 -0.00000 0.00000 -0.00001 -0.00001 2.09296 A45 2.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07679 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20638 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11066 -0.00000 -0.00000 0.00000 -0.00000 2.11066 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 -0.00000 0.00000 0.00000 1.92750 A55 2.14420 -0.00000 0.00000 -0.00001 -0.00001 2.14419 A56 2.21147 0.00000 -0.00000 0.00001 0.00001 2.21147 A57 1.92304 0.00000 -0.00000 0.00001 0.00001 1.92305 A58 2.10626 -0.00000 0.00000 -0.00001 -0.00001 2.10626 A59 2.25387 -0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 -0.00000 0.00001 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00245 -0.00000 -0.00000 -0.00001 -0.00001 2.00244 A67 2.12284 0.00000 0.00000 0.00001 0.00001 2.12284 A68 2.15789 0.00000 0.00000 -0.00000 -0.00000 2.15789 A69 2.10987 0.00000 0.00000 -0.00000 0.00000 2.10987 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 -0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A78 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 0.00000 0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14119 A85 3.14126 0.00000 -0.00000 0.00001 0.00001 3.14127 D1 0.00669 -0.00000 -0.00001 -0.00003 -0.00004 0.00665 D2 3.12055 -0.00000 -0.00000 0.00001 0.00001 3.12056 D3 -0.00416 0.00000 0.00001 0.00001 0.00002 -0.00414 D4 3.13425 0.00000 0.00000 -0.00001 -0.00001 3.13424 D5 -2.80055 0.00000 0.00000 0.00000 0.00001 -2.80054 D6 -0.72127 0.00000 0.00001 -0.00000 0.00000 -0.72127 D7 1.40173 0.00000 0.00000 0.00001 0.00001 1.40174 D8 3.11272 0.00000 0.00000 0.00001 0.00001 3.11274 D9 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00080 D10 -0.98391 0.00000 0.00000 -0.00001 -0.00001 -0.98392 D11 1.10240 -0.00000 0.00000 -0.00002 -0.00002 1.10238 D12 -3.12188 0.00000 0.00000 -0.00002 -0.00002 -3.12190 D13 2.12295 -0.00000 0.00000 -0.00001 -0.00001 2.12294 D14 -2.07393 -0.00000 0.00000 -0.00002 -0.00001 -2.07394 D15 -0.01501 -0.00000 0.00000 -0.00002 -0.00002 -0.01503 D16 -0.00423 -0.00000 -0.00000 -0.00000 -0.00000 -0.00424 D17 -3.13890 -0.00000 -0.00000 -0.00001 -0.00001 -3.13891 D18 -3.11399 -0.00000 -0.00000 -0.00000 -0.00001 -3.11400 D19 0.03452 -0.00000 -0.00000 -0.00001 -0.00001 0.03451 D20 -0.00721 0.00000 0.00000 0.00004 0.00005 -0.00717 D21 -3.11950 0.00000 0.00000 -0.00000 -0.00000 -3.11950 D22 0.00397 -0.00000 -0.00000 -0.00003 -0.00003 0.00394 D23 -3.13450 -0.00000 -0.00000 -0.00001 -0.00001 -3.13452 D24 0.00566 -0.00000 -0.00000 -0.00002 -0.00002 0.00565 D25 -3.14069 -0.00000 -0.00000 -0.00000 -0.00000 -3.14069 D26 0.00714 0.00000 0.00000 -0.00001 -0.00001 0.00713 D27 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D28 -0.00812 0.00000 0.00000 0.00001 0.00002 -0.00811 D29 3.13834 -0.00000 -0.00000 0.00000 0.00000 3.13834 D30 -0.91883 -0.00000 -0.00000 -0.00002 -0.00002 -0.91885 D31 1.25053 -0.00000 -0.00000 -0.00003 -0.00003 1.25050 D32 -2.98440 -0.00000 -0.00000 -0.00002 -0.00002 -2.98442 D33 -2.98905 0.00000 -0.00000 -0.00001 -0.00001 -2.98906 D34 -0.81969 0.00000 -0.00000 -0.00002 -0.00003 -0.81971 D35 1.22857 0.00000 -0.00000 -0.00002 -0.00002 1.22855 D36 1.17735 -0.00000 -0.00000 -0.00002 -0.00002 1.17733 D37 -2.93647 -0.00000 -0.00000 -0.00003 -0.00003 -2.93651 D38 -0.88821 -0.00000 -0.00000 -0.00002 -0.00003 -0.88824 D39 1.15919 -0.00000 -0.00000 -0.00001 -0.00001 1.15918 D40 -0.92542 0.00000 -0.00000 -0.00000 -0.00000 -0.92543 D41 -3.02539 0.00000 -0.00000 -0.00000 -0.00000 -3.02540 D42 -3.07327 -0.00000 -0.00000 -0.00001 -0.00001 -3.07328 D43 1.12530 -0.00000 -0.00000 -0.00001 -0.00001 1.12529 D44 -0.97467 -0.00000 -0.00000 -0.00001 -0.00001 -0.97468 D45 -0.96734 -0.00000 -0.00000 -0.00001 -0.00001 -0.96735 D46 -3.05196 0.00000 -0.00000 -0.00001 -0.00001 -3.05197 D47 1.13126 0.00000 -0.00000 -0.00000 -0.00001 1.13125 D48 -3.09628 -0.00000 -0.00000 -0.00001 -0.00001 -3.09629 D49 0.05107 0.00000 -0.00000 0.00000 0.00000 0.05107 D50 1.12691 -0.00000 -0.00000 -0.00001 -0.00001 1.12690 D51 -2.00894 0.00000 -0.00000 0.00001 0.00001 -2.00893 D52 -0.98568 -0.00000 -0.00000 -0.00001 -0.00001 -0.98569 D53 2.16166 -0.00000 -0.00000 0.00001 0.00001 2.16167 D54 1.12723 -0.00000 0.00000 -0.00004 -0.00004 1.12719 D55 -0.97557 -0.00000 0.00000 -0.00005 -0.00004 -0.97562 D56 -3.06420 -0.00000 0.00000 -0.00004 -0.00004 -3.06425 D57 -1.07139 0.00000 0.00000 -0.00003 -0.00003 -1.07141 D58 3.10899 0.00000 0.00000 -0.00003 -0.00003 3.10896 D59 1.02036 0.00000 0.00000 -0.00003 -0.00003 1.02033 D60 -3.11781 -0.00000 0.00000 -0.00004 -0.00004 -3.11786 D61 1.06256 -0.00000 0.00000 -0.00005 -0.00005 1.06252 D62 -1.02607 -0.00000 0.00000 -0.00005 -0.00005 -1.02611 D63 1.93436 -0.00000 0.00000 -0.00008 -0.00008 1.93428 D64 -1.23852 0.00000 0.00001 -0.00004 -0.00003 -1.23854 D65 -2.16738 -0.00000 0.00000 -0.00009 -0.00009 -2.16746 D66 0.94293 0.00000 0.00001 -0.00004 -0.00003 0.94290 D67 -0.10367 -0.00000 0.00000 -0.00008 -0.00008 -0.10375 D68 3.00664 0.00000 0.00001 -0.00003 -0.00003 3.00661 D69 -0.00044 -0.00000 -0.00000 0.00001 0.00001 -0.00043 D70 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14106 D71 3.13564 -0.00000 0.00000 -0.00001 -0.00001 3.13563 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14047 -0.00000 0.00000 -0.00001 -0.00001 3.14046 D74 0.00735 -0.00000 0.00000 -0.00001 -0.00001 0.00734 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 -0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 0.00000 -0.00000 0.00001 0.00001 -3.13851 D78 0.00312 0.00000 -0.00000 0.00001 0.00001 0.00312 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13941 0.00000 -0.00000 0.00000 0.00000 -3.13941 D81 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00813 D85 0.00114 -0.00000 -0.00000 0.00001 0.00000 0.00114 D86 -3.13692 0.00000 -0.00000 0.00004 0.00003 -3.13688 D87 3.13934 -0.00000 -0.00000 -0.00002 -0.00002 3.13932 D88 0.00129 0.00000 0.00000 0.00001 0.00001 0.00130 D89 -3.05977 -0.00000 -0.00001 0.00013 0.00012 -3.05965 D90 0.08239 -0.00000 -0.00001 0.00013 0.00012 0.08251 D91 0.08534 0.00000 -0.00001 0.00016 0.00015 0.08549 D92 -3.05569 0.00000 -0.00001 0.00015 0.00014 -3.05554 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 -0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13732 -0.00000 -0.00000 0.00001 0.00001 -3.13732 D102 0.01054 -0.00000 -0.00000 0.00001 0.00001 0.01055 D103 0.00372 -0.00000 -0.00000 0.00001 0.00001 0.00372 D104 -3.13161 -0.00000 -0.00000 0.00002 0.00002 -3.13160 D105 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13809 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00296 D108 3.14054 0.00000 0.00000 -0.00001 -0.00001 3.14053 D109 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D111 3.13349 -0.00000 0.00000 -0.00001 -0.00001 3.13348 D112 -0.00512 0.00000 0.00000 -0.00001 -0.00001 -0.00512 D113 0.00044 -0.00000 -0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13797 -0.00000 0.00000 -0.00001 -0.00001 3.13797 D120 -0.00252 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00139 0.00000 -0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-6.017400D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717740 2.570983 2 9 0 -3.569009 -1.119639 1.742147 3 9 0 -7.011792 -1.113164 -1.426412 4 8 0 -0.871383 0.272977 -1.265616 5 7 0 -2.120230 2.042569 0.712763 6 7 0 1.547366 -1.021891 0.237510 7 7 0 -1.811867 2.737013 -0.404677 8 7 0 -3.472842 3.764898 0.721282 9 7 0 8.645975 0.961794 -1.665458 10 6 0 -1.558775 -0.215633 -0.141391 11 6 0 -0.888467 -1.567519 0.262975 12 6 0 -1.430009 0.804232 1.014995 13 6 0 -3.037053 -0.461452 -0.474262 14 6 0 -0.806279 -2.524908 -0.929132 15 6 0 0.476050 -1.387692 0.873723 16 6 0 -3.968792 -0.897376 0.469218 17 6 0 -3.518200 -0.259408 -1.770192 18 6 0 2.649599 -0.972703 1.061975 19 6 0 -5.304894 -1.123416 0.181587 20 6 0 -4.850700 -0.472852 -2.110384 21 6 0 -3.111757 2.667191 1.367483 22 6 0 2.402360 -1.318729 2.368190 23 6 0 -5.723379 -0.901742 -1.122269 24 6 0 3.944602 -0.566125 0.496878 25 6 0 -2.653263 3.757818 -0.355717 26 6 0 5.123479 -0.588416 1.258167 27 6 0 4.012503 -0.142312 -0.838898 28 6 0 6.332610 -0.196479 0.708037 29 6 0 5.216796 0.251348 -1.400550 30 6 0 6.386738 0.227391 -0.628422 31 6 0 7.631999 0.632104 -1.200337 32 1 0 -1.531326 -2.011247 1.029325 33 1 0 -0.370774 1.027243 1.166529 34 1 0 -1.849682 0.411547 1.941008 35 1 0 -0.150373 -2.115540 -1.698759 36 1 0 -1.797075 -2.689021 -1.360440 37 1 0 -0.407243 -3.490205 -0.606770 38 1 0 -1.063171 1.229226 -1.327925 39 1 0 -2.812945 0.067647 -2.525811 40 1 0 -5.990707 -1.460079 0.949782 41 1 0 -5.210909 -0.312638 -3.120308 42 1 0 -3.526397 2.297310 2.294928 43 1 0 3.085497 -1.357222 3.204609 44 1 0 -2.666455 4.519242 -1.123555 45 1 0 5.103854 -0.920119 2.290986 46 1 0 3.102720 -0.125602 -1.428285 47 1 0 7.237864 -0.218588 1.305308 48 1 0 5.257970 0.578725 -2.434042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751011 4.678949 0.000000 4 O 4.616195 4.273546 6.296973 0.000000 5 N 5.082073 3.627416 6.201782 2.933438 0.000000 6 N 2.562443 5.333927 8.719872 3.128326 4.802921 7 N 5.937952 4.750806 6.550345 2.774383 1.351300 8 N 7.162940 4.991003 6.397831 4.786320 2.189988 9 N 9.353279 12.851069 15.796464 9.550626 11.078592 10 C 3.865332 2.899307 5.673821 1.405393 2.478768 11 C 2.834070 3.094164 6.368326 2.392552 3.840870 12 C 3.678464 2.967380 6.386953 2.407380 1.449561 13 C 5.018836 2.372479 4.138825 2.419866 2.918855 14 C 3.914376 4.091844 6.383471 2.818798 5.028333 15 C 1.750521 4.145903 7.837970 3.024925 4.305028 16 C 5.229855 1.352618 3.591633 3.738089 3.481346 17 C 6.259762 3.616505 3.612793 2.746574 3.663125 18 C 2.538323 6.257420 9.977689 4.400763 5.653767 19 C 6.535782 2.334236 2.345052 4.868298 4.521912 20 C 7.404434 4.111333 2.355448 4.135802 4.664008 21 C 5.965256 3.832693 6.107963 4.205324 1.342362 22 C 1.712524 6.007397 10.152218 5.143488 5.873039 23 C 7.496822 3.590776 1.340601 4.994234 5.001899 24 C 3.979659 7.636191 11.137364 5.196555 6.605610 25 C 7.079913 5.387876 6.623415 4.018349 2.089941 26 C 4.704440 8.722143 12.439740 6.561238 7.725987 27 C 4.975677 8.068227 11.082546 4.920051 6.692666 28 C 6.079265 9.998183 13.545082 7.484198 8.744362 29 C 6.293517 9.431146 12.304509 6.089713 7.842609 30 C 6.767550 10.322353 13.489051 7.286180 8.801259 31 C 8.192394 11.712787 14.749159 8.511213 10.037696 32 H 2.768464 2.335644 6.072290 3.304536 4.108582 33 H 3.280568 3.894758 7.443642 2.595160 2.073014 34 H 3.418444 2.310878 6.349145 3.355399 2.059615 35 H 4.381605 4.951638 6.939597 2.532288 5.194771 36 H 4.783703 3.902404 5.448023 3.104727 5.175959 37 H 3.818047 4.597147 7.066980 3.848512 5.940293 38 H 5.212616 4.606704 6.393949 0.977280 2.437890 39 H 6.469540 4.494078 4.498145 2.323772 3.855974 40 H 6.937089 2.570673 2.609457 5.841142 5.225448 41 H 8.360020 5.195243 2.598712 4.755451 5.458180 42 H 5.871878 3.461636 6.134141 4.881034 2.132005 43 H 2.447240 6.817455 11.111308 6.188486 6.698318 44 H 8.013573 6.389352 7.120229 4.612291 3.131187 45 H 4.435786 8.692502 12.674589 7.055236 7.965909 46 H 4.905848 7.453303 10.162610 3.997353 6.046839 47 H 6.778646 10.853166 14.536687 8.521219 9.645614 48 H 7.116992 9.911637 12.426781 6.247214 8.153715 6 7 8 9 10 6 N 0.000000 7 N 5.081950 0.000000 8 N 6.953407 2.254588 0.000000 9 N 7.612262 10.682108 12.665688 0.000000 10 C 3.231367 2.975146 4.500276 10.384895 0.000000 11 C 2.496326 4.452799 5.943375 10.050963 1.562184 12 C 3.578264 2.428359 3.609013 10.427613 1.547234 13 C 4.673073 3.425799 4.413759 11.829527 1.535101 14 C 3.026510 5.382757 7.028234 10.101702 2.553338 15 C 1.298575 4.886928 6.493548 8.872159 2.558259 16 C 5.522426 4.315646 4.695349 12.928484 2.577944 17 C 5.502019 3.708738 4.733343 12.225770 2.548384 18 C 1.377345 5.984792 7.748884 6.865690 4.442032 19 C 6.853240 5.239069 5.248171 14.226258 3.868047 20 C 6.837346 4.737845 5.279711 13.580000 3.844459 21 C 6.049265 2.198895 1.323978 12.261785 3.605431 22 C 2.314935 6.472831 7.941886 7.775206 4.817199 23 C 7.397782 5.390306 5.499194 14.499867 4.333220 24 C 2.453922 6.697795 8.592240 5.395659 5.551341 25 C 6.390839 1.323777 1.353398 11.713494 4.127003 26 C 3.744092 7.869088 9.650716 4.833085 6.837415 27 C 2.830056 6.511709 8.586666 4.834388 5.615250 28 C 4.878653 8.727887 10.575423 3.510944 7.936992 29 C 4.215340 7.521463 9.610256 3.512005 6.907381 30 C 5.072481 8.577027 10.561580 2.592092 7.972744 31 C 6.467291 9.708261 11.697201 1.163263 9.290336 32 H 3.329285 4.968001 6.101493 10.939757 2.143725 33 H 2.956567 2.732902 4.161229 9.451254 2.160264 34 H 4.061599 3.303250 3.920120 11.111624 2.194166 35 H 2.797771 5.289847 7.174604 9.319165 2.831720 36 H 4.064241 5.509587 6.985330 11.067013 2.767764 37 H 3.259736 6.386866 7.987373 10.144056 3.502203 38 H 3.785898 1.919988 4.054059 9.718692 1.934193 39 H 5.275922 3.553432 4.964750 11.525908 2.708994 40 H 7.584318 6.075594 5.804502 15.064442 4.730890 41 H 7.579728 5.313051 5.865577 13.991212 4.713963 42 H 6.402589 3.228129 2.152451 12.869923 4.015230 43 H 3.358864 7.333068 8.684171 7.746890 5.836797 44 H 7.093162 2.103199 2.150051 11.870980 4.960912 45 H 4.108007 8.274564 9.898134 5.633974 7.127649 46 H 2.448946 5.778885 7.936917 5.653879 4.836708 47 H 5.845276 9.672500 11.442398 3.493068 8.914808 48 H 4.844352 7.665451 9.815032 3.495145 7.235694 11 12 13 14 15 11 C 0.000000 12 C 2.546371 0.000000 13 C 2.526524 2.530303 0.000000 14 C 1.531165 3.905361 3.072639 0.000000 15 C 1.505742 2.908187 3.875161 2.487552 0.000000 16 C 3.159118 3.104635 1.395823 3.821744 4.490061 17 C 3.572173 3.639937 1.397054 3.632408 4.921112 18 C 3.675611 4.450046 5.912648 4.279829 2.220804 19 C 4.439445 4.407394 2.451823 4.841013 5.828224 20 C 4.746621 4.806252 2.442609 4.686537 6.173823 21 C 4.908740 2.534392 3.631255 6.127607 5.436749 22 C 3.914508 4.585319 6.196908 4.756318 2.439028 23 C 5.073316 5.090311 2.798235 5.181683 6.530930 24 C 4.941261 5.570707 7.049651 5.333030 3.584388 25 C 5.644156 3.478343 4.238347 6.573644 6.146576 26 C 6.171916 6.704238 8.343363 6.610319 4.731304 27 C 5.221576 5.826990 7.066191 5.376390 4.121959 28 C 7.363545 7.832873 9.447678 7.685418 5.978774 29 C 6.584059 7.093699 8.336193 6.648855 5.507581 30 C 7.546185 8.008440 9.450191 7.707469 6.308817 31 C 8.920648 9.330451 10.749498 9.013590 7.719385 32 H 1.094283 2.817338 2.632462 2.150603 2.107745 33 H 2.795926 1.093012 3.466619 4.147196 2.575802 34 H 2.767025 1.089874 2.829400 4.236644 3.128160 35 H 2.166451 4.186526 3.545183 1.090927 2.745875 36 H 2.172282 4.240312 2.699060 1.092994 3.442679 37 H 2.164429 4.703016 4.013328 1.093135 2.718939 38 H 3.222307 2.409245 2.735569 3.783986 3.750295 39 H 3.762274 3.871999 2.130498 3.646565 4.948973 40 H 5.149378 5.092280 3.427715 5.616268 6.467609 41 H 5.630705 5.713434 3.427733 5.394085 7.032036 42 H 5.101413 2.874431 3.939371 6.406824 5.623046 43 H 4.948720 5.464073 7.198758 5.796311 3.499024 44 H 6.490944 4.461333 5.036490 7.288216 6.982573 45 H 6.359235 6.876984 8.609956 6.919117 4.862492 46 H 4.568267 5.232576 6.222521 4.613687 3.713693 47 H 8.303212 8.732839 10.430713 8.661413 6.875696 48 H 7.046911 7.528332 8.586624 6.976562 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371707 0.000000 18 C 6.645309 6.824347 0.000000 19 C 1.385278 2.783564 8.004483 0.000000 20 C 2.759045 1.391706 8.158933 2.425419 0.000000 21 C 3.774590 4.309894 6.821685 4.537059 4.997935 22 C 6.661472 7.300781 1.373702 8.013809 8.566213 23 C 2.368845 2.386464 8.653480 1.387195 1.386321 24 C 7.920372 7.805581 1.470263 9.271631 9.174086 25 C 4.907338 4.345913 7.246242 5.580886 5.079976 26 C 9.131664 9.162850 2.511225 10.497438 10.528283 27 C 8.122953 7.588973 2.482011 9.424322 8.960039 28 C 10.327980 10.157955 3.780525 11.686225 11.536304 29 C 9.444079 8.757720 3.762025 10.728424 10.118439 30 C 10.474107 9.982405 4.273626 11.797247 11.356344 31 C 11.819689 11.200288 5.702436 13.128395 12.564508 32 H 2.737822 3.854077 4.308105 3.968213 4.821066 33 H 4.139581 4.492893 3.623999 5.471835 5.749624 34 H 2.893107 4.123972 4.788775 4.170151 5.118794 35 H 4.556794 3.846114 4.094822 5.575759 4.996092 36 H 3.357677 3.005527 5.346658 4.139295 3.846875 37 H 4.534880 4.633536 4.297302 5.496379 5.577596 38 H 4.024275 2.904961 4.934042 5.079937 4.225481 39 H 3.352230 1.084116 6.617698 3.867614 2.148758 40 H 2.153072 3.866932 8.654767 1.083423 3.411576 41 H 3.843107 2.165851 8.928312 3.401280 1.084143 42 H 3.706070 4.802300 7.096202 4.396661 5.369763 43 H 7.580027 8.340423 2.220077 8.921434 9.592418 44 H 5.794200 4.896846 7.949744 6.364302 5.537667 45 H 9.253770 9.553509 2.745287 10.622284 10.893358 46 H 7.362230 6.631093 2.669138 8.618312 7.990165 47 H 11.258283 11.187193 4.656187 12.625459 12.564433 48 H 9.784729 8.841059 4.629543 11.014213 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877097 0.000000 23 C 5.075109 8.853520 0.000000 24 C 7.810537 2.539041 9.808370 0.000000 25 C 2.090240 7.664876 5.632470 7.934433 0.000000 26 C 8.856074 3.028200 11.109409 1.403499 9.053843 27 C 7.969725 3.776497 9.769567 1.403042 7.738018 28 C 9.890983 4.411623 12.214511 2.425657 9.874915 29 C 9.102918 4.958789 11.004294 2.426308 8.678988 30 C 10.007880 5.219716 12.172664 2.803569 9.708754 31 C 11.232256 6.624896 13.443396 4.232397 10.782860 32 H 4.949737 4.212603 4.840833 5.688379 6.038145 33 H 3.200438 3.825944 6.132696 4.648626 3.870792 34 H 2.647583 4.610444 5.110179 6.051039 4.137417 35 H 6.406727 4.867384 5.732717 4.897992 6.524152 36 H 6.152965 5.780626 4.320527 6.397122 6.580598 37 H 7.008966 4.632447 5.935249 5.357876 7.592198 38 H 3.678271 5.671265 5.128436 5.624143 3.141235 39 H 4.690913 7.285100 3.373465 7.429856 4.283943 40 H 5.049474 8.513250 2.162545 9.985721 6.330033 41 H 5.781530 9.439158 2.145187 9.847419 5.545550 42 H 1.081153 6.944873 5.170871 8.200492 3.149820 43 H 7.614256 1.080627 9.824746 2.948848 8.471890 44 H 3.135866 8.483341 6.223492 8.496636 1.081442 45 H 9.012099 2.731834 11.352516 2.165179 9.437213 46 H 7.364492 4.040703 8.865442 2.146876 7.025859 47 H 10.744591 5.071698 13.204304 3.408800 10.789124 48 H 9.426857 5.900531 11.158072 3.409678 8.775744 26 27 28 29 30 26 C 0.000000 27 C 2.414738 0.000000 28 C 1.385011 2.789057 0.000000 29 C 2.789747 1.385908 2.427288 0.000000 30 C 2.412588 2.412047 1.403110 1.401970 0.000000 31 C 3.718411 3.719019 2.452927 2.453215 1.428829 32 H 6.809056 6.141435 8.077011 7.520690 8.393769 33 H 5.727614 4.960113 6.829573 6.197810 7.037441 34 H 7.077511 6.511517 8.296976 7.818362 8.629861 35 H 6.236107 4.686419 7.176666 5.873465 7.026291 36 H 7.691795 6.364663 8.751180 7.605377 8.718721 37 H 6.518225 5.549453 7.615968 6.801406 7.744622 38 H 6.947397 5.280410 7.802266 6.356061 7.549445 39 H 8.816787 7.033954 9.704057 8.110284 9.394667 40 H 11.152579 10.246955 12.390289 11.578478 12.591244 41 H 11.227051 9.502904 12.162342 10.583604 11.874618 42 H 9.177289 8.521012 10.292581 9.710095 10.540436 43 H 2.921142 4.322650 4.257222 5.323291 5.301068 44 H 9.614772 8.149822 10.323561 8.968684 10.031223 45 H 1.084955 3.404733 2.130545 3.874600 3.389029 46 H 3.393330 1.084141 3.873123 2.147598 3.398405 47 H 2.147002 3.873808 1.084761 3.409871 2.159311 48 H 3.874624 2.148386 3.410051 1.084885 2.158197 31 32 33 34 35 31 C 0.000000 32 H 9.794142 0.000000 33 H 8.354793 3.255476 0.000000 34 H 9.990944 2.608150 1.779344 0.000000 35 H 8.268209 3.059469 4.258583 4.745705 0.000000 36 H 9.998146 2.498195 4.714926 4.529442 1.776223 37 H 9.054013 2.475416 4.853169 4.878060 1.774296 38 H 8.716582 4.034409 2.596634 3.460219 3.486858 39 H 10.543830 4.313159 4.529724 4.582424 3.541131 40 H 13.949134 4.494017 6.149584 4.651193 6.446231 41 H 13.019950 5.800350 6.602966 6.118759 5.557003 42 H 11.810994 4.913830 3.583896 2.548085 6.842538 43 H 6.635635 5.145353 4.667467 5.392700 5.923590 44 H 11.007901 6.969268 4.765364 5.189588 7.119119 45 H 4.581512 6.841634 5.918461 7.088546 6.704774 46 H 4.597873 5.574037 4.486343 6.013897 3.823039 47 H 2.675309 8.954802 7.711208 9.131521 8.198103 48 H 2.675983 8.049684 6.696868 8.347917 6.086861 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986519 4.819059 0.000000 39 H 3.160586 4.704087 2.417831 0.000000 40 H 4.943073 6.141606 6.058128 4.950945 0.000000 41 H 4.516481 6.284108 4.774276 2.499655 4.300040 42 H 6.419952 7.186397 4.509252 5.359099 4.690439 43 H 6.815634 5.592447 6.666710 8.346232 9.352662 44 H 7.264365 8.338006 3.665582 4.669526 7.148542 45 H 8.005295 6.736061 7.466485 9.319492 11.188372 46 H 5.530255 4.931053 4.381813 6.019718 9.493495 47 H 9.738551 8.532712 8.828208 10.760026 13.291455 48 H 7.848850 7.210392 6.450076 8.087602 11.922236 41 42 43 44 45 41 H 0.000000 42 H 6.242932 0.000000 43 H 10.484564 7.609222 0.000000 44 H 5.814493 4.166835 9.292512 0.000000 45 H 11.663853 9.210489 2.258214 10.080845 0.000000 46 H 8.486128 7.979851 4.793839 7.412882 4.297531 47 H 13.212376 11.098577 4.705952 11.244640 2.453101 48 H 10.529147 10.123330 6.345227 8.946595 4.959452 46 47 48 46 H 0.000000 47 H 4.957881 0.000000 48 H 2.480469 4.305627 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): 0.2739882 0.0624911 0.0595342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1699978145 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000002 0.000007 -0.000006 Rot= 1.000000 0.000004 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1629 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3536 231. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0073 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 0.000001680 -0.000003466 -0.000001234 2 9 0.000000713 -0.000001930 -0.000000052 3 9 -0.000001091 0.000001421 -0.000000134 4 8 -0.000001016 0.000002744 0.000001398 5 7 -0.000000851 0.000002046 0.000002287 6 7 -0.000001322 -0.000002295 -0.000000546 7 7 0.000000063 0.000000423 0.000003272 8 7 0.000001037 -0.000000885 0.000006286 9 7 -0.000000931 0.000001642 -0.000000074 10 6 -0.000000592 -0.000000555 -0.000000167 11 6 0.000000730 -0.000000092 -0.000001971 12 6 0.000000187 -0.000001818 0.000000358 13 6 0.000000164 0.000000362 0.000002161 14 6 -0.000000544 0.000002074 -0.000001656 15 6 0.000000109 0.000000614 -0.000003575 16 6 0.000002056 -0.000000270 -0.000001441 17 6 -0.000000386 0.000002113 0.000000432 18 6 0.000002320 0.000000123 -0.000000618 19 6 -0.000002399 -0.000000346 -0.000002008 20 6 -0.000000034 0.000002262 0.000000095 21 6 -0.000000679 -0.000002791 0.000003923 22 6 -0.000000340 -0.000002552 -0.000002436 23 6 0.000000931 0.000000556 0.000002511 24 6 -0.000000654 -0.000000859 -0.000001862 25 6 0.000000758 -0.000001575 0.000003199 26 6 -0.000000449 -0.000001086 -0.000002322 27 6 -0.000000151 0.000000349 0.000001200 28 6 0.000000110 -0.000000157 -0.000003023 29 6 0.000000300 0.000001819 -0.000000681 30 6 -0.000000376 0.000000238 0.000000418 31 6 0.000000982 0.000002375 -0.000001885 32 1 0.000000073 -0.000002042 -0.000001697 33 1 0.000000097 -0.000000997 0.000001273 34 1 0.000000212 -0.000002283 0.000001332 35 1 -0.000000429 0.000001631 -0.000002079 36 1 -0.000000498 0.000001155 -0.000002786 37 1 0.000000319 0.000000309 -0.000003915 38 1 0.000000515 0.000001420 0.000001325 39 1 -0.000000875 0.000002627 0.000000525 40 1 0.000000700 -0.000001152 -0.000000170 41 1 -0.000000431 0.000003298 0.000001023 42 1 0.000000188 -0.000002925 0.000003704 43 1 0.000000579 -0.000003431 -0.000001895 44 1 -0.000000513 0.000001301 0.000005767 45 1 0.000000529 -0.000002560 -0.000001621 46 1 -0.000000604 0.000001680 -0.000000936 47 1 0.000000167 -0.000001275 -0.000001659 48 1 -0.000000352 0.000002760 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000001749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001685 RMS 0.000000479 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= -6.46D-10 DEPred=-6.02D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.60D-04 DXMaxT set to 3.50D-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 --- 0.00044 0.00244 0.00317 0.00363 0.00495 Eigenvalues --- 0.00713 0.00975 0.01327 0.01429 0.01487 Eigenvalues --- 0.01787 0.01816 0.01949 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02158 0.02164 0.02171 Eigenvalues --- 0.02172 0.02186 0.02202 0.02206 0.02229 Eigenvalues --- 0.02237 0.02261 0.02268 0.02284 0.02443 Eigenvalues --- 0.02506 0.02566 0.02869 0.02938 0.03889 Eigenvalues --- 0.04844 0.04898 0.05126 0.05517 0.05596 Eigenvalues --- 0.05685 0.05915 0.05962 0.06428 0.06853 Eigenvalues --- 0.06963 0.08179 0.08664 0.09360 0.12527 Eigenvalues --- 0.14652 0.15293 0.15915 0.15960 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16010 Eigenvalues --- 0.16020 0.16089 0.16143 0.17051 0.17253 Eigenvalues --- 0.17881 0.18865 0.20328 0.21567 0.21999 Eigenvalues --- 0.22555 0.22718 0.23433 0.23575 0.24111 Eigenvalues --- 0.24224 0.24543 0.24708 0.24957 0.25015 Eigenvalues --- 0.25106 0.25538 0.25868 0.26226 0.26687 Eigenvalues --- 0.27042 0.27991 0.28759 0.29358 0.30669 Eigenvalues --- 0.31881 0.32754 0.33791 0.34437 0.34478 Eigenvalues --- 0.34495 0.34598 0.34802 0.35094 0.35189 Eigenvalues --- 0.35398 0.35407 0.35463 0.35480 0.35541 Eigenvalues --- 0.35607 0.35614 0.35753 0.35982 0.36177 Eigenvalues --- 0.36859 0.41414 0.41588 0.42125 0.42353 Eigenvalues --- 0.42840 0.43634 0.44453 0.45324 0.46310 Eigenvalues --- 0.46643 0.47083 0.47326 0.47515 0.47649 Eigenvalues --- 0.48303 0.48494 0.49283 0.50481 0.52234 Eigenvalues --- 0.52928 0.53694 0.55518 0.56645 0.62313 Eigenvalues --- 0.64779 0.66703 1.26753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.65726969D-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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.36574637D-04 Quartic linear search produced a step of -0.00312. Iteration 1 RMS(Cart)= 0.00006418 RMS(Int)= 0.00000000 Iteration 2 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 3.30800 0.00000 -0.00000 0.00001 0.00001 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65580 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 -0.00000 -0.00000 0.00000 0.00000 2.73927 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60280 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50158 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55756 R15 2.19825 -0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06789 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62142 -0.00000 0.00000 -0.00000 -0.00000 2.62142 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87046 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27514 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95735 0.00000 0.00000 0.00000 0.00000 1.95735 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91904 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87208 A21 1.94727 -0.00000 0.00000 -0.00001 -0.00001 1.94727 A22 1.89236 0.00000 0.00000 -0.00000 -0.00000 1.89236 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89521 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94494 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 0.00000 1.93099 A32 1.91999 0.00000 0.00000 0.00000 0.00000 1.91999 A33 1.89967 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 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0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 -0.00000 2.08527 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12877 A63 2.12581 0.00000 -0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12284 0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15789 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10987 0.00000 -0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.640657D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749375 -1.717648 2.571019 2 9 0 -3.569032 -1.119675 1.742120 3 9 0 -7.011747 -1.113214 -1.426515 4 8 0 -0.871366 0.273039 -1.265554 5 7 0 -2.120293 2.042575 0.712809 6 7 0 1.547382 -1.021889 0.237519 7 7 0 -1.811918 2.737031 -0.404619 8 7 0 -3.472937 3.764876 0.721313 9 7 0 8.646006 0.961661 -1.665534 10 6 0 -1.558776 -0.215601 -0.141356 11 6 0 -0.888458 -1.567485 0.263004 12 6 0 -1.430054 0.804249 1.015047 13 6 0 -3.037041 -0.461438 -0.474262 14 6 0 -0.806269 -2.524869 -0.929104 15 6 0 0.476061 -1.387650 0.873745 16 6 0 -3.968791 -0.897398 0.469186 17 6 0 -3.518164 -0.259382 -1.770201 18 6 0 2.649616 -0.972673 1.061983 19 6 0 -5.304884 -1.123461 0.181523 20 6 0 -4.850651 -0.472848 -2.110425 21 6 0 -3.111855 2.667164 1.367506 22 6 0 2.402370 -1.318636 2.368212 23 6 0 -5.723345 -0.901774 -1.122338 24 6 0 3.944620 -0.566130 0.496868 25 6 0 -2.653336 3.757817 -0.355671 26 6 0 5.123504 -0.588427 1.258146 27 6 0 4.012518 -0.142344 -0.838915 28 6 0 6.332638 -0.196520 0.707997 29 6 0 5.216813 0.251285 -1.400586 30 6 0 6.386761 0.227323 -0.628469 31 6 0 7.632024 0.632003 -1.200403 32 1 0 -1.531312 -2.011220 1.029354 33 1 0 -0.370827 1.027281 1.166605 34 1 0 -1.849738 0.411547 1.941047 35 1 0 -0.150387 -2.115486 -1.698744 36 1 0 -1.797069 -2.689008 -1.360394 37 1 0 -0.407202 -3.490156 -0.606752 38 1 0 -1.063157 1.229288 -1.327848 39 1 0 -2.812902 0.067699 -2.525801 40 1 0 -5.990705 -1.460150 0.949699 41 1 0 -5.210840 -0.312623 -3.120355 42 1 0 -3.526511 2.297260 2.294935 43 1 0 3.085503 -1.357091 3.204637 44 1 0 -2.666523 4.519250 -1.123501 45 1 0 5.103884 -0.920114 2.290970 46 1 0 3.102730 -0.125629 -1.428295 47 1 0 7.237896 -0.218636 1.305260 48 1 0 5.257984 0.578642 -2.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437712 0.000000 3 F 8.751037 4.678951 0.000000 4 O 4.616160 4.273542 6.296974 0.000000 5 N 5.082049 3.627417 6.201777 2.933427 0.000000 6 N 2.562444 5.333955 8.719865 3.128324 4.802987 7 N 5.937913 4.750802 6.550335 2.774365 1.351299 8 N 7.162918 4.991004 6.397821 4.786307 2.189986 9 N 9.353281 12.851118 15.796439 9.550631 11.078722 10 C 3.865318 2.899303 5.673820 1.405391 2.478762 11 C 2.834075 3.094155 6.368321 2.392553 3.840869 12 C 3.678441 2.967380 6.386954 2.407375 1.449561 13 C 5.018839 2.372476 4.138827 2.419865 2.918844 14 C 3.914396 4.091805 6.383427 2.818817 5.028328 15 C 1.750525 4.145921 7.837971 3.024905 4.305044 16 C 5.229877 1.352619 3.591634 3.738087 3.481342 17 C 6.259762 3.616503 3.612793 2.746576 3.663112 18 C 2.538324 6.257457 9.977690 4.400743 5.653819 19 C 6.535810 2.334237 2.345053 4.868298 4.521910 20 C 7.404441 4.111331 2.355449 4.135803 4.663996 21 C 5.965243 3.832688 6.107943 4.205311 1.342363 22 C 1.712522 6.007430 10.152229 5.143446 5.873038 23 C 7.496842 3.590775 1.340601 4.994237 5.001894 24 C 3.979659 7.636232 11.137355 5.196543 6.605690 25 C 7.079878 5.387871 6.623398 4.018330 2.089938 26 C 4.704442 8.722192 12.439740 6.561223 7.726070 27 C 4.975675 8.068260 11.082522 4.920050 6.692764 28 C 6.079268 9.998234 13.545076 7.484188 8.744461 29 C 6.293516 9.431182 12.304479 6.089715 7.842721 30 C 6.767552 10.322399 13.489030 7.286177 8.801371 31 C 8.192395 11.712834 14.749134 8.511213 10.037818 32 H 2.768475 2.335635 6.072304 3.304538 4.108571 33 H 3.280528 3.894760 7.443642 2.595152 2.073013 34 H 3.418440 2.310884 6.349150 3.355397 2.059617 35 H 4.381635 4.951597 6.939518 2.532295 5.194765 36 H 4.783715 3.902340 5.447970 3.104778 5.175956 37 H 3.818073 4.597125 7.066958 3.848521 5.940289 38 H 5.212569 4.606706 6.393964 0.977280 2.437879 39 H 6.469533 4.494079 4.498142 2.323779 3.855961 40 H 6.937122 2.570672 2.609461 5.841141 5.225447 41 H 8.360024 5.195241 2.598712 4.755452 5.458167 42 H 5.871875 3.461626 6.134117 4.881020 2.132004 43 H 2.447236 6.817489 11.111323 6.188436 6.698301 44 H 8.013534 6.389349 7.120213 4.612274 3.131185 45 H 4.435790 8.692556 12.674601 7.055218 7.965981 46 H 4.905845 7.453326 10.162577 3.997357 6.046933 47 H 6.778649 10.853221 14.536685 8.521207 9.645713 48 H 7.116991 9.911668 12.426740 6.247222 8.153834 6 7 8 9 10 6 N 0.000000 7 N 5.081999 0.000000 8 N 6.953473 2.254589 0.000000 9 N 7.612263 10.682230 12.665853 0.000000 10 C 3.231387 2.975135 4.500268 10.384924 0.000000 11 C 2.496325 4.452792 5.943370 10.050962 1.562185 12 C 3.578332 2.428357 3.609011 10.427717 1.547233 13 C 4.673079 3.425782 4.413745 11.829536 1.535099 14 C 3.026488 5.382751 7.028221 10.101670 2.553337 15 C 1.298574 4.886927 6.493562 8.872159 2.558259 16 C 5.522439 4.315636 4.695343 12.928505 2.577942 17 C 5.502010 3.708717 4.733323 12.225749 2.548383 18 C 1.377346 5.984823 7.748940 6.865690 4.442042 19 C 6.853248 5.239062 5.248166 14.226268 3.868047 20 C 6.837332 4.737827 5.279692 13.579967 3.844457 21 C 6.049337 2.198897 1.323978 12.261949 3.605421 22 C 2.314934 6.472809 7.941889 7.775208 4.817187 23 C 7.397777 5.390296 5.499183 14.499852 4.333220 24 C 2.453921 6.697856 8.592330 5.395661 5.551357 25 C 6.390892 1.323776 1.353400 11.713640 4.126990 26 C 3.744091 7.869151 9.650815 4.833084 6.837431 27 C 2.830054 6.511794 8.586776 4.834391 5.615271 28 C 4.878653 8.727968 10.575544 3.510941 7.937013 29 C 4.215339 7.521565 9.610386 3.512008 6.907405 30 C 5.072480 8.577125 10.561715 2.592093 7.972767 31 C 6.467291 9.708371 11.697352 1.163263 9.290362 32 H 3.329285 4.967988 6.101482 10.939756 2.143726 33 H 2.956657 2.732898 4.161226 9.451381 2.160264 34 H 4.061672 3.303249 3.920120 11.111738 2.194169 35 H 2.797765 5.289836 7.174585 9.319146 2.831709 36 H 4.064229 5.509594 6.985318 11.066992 2.767775 37 H 3.259683 6.386858 7.987364 10.143977 3.502203 38 H 3.785906 1.919970 4.054049 9.718720 1.934194 39 H 5.275909 3.553409 4.964727 11.525876 2.708998 40 H 7.584328 6.075588 5.804500 15.064459 4.730888 41 H 7.579705 5.313030 5.865554 13.991158 4.713960 42 H 6.402664 3.228130 2.152453 12.870094 4.015217 43 H 3.358864 7.333027 8.684156 7.746895 5.836779 44 H 7.093208 2.103199 2.150051 11.871123 4.960900 45 H 4.108008 8.274613 9.898222 5.633971 7.127663 46 H 2.448944 5.778971 7.937017 5.653883 4.836729 47 H 5.845275 9.672579 11.442522 3.493064 8.914827 48 H 4.844350 7.665565 9.815172 3.495149 7.235720 11 12 13 14 15 11 C 0.000000 12 C 2.546373 0.000000 13 C 2.526521 2.530299 0.000000 14 C 1.531163 3.905362 3.072615 0.000000 15 C 1.505741 2.908207 3.875161 2.487549 0.000000 16 C 3.159111 3.104635 1.395820 3.821703 4.490070 17 C 3.572172 3.639934 1.397055 3.632389 4.921105 18 C 3.675613 4.450097 5.912653 4.279822 2.220806 19 C 4.439439 4.407395 2.451824 4.840968 5.828233 20 C 4.746617 4.806249 2.442609 4.686505 6.173815 21 C 4.908735 2.534391 3.631235 6.127590 5.436770 22 C 3.914508 4.585322 6.196905 4.756328 2.439029 23 C 5.073311 5.090312 2.798237 5.181642 6.530931 24 C 4.941259 5.570778 7.049655 5.333011 3.584388 25 C 5.644147 3.478340 4.238326 6.573631 6.146578 26 C 6.171916 6.704310 8.343372 6.610301 4.731305 27 C 5.221572 5.827075 7.066192 5.376362 4.121956 28 C 7.363544 7.832957 9.447687 7.685396 5.978775 29 C 6.584055 7.093792 8.336195 6.648823 5.507578 30 C 7.546182 8.008532 9.450196 7.707440 6.308816 31 C 8.920646 9.330550 10.749504 9.013559 7.719385 32 H 1.094283 2.817326 2.632471 2.150600 2.107748 33 H 2.795933 1.093012 3.466616 4.147212 2.575825 34 H 2.767030 1.089875 2.829401 4.236642 3.128193 35 H 2.166451 4.186533 3.545137 1.090927 2.745885 36 H 2.172282 4.240314 2.699042 1.092994 3.442678 37 H 2.164428 4.703018 4.013320 1.093136 2.718925 38 H 3.222308 2.409238 2.735577 3.784003 3.750276 39 H 3.762279 3.871999 2.130501 3.646564 4.948963 40 H 5.149369 5.092279 3.427714 5.616217 6.467618 41 H 5.630700 5.713431 3.427733 5.394057 7.032024 42 H 5.101404 2.874427 3.939347 6.406799 5.623071 43 H 4.948720 5.464060 7.198752 5.796327 3.499025 44 H 6.490936 4.461330 5.036472 7.288206 6.982571 45 H 6.359237 6.877046 8.609968 6.919106 4.862496 46 H 4.568262 5.232659 6.222518 4.613656 3.713688 47 H 8.303211 8.732919 10.430723 8.661391 6.875697 48 H 7.046906 7.528430 8.586623 6.976526 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824336 0.000000 19 C 1.385279 2.783564 8.004499 0.000000 20 C 2.759042 1.391705 8.158921 2.425418 0.000000 21 C 3.774576 4.309869 6.821752 4.537044 4.997909 22 C 6.661489 7.300768 1.373701 8.013830 8.566205 23 C 2.368845 2.386466 8.653482 1.387194 1.386322 24 C 7.920390 7.805565 1.470262 9.271644 9.174065 25 C 4.907326 4.345884 7.246280 5.580874 5.079949 26 C 9.131690 9.162837 2.511225 10.497460 10.528266 27 C 8.122963 7.588950 2.482008 9.424323 8.960007 28 C 10.328006 10.157939 3.780525 11.686245 11.536282 29 C 9.444090 8.757694 3.762024 10.728425 10.118402 30 C 10.474126 9.982383 4.273626 11.797257 11.356314 31 C 11.819709 11.200265 5.702436 13.128403 12.564474 32 H 2.737826 3.854092 4.308109 3.968221 4.821080 33 H 4.139581 4.492890 3.624063 5.471837 5.749620 34 H 2.893112 4.123973 4.788842 4.170157 5.118794 35 H 4.556738 3.846056 4.094833 5.575693 4.996020 36 H 3.357619 3.005527 5.346655 4.139229 3.846853 37 H 4.534860 4.633531 4.297270 5.496355 5.577582 38 H 4.024281 2.904974 4.934025 5.079948 4.225494 39 H 3.352229 1.084116 6.617679 3.867614 2.148755 40 H 2.153072 3.866932 8.654789 1.083423 3.411576 41 H 3.843104 2.165849 8.928291 3.401279 1.084143 42 H 3.706051 4.802273 7.096279 4.396641 5.369734 43 H 7.580044 8.340407 2.220077 8.921457 9.592408 44 H 5.794189 4.896819 7.949773 6.364292 5.537642 45 H 9.253802 9.553502 2.745288 10.622315 10.893351 46 H 7.362233 6.631065 2.669135 8.618304 7.990127 47 H 11.258312 11.187178 4.656187 12.625483 12.564414 48 H 9.784736 8.841029 4.629541 11.014206 10.168328 21 22 23 24 25 21 C 0.000000 22 C 6.877114 0.000000 23 C 5.075088 8.853528 0.000000 24 C 7.810637 2.539041 9.808366 0.000000 25 C 2.090241 7.664860 5.632453 7.934504 0.000000 26 C 8.856183 3.028205 11.109412 1.403499 9.053921 27 C 7.969839 3.776494 9.769549 1.403040 7.738112 28 C 9.891112 4.411628 12.214509 2.425658 9.875014 29 C 9.103050 4.958788 11.004273 2.426309 8.679104 30 C 10.008020 5.219718 12.172651 2.803570 9.708870 31 C 11.232408 6.624900 13.443380 4.232399 10.782992 32 H 4.949722 4.212608 4.840846 5.688380 6.038131 33 H 3.200440 3.825939 6.132696 4.648719 3.870788 34 H 2.647583 4.610470 5.110182 6.051124 4.137415 35 H 6.406710 4.867409 5.732643 4.897990 6.524131 36 H 6.152941 5.780632 4.320477 6.397111 6.580594 37 H 7.008955 4.632451 5.935228 5.357822 7.592185 38 H 3.678259 5.671213 5.128451 5.624140 3.141219 39 H 4.690889 7.285078 3.373465 7.429830 4.283911 40 H 5.049461 8.513279 2.162545 9.985740 6.330024 41 H 5.781502 9.439142 2.145188 9.847386 5.545520 42 H 1.081154 6.944905 5.170846 8.200601 3.149822 43 H 7.614258 1.080627 9.824755 2.948850 8.471856 44 H 3.135866 8.483316 6.223476 8.496699 1.081441 45 H 9.012199 2.731843 11.352528 2.165179 9.437277 46 H 7.364596 4.040698 8.865417 2.146875 7.025950 47 H 10.744723 5.071704 13.204306 3.408800 10.789223 48 H 9.426995 5.900529 11.158042 3.409678 8.775872 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789746 1.385909 2.427287 0.000000 30 C 2.412588 2.412047 1.403109 1.401970 0.000000 31 C 3.718412 3.719020 2.452926 2.453216 1.428830 32 H 6.809058 6.141432 8.077012 7.520687 8.393768 33 H 5.727701 4.960226 6.829674 6.197931 7.037557 34 H 7.077599 6.511608 8.297074 7.818462 8.629964 35 H 6.236108 4.686404 7.176660 5.873444 7.026276 36 H 7.691783 6.364648 8.751164 7.605358 8.718702 37 H 6.518173 5.549385 7.615907 6.801330 7.744550 38 H 6.947390 5.280427 7.802268 6.356084 7.549460 39 H 8.816762 7.033922 9.704028 8.110248 9.394634 40 H 11.152609 10.246962 12.390317 11.578484 12.591261 41 H 11.227021 9.502857 12.162304 10.583550 11.874569 42 H 9.177411 8.521130 10.292722 9.710232 10.540583 43 H 2.921151 4.322648 4.257232 5.323292 5.301073 44 H 9.614839 8.149910 10.323651 8.968795 10.031333 45 H 1.084955 3.404731 2.130546 3.874599 3.389028 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084760 3.409870 2.159310 48 H 3.874622 2.148387 3.410049 1.084885 2.158196 31 32 33 34 35 31 C 0.000000 32 H 9.794140 0.000000 33 H 8.354915 3.255465 0.000000 34 H 9.991053 2.608137 1.779345 0.000000 35 H 8.268190 3.059468 4.258615 4.745711 0.000000 36 H 9.998125 2.498183 4.714943 4.529429 1.776223 37 H 9.053937 2.475423 4.853180 4.878061 1.774294 38 H 8.716603 4.034410 2.596618 3.460215 3.486865 39 H 10.543795 4.313178 4.529723 4.582428 3.541088 40 H 13.949150 4.494019 6.149584 4.651196 6.446164 41 H 13.019896 5.800365 6.602961 6.118759 5.556930 42 H 11.811155 4.913809 3.583898 2.548081 6.842515 43 H 6.635641 5.145359 4.667442 5.392712 5.923621 44 H 11.008028 6.969256 4.765360 5.189587 7.119099 45 H 4.581511 6.841639 5.918530 7.088627 6.704782 46 H 4.597874 5.574033 4.486458 6.013981 3.823016 47 H 2.675308 8.954803 7.711303 9.131619 8.198099 48 H 2.675983 8.049679 6.696995 8.348018 6.086833 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986569 4.819068 0.000000 39 H 3.160621 4.704092 2.417847 0.000000 40 H 4.942996 6.141578 6.058137 4.950945 0.000000 41 H 4.516470 6.284096 4.774290 2.499649 4.300040 42 H 6.419912 7.186381 4.509239 5.359075 4.690420 43 H 6.815645 5.592462 6.666645 8.346204 9.352695 44 H 7.264369 8.337995 3.665568 4.669494 7.148536 45 H 8.005286 6.736021 7.466470 9.319472 11.188412 46 H 5.530240 4.930983 4.381838 6.019684 9.493491 47 H 9.738534 8.532652 8.828207 10.759998 13.291489 48 H 7.848829 7.210311 6.450110 8.087563 11.922234 41 42 43 44 45 41 H 0.000000 42 H 6.242902 0.000000 43 H 10.484547 7.609242 0.000000 44 H 5.814462 4.166836 9.292468 0.000000 45 H 11.663834 9.210604 2.258229 10.080899 0.000000 46 H 8.486076 7.979955 4.793835 7.412967 4.297529 47 H 13.212340 11.098723 4.705963 11.244731 2.453101 48 H 10.529084 10.123469 6.345227 8.946722 4.959451 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480469 4.305624 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): 0.2739882 0.0624906 0.0595341 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1693564452 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000002 -0.000003 -0.000006 Rot= 1.000000 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 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 -0.000000011 -0.000001640 -0.000002341 2 9 0.000000297 -0.000001872 -0.000000425 3 9 -0.000001110 0.000001311 0.000000034 4 8 -0.000000072 0.000001134 0.000000238 5 7 -0.000001569 -0.000000361 0.000003121 6 7 -0.000000450 -0.000000840 -0.000000279 7 7 -0.000000037 0.000001088 0.000003778 8 7 -0.000000342 -0.000002346 0.000003608 9 7 -0.000001318 0.000001759 -0.000000127 10 6 0.000000220 -0.000000904 0.000001125 11 6 0.000000365 -0.000000152 -0.000001890 12 6 0.000000001 -0.000001740 0.000000224 13 6 -0.000000463 0.000000515 -0.000000424 14 6 -0.000000375 0.000000922 -0.000002671 15 6 0.000000530 -0.000000979 -0.000001789 16 6 0.000000966 -0.000000795 0.000000583 17 6 -0.000000168 0.000002115 0.000000705 18 6 0.000000213 0.000000120 -0.000001257 19 6 -0.000001239 -0.000000301 -0.000001039 20 6 -0.000000889 0.000002002 0.000000561 21 6 0.000001989 -0.000001417 0.000004657 22 6 0.000000974 -0.000003759 -0.000001957 23 6 0.000001384 0.000001176 0.000000924 24 6 0.000000204 -0.000000637 -0.000001334 25 6 0.000000365 0.000000975 0.000004931 26 6 0.000000505 -0.000000986 -0.000002225 27 6 -0.000000249 0.000000950 -0.000000668 28 6 -0.000000881 -0.000000767 -0.000001663 29 6 0.000000055 0.000001526 -0.000000091 30 6 -0.000000218 0.000000827 -0.000000874 31 6 0.000001118 0.000001987 -0.000001509 32 1 0.000000466 -0.000001705 -0.000001623 33 1 0.000000176 -0.000001078 0.000001424 34 1 0.000000192 -0.000002290 0.000001184 35 1 -0.000000355 0.000001832 -0.000002101 36 1 -0.000000260 0.000001288 -0.000002647 37 1 0.000000076 0.000000512 -0.000003894 38 1 -0.000000157 0.000001972 0.000001268 39 1 -0.000000475 0.000002687 0.000000794 40 1 0.000000522 -0.000001253 -0.000000119 41 1 -0.000000543 0.000003302 0.000000894 42 1 0.000000188 -0.000002477 0.000003637 43 1 0.000000947 -0.000003596 -0.000002072 44 1 -0.000000517 0.000001236 0.000005615 45 1 0.000000430 -0.000002601 -0.000001579 46 1 -0.000000319 0.000001694 -0.000000791 47 1 0.000000364 -0.000001292 -0.000001481 48 1 -0.000000531 0.000002861 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001207 RMS 0.000000293 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 -- 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 22 DE= 1.08D-10 DEPred=-1.64D-10 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.86D-04 DXMaxT set to 1.75D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00042 0.00248 0.00286 0.00360 0.00517 Eigenvalues --- 0.00660 0.00978 0.01329 0.01449 0.01493 Eigenvalues --- 0.01793 0.01864 0.01937 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02155 0.02160 0.02170 Eigenvalues --- 0.02172 0.02187 0.02202 0.02206 0.02230 Eigenvalues --- 0.02238 0.02261 0.02269 0.02282 0.02462 Eigenvalues --- 0.02506 0.02625 0.02905 0.03877 0.04209 Eigenvalues --- 0.04846 0.04952 0.05144 0.05552 0.05601 Eigenvalues --- 0.05680 0.05900 0.06149 0.06478 0.06877 Eigenvalues --- 0.07058 0.08208 0.08631 0.09331 0.12570 Eigenvalues --- 0.14515 0.15173 0.15942 0.15971 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16028 0.16114 0.16125 0.16921 0.17349 Eigenvalues --- 0.18062 0.18875 0.20199 0.21656 0.22004 Eigenvalues --- 0.22634 0.22752 0.23381 0.23852 0.24083 Eigenvalues --- 0.24172 0.24547 0.24726 0.24920 0.25010 Eigenvalues --- 0.25097 0.25603 0.25852 0.26107 0.26392 Eigenvalues --- 0.27122 0.27854 0.28880 0.29359 0.31214 Eigenvalues --- 0.31904 0.32878 0.33697 0.34434 0.34468 Eigenvalues --- 0.34494 0.34566 0.34805 0.35051 0.35273 Eigenvalues --- 0.35395 0.35410 0.35463 0.35483 0.35536 Eigenvalues --- 0.35602 0.35618 0.35648 0.35953 0.36205 Eigenvalues --- 0.36494 0.41302 0.41594 0.42267 0.42392 Eigenvalues --- 0.43045 0.43446 0.44744 0.45436 0.46289 Eigenvalues --- 0.46629 0.46789 0.47262 0.47499 0.47590 Eigenvalues --- 0.47884 0.48550 0.48997 0.49923 0.52077 Eigenvalues --- 0.53031 0.54103 0.56089 0.56482 0.61428 Eigenvalues --- 0.64616 0.66551 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.52489826D-11. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.22070736D-04 Quartic linear search produced a step of -0.76598. Iteration 1 RMS(Cart)= 0.00029441 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30801 -0.00000 -0.00001 -0.00000 -0.00001 3.30800 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65580 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50158 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55756 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05956 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77840 R34 2.62142 -0.00000 0.00000 -0.00000 0.00000 2.62142 R35 2.04737 -0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 0.00000 0.00000 2.27514 A6 1.95735 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 -0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00001 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00001 0.00001 1.97196 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00001 -0.00000 1.89993 A20 1.87208 -0.00000 -0.00000 -0.00001 -0.00001 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00001 1.94727 A22 1.89236 -0.00000 0.00000 -0.00000 -0.00000 1.89236 A23 1.87717 -0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 -0.00000 -0.00001 1.94494 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.91999 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 -0.00001 -0.00001 2.10858 A38 2.19264 0.00000 -0.00000 0.00001 0.00001 2.19265 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15849 -0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09296 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00001 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11066 -0.00000 0.00000 -0.00000 -0.00000 2.11066 A50 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00001 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21147 A57 1.92305 -0.00000 -0.00000 0.00000 -0.00000 1.92305 A58 2.10625 0.00000 0.00000 -0.00001 -0.00000 2.10625 A59 2.25387 -0.00000 -0.00000 0.00000 0.00000 2.25388 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08527 -0.00000 0.00000 -0.00000 0.00000 2.08527 A62 2.12877 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 0.00001 0.00001 2.12582 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00001 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 0.00000 -0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00001 0.00001 2.10137 A71 2.07193 0.00000 0.00000 -0.00001 -0.00001 2.07192 A72 2.11027 -0.00000 -0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 0.00000 0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 0.00000 3.14119 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00667 -0.00000 -0.00002 0.00000 -0.00001 0.00666 D2 3.12057 -0.00000 -0.00001 0.00000 -0.00001 3.12056 D3 -0.00416 0.00000 0.00002 0.00001 0.00002 -0.00413 D4 3.13422 0.00000 0.00001 0.00006 0.00007 3.13429 D5 -2.80053 0.00000 -0.00001 0.00001 0.00000 -2.80053 D6 -0.72126 0.00000 -0.00001 0.00002 0.00001 -0.72125 D7 1.40175 -0.00000 -0.00001 0.00001 0.00000 1.40175 D8 3.11273 -0.00000 0.00000 0.00001 0.00001 3.11275 D9 -0.00079 -0.00000 -0.00001 -0.00000 -0.00001 -0.00080 D10 -0.98392 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0.00001 -0.00000 0.00001 -0.00811 D29 3.13834 0.00000 0.00000 -0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00003 0.00006 0.00009 -0.91879 D31 1.25047 0.00000 0.00003 0.00007 0.00010 1.25056 D32 -2.98445 0.00000 0.00002 0.00007 0.00009 -2.98435 D33 -2.98909 -0.00000 0.00002 0.00006 0.00008 -2.98901 D34 -0.81975 0.00000 0.00003 0.00007 0.00009 -0.81965 D35 1.22853 -0.00000 0.00002 0.00007 0.00009 1.22861 D36 1.17730 0.00000 0.00002 0.00006 0.00009 1.17739 D37 -2.93654 0.00000 0.00002 0.00007 0.00010 -2.93644 D38 -0.88827 0.00000 0.00002 0.00007 0.00009 -0.88817 D39 1.15919 0.00000 -0.00000 -0.00001 -0.00001 1.15918 D40 -0.92542 0.00000 -0.00000 -0.00001 -0.00001 -0.92544 D41 -3.02539 0.00000 -0.00000 -0.00001 -0.00001 -3.02541 D42 -3.07328 -0.00000 -0.00000 -0.00000 -0.00001 -3.07329 D43 1.12530 -0.00000 -0.00001 -0.00001 -0.00001 1.12529 D44 -0.97468 -0.00000 -0.00000 -0.00001 -0.00001 -0.97468 D45 -0.96735 0.00000 -0.00000 -0.00001 -0.00001 -0.96736 D46 -3.05196 0.00000 -0.00000 -0.00001 -0.00001 -3.05197 D47 1.13125 0.00000 -0.00000 -0.00001 -0.00001 1.13124 D48 -3.09629 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05107 -0.00000 -0.00000 -0.00001 -0.00001 0.05106 D50 1.12689 0.00000 0.00001 -0.00000 0.00000 1.12690 D51 -2.00893 0.00000 0.00000 -0.00001 -0.00001 -2.00894 D52 -0.98570 0.00000 0.00001 -0.00000 0.00000 -0.98569 D53 2.16167 -0.00000 0.00000 -0.00001 -0.00001 2.16166 D54 1.12717 -0.00000 0.00002 0.00005 0.00007 1.12724 D55 -0.97564 -0.00000 0.00002 0.00005 0.00007 -0.97557 D56 -3.06427 -0.00000 0.00002 0.00005 0.00007 -3.06420 D57 -1.07144 -0.00000 0.00002 0.00004 0.00006 -1.07138 D58 3.10893 0.00000 0.00002 0.00004 0.00006 3.10899 D59 1.02031 -0.00000 0.00002 0.00004 0.00006 1.02036 D60 -3.11788 0.00000 0.00002 0.00005 0.00007 -3.11781 D61 1.06249 0.00000 0.00002 0.00005 0.00007 1.06256 D62 -1.02614 0.00000 0.00002 0.00005 0.00007 -1.02607 D63 1.93424 -0.00000 0.00003 0.00007 0.00010 1.93434 D64 -1.23859 -0.00000 0.00004 0.00007 0.00010 -1.23849 D65 -2.16750 -0.00000 0.00003 0.00007 0.00010 -2.16740 D66 0.94285 -0.00000 0.00004 0.00007 0.00011 0.94295 D67 -0.10379 -0.00000 0.00003 0.00006 0.00009 -0.10369 D68 3.00656 -0.00000 0.00004 0.00006 0.00010 3.00666 D69 -0.00043 0.00000 -0.00000 -0.00000 -0.00001 -0.00043 D70 -3.14106 -0.00000 -0.00000 -0.00001 -0.00001 -3.14107 D71 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D72 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D73 3.14045 0.00000 0.00000 0.00001 0.00001 3.14046 D74 0.00733 0.00000 0.00000 0.00001 0.00001 0.00734 D75 0.00425 -0.00000 -0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 -0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13851 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D78 0.00313 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13941 D81 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00115 -0.00000 -0.00001 -0.00002 -0.00003 0.00112 D86 -3.13688 -0.00000 -0.00001 -0.00007 -0.00008 -3.13695 D87 3.13933 -0.00000 -0.00001 0.00002 0.00001 3.13935 D88 0.00131 0.00000 -0.00000 -0.00003 -0.00004 0.00127 D89 -3.05962 0.00000 -0.00002 -0.00050 -0.00052 -3.06014 D90 0.08253 0.00000 -0.00002 -0.00049 -0.00052 0.08202 D91 0.08552 -0.00000 -0.00002 -0.00054 -0.00056 0.08496 D92 -3.05551 -0.00000 -0.00002 -0.00053 -0.00056 -3.05607 D93 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D100 3.13797 0.00000 -0.00000 0.00000 0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 -0.00003 -0.00003 -3.13734 D102 0.01056 0.00000 -0.00000 -0.00006 -0.00007 0.01049 D103 0.00372 0.00000 -0.00000 -0.00003 -0.00003 0.00369 D104 -3.13159 0.00000 -0.00000 -0.00007 -0.00007 -3.13166 D105 3.13809 -0.00000 0.00000 0.00002 0.00002 3.13811 D106 -0.00160 -0.00000 0.00000 0.00002 0.00002 -0.00158 D107 -0.00297 -0.00000 0.00000 0.00002 0.00002 -0.00294 D108 3.14053 0.00000 0.00000 0.00002 0.00002 3.14055 D109 -0.00194 0.00000 0.00000 0.00002 0.00002 -0.00193 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13348 -0.00000 0.00000 0.00005 0.00005 3.13353 D112 -0.00513 -0.00000 0.00000 0.00003 0.00003 -0.00509 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D114 -3.14003 0.00000 -0.00000 -0.00001 -0.00001 -3.14004 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 -0.00000 -0.00001 -0.00001 -0.00038 D117 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00001 -0.00001 -3.14115 D119 3.13796 0.00000 0.00000 0.00002 0.00002 3.13799 D120 -0.00253 -0.00000 0.00000 0.00001 0.00001 -0.00251 D121 0.00140 0.00000 0.00000 -0.00001 -0.00001 0.00139 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 -0.00001 -0.00001 -3.14132 D124 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001802 0.000006 NO RMS Displacement 0.000294 0.000004 NO Predicted change in Energy=-3.792978D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749338 -1.718013 2.570843 2 9 0 -3.568928 -1.119677 1.742152 3 9 0 -7.011873 -1.113041 -1.426233 4 8 0 -0.871426 0.272981 -1.265697 5 7 0 -2.120160 2.042542 0.712774 6 7 0 1.547357 -1.021896 0.237459 7 7 0 -1.811832 2.736999 -0.404668 8 7 0 -3.472718 3.764908 0.721398 9 7 0 8.645979 0.961887 -1.665344 10 6 0 -1.558775 -0.215649 -0.141454 11 6 0 -0.888475 -1.567558 0.262844 12 6 0 -1.429949 0.804185 1.014951 13 6 0 -3.037072 -0.461435 -0.474263 14 6 0 -0.806288 -2.524882 -0.929313 15 6 0 0.476038 -1.387778 0.873618 16 6 0 -3.968771 -0.897371 0.469250 17 6 0 -3.518281 -0.259342 -1.770163 18 6 0 2.649580 -0.972769 1.061942 19 6 0 -5.304893 -1.123377 0.181680 20 6 0 -4.850802 -0.472753 -2.110294 21 6 0 -3.111635 2.667177 1.367559 22 6 0 2.402331 -1.318952 2.368113 23 6 0 -5.723439 -0.901656 -1.122148 24 6 0 3.944585 -0.566131 0.496891 25 6 0 -2.653198 3.757825 -0.355645 26 6 0 5.123362 -0.587920 1.258350 27 6 0 4.012592 -0.142764 -0.839020 28 6 0 6.332497 -0.195963 0.708243 29 6 0 5.216889 0.250919 -1.400648 30 6 0 6.386733 0.227442 -0.628358 31 6 0 7.631998 0.632180 -1.200248 32 1 0 -1.531340 -2.011329 1.029165 33 1 0 -0.370705 1.027176 1.166453 34 1 0 -1.849596 0.411484 1.940969 35 1 0 -0.150343 -2.115496 -1.698897 36 1 0 -1.797078 -2.688930 -1.360662 37 1 0 -0.407301 -3.490214 -0.606996 38 1 0 -1.063187 1.229238 -1.327968 39 1 0 -2.813058 0.067722 -2.525807 40 1 0 -5.990671 -1.460050 0.949901 41 1 0 -5.211059 -0.312500 -3.120194 42 1 0 -3.526240 2.297290 2.295017 43 1 0 3.085463 -1.357579 3.204528 44 1 0 -2.666409 4.519265 -1.123467 45 1 0 5.103661 -0.919213 2.291300 46 1 0 3.102886 -0.126421 -1.428535 47 1 0 7.237670 -0.217682 1.305650 48 1 0 5.258141 0.577940 -2.434249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437584 0.000000 3 F 8.750943 4.678951 0.000000 4 O 4.616273 4.273543 6.296977 0.000000 5 N 5.082147 3.627420 6.201767 2.933433 0.000000 6 N 2.562440 5.333857 8.719896 3.128369 4.802852 7 N 5.938046 4.750807 6.550331 2.774368 1.351300 8 N 7.163004 4.991029 6.397837 4.786316 2.189984 9 N 9.353293 12.850988 15.796545 9.550671 11.078493 10 C 3.865365 2.899302 5.673821 1.405393 2.478767 11 C 2.834065 3.094152 6.368326 2.392553 3.840873 12 C 3.678529 2.967373 6.386941 2.407380 1.449562 13 C 5.018821 2.372478 4.138826 2.419867 2.918851 14 C 3.914346 4.091883 6.383534 2.818765 5.028327 15 C 1.750520 4.145838 7.837959 3.024971 4.305021 16 C 5.229790 1.352618 3.591634 3.738089 3.481344 17 C 6.259763 3.616504 3.612794 2.746578 3.663112 18 C 2.538325 6.257324 9.977693 4.400827 5.653710 19 C 6.535702 2.334237 2.345052 4.868300 4.521905 20 C 7.404410 4.111332 2.355449 4.135806 4.663992 21 C 5.965308 3.832715 6.107960 4.205324 1.342362 22 C 1.712523 6.007284 10.152177 5.143570 5.873050 23 C 7.496764 3.590775 1.340602 4.994237 5.001886 24 C 3.979662 7.636096 11.137391 5.196613 6.605521 25 C 7.079999 5.387888 6.623409 4.018338 2.089939 26 C 4.704448 8.721968 12.439721 6.561208 7.725646 27 C 4.975682 8.068225 11.082648 4.920217 6.692853 28 C 6.079274 9.998021 13.545081 7.484173 8.744045 29 C 6.293525 9.431135 12.304620 6.089851 7.842752 30 C 6.767563 10.322268 13.489112 7.286230 8.801162 31 C 8.192407 11.712705 14.749231 8.511259 10.037597 32 H 2.768447 2.335628 6.072243 3.304534 4.108610 33 H 3.280681 3.894745 7.443633 2.595166 2.073014 34 H 3.418473 2.310862 6.349120 3.355399 2.059616 35 H 4.381564 4.951686 6.939730 2.532281 5.194768 36 H 4.783686 3.902494 5.448102 3.104637 5.175940 37 H 3.818007 4.597155 7.066999 3.848498 5.940293 38 H 5.212703 4.606710 6.393965 0.977281 2.437885 39 H 6.469572 4.494078 4.498145 2.323778 3.855961 40 H 6.936982 2.570672 2.609460 5.841142 5.225441 41 H 8.360006 5.195242 2.598712 4.755456 5.458162 42 H 5.871908 3.461668 6.134142 4.881039 2.132006 43 H 2.447233 6.817335 11.111253 6.188588 6.698371 44 H 8.013669 6.389365 7.120225 4.612279 3.131186 45 H 4.435804 8.692270 12.674533 7.055156 7.965383 46 H 4.905852 7.453382 10.162764 3.997648 6.047298 47 H 6.778654 10.852957 14.536654 8.521151 9.645159 48 H 7.116998 9.911679 12.426937 6.247409 8.154026 6 7 8 9 10 6 N 0.000000 7 N 5.081906 0.000000 8 N 6.953333 2.254587 0.000000 9 N 7.612260 10.682048 12.665555 0.000000 10 C 3.231357 2.975138 4.500281 10.384885 0.000000 11 C 2.496330 4.452793 5.943381 10.050961 1.562183 12 C 3.578186 2.428357 3.609011 10.427520 1.547233 13 C 4.673078 3.425790 4.413770 11.829548 1.535101 14 C 3.026544 5.382728 7.028240 10.101716 2.553334 15 C 1.298574 4.886937 6.493537 8.872159 2.558266 16 C 5.522400 4.315642 4.695369 12.928467 2.577942 17 C 5.502065 3.708720 4.733344 12.225858 2.548385 18 C 1.377346 5.984773 7.748811 6.865696 4.442031 19 C 6.853228 5.239063 5.248189 14.226266 3.868046 20 C 6.837392 4.737827 5.279712 13.580105 3.844460 21 C 6.049181 2.198897 1.323978 12.261648 3.605438 22 C 2.314932 6.472883 7.941883 7.775227 4.817215 23 C 7.397801 5.390293 5.499202 14.499932 4.333219 24 C 2.453921 6.697746 8.592129 5.395666 5.551333 25 C 6.390787 1.323777 1.353398 11.713410 4.127000 26 C 3.744111 7.868776 9.650286 4.833086 6.837324 27 C 2.830029 6.511959 8.586890 4.834391 5.615340 28 C 4.878665 8.727595 10.575013 3.510945 7.936910 29 C 4.215320 7.521668 9.610436 3.512008 6.907451 30 C 5.072479 8.576968 10.561453 2.592093 7.972735 31 C 6.467289 9.708199 11.697069 1.163263 9.290326 32 H 3.329287 4.968014 6.101523 10.939754 2.143727 33 H 2.956465 2.732904 4.161218 9.451134 2.160265 34 H 4.061504 3.303249 3.920119 11.111505 2.194164 35 H 2.797788 5.289828 7.174619 9.319157 2.831736 36 H 4.064263 5.509524 6.985326 11.067011 2.767738 37 H 3.259813 6.386848 7.987379 10.144120 3.502200 38 H 3.785909 1.919973 4.054055 9.718704 1.934198 39 H 5.275995 3.553410 4.964743 11.526034 2.708997 40 H 7.584287 6.075588 5.804523 15.064422 4.730887 41 H 7.579793 5.313029 5.865571 13.991360 4.713963 42 H 6.402494 3.228132 2.152451 12.869758 4.015242 43 H 3.358863 7.333169 8.684213 7.746930 5.836828 44 H 7.093124 2.103199 2.150051 11.870918 4.960908 45 H 4.108054 8.274067 9.897468 5.633967 7.127507 46 H 2.448894 5.779440 7.937457 5.653882 4.836902 47 H 5.845294 9.672063 11.441800 3.493068 8.914682 48 H 4.844319 7.665850 9.815436 3.495150 7.235817 11 12 13 14 15 11 C 0.000000 12 C 2.546374 0.000000 13 C 2.526521 2.530296 0.000000 14 C 1.531165 3.905356 3.072667 0.000000 15 C 1.505742 2.908172 3.875157 2.487554 0.000000 16 C 3.159110 3.104626 1.395822 3.821788 4.490026 17 C 3.572174 3.639929 1.397054 3.632437 4.921131 18 C 3.675617 4.449980 5.912647 4.279857 2.220807 19 C 4.439441 4.407383 2.451823 4.841071 5.828194 20 C 4.746622 4.806242 2.442609 4.686581 6.173833 21 C 4.908749 2.534392 3.631265 6.127620 5.436730 22 C 3.914506 4.585316 6.196898 4.756314 2.439028 23 C 5.073313 5.090299 2.798234 5.181739 6.530919 24 C 4.941265 5.570616 7.049655 5.333063 3.584389 25 C 5.644154 3.478341 4.238347 6.573627 6.146579 26 C 6.171945 6.703960 8.343299 6.610480 4.731323 27 C 5.221551 5.827106 7.066284 5.376267 4.121942 28 C 7.363564 7.832619 9.447625 7.685552 5.978786 29 C 6.584036 7.093777 8.336277 6.648751 5.507567 30 C 7.546185 8.008346 9.450206 7.707491 6.308818 31 C 8.920646 9.330357 10.749516 9.013607 7.719386 32 H 1.094283 2.817375 2.632432 2.150598 2.107742 33 H 2.795932 1.093012 3.466616 4.147178 2.575796 34 H 2.767031 1.089875 2.829387 4.236656 3.128123 35 H 2.166450 4.186514 3.545258 1.090927 2.745863 36 H 2.172282 4.240304 2.699078 1.092995 3.442682 37 H 2.164431 4.703019 4.013331 1.093136 2.718960 38 H 3.222309 2.409243 2.735582 3.783958 3.750329 39 H 3.762279 3.871994 2.130498 3.646576 4.949013 40 H 5.149370 5.092267 3.427714 5.616328 6.467562 41 H 5.630706 5.713423 3.427732 5.394126 7.032057 42 H 5.101429 2.874434 3.939386 6.406854 5.623017 43 H 4.948715 5.464103 7.198752 5.796290 3.499022 44 H 6.490941 4.461332 5.036490 7.288192 6.982584 45 H 6.359298 6.876571 8.609846 6.919395 4.862538 46 H 4.568216 5.232900 6.222697 4.613402 3.713659 47 H 8.303242 8.732487 10.430620 8.661610 6.875714 48 H 7.046869 7.528527 8.586758 6.976363 6.137960 16 17 18 19 20 16 C 0.000000 17 C 2.371707 0.000000 18 C 6.645264 6.824390 0.000000 19 C 1.385279 2.783564 8.004447 0.000000 20 C 2.759044 1.391706 8.158971 2.425418 0.000000 21 C 3.774606 4.309893 6.821598 4.537068 4.997931 22 C 6.661407 7.300804 1.373702 8.013740 8.566219 23 C 2.368845 2.386465 8.653482 1.387194 1.386321 24 C 7.920333 7.805640 1.470264 9.271608 9.174146 25 C 4.907345 4.345902 7.246207 5.580890 5.079965 26 C 9.131556 9.162852 2.511232 10.497354 10.528294 27 C 8.123002 7.589115 2.482009 9.424381 8.960177 28 C 10.327885 10.157969 3.780530 11.686154 11.536331 29 C 9.444122 8.757859 3.762026 10.728483 10.118582 30 C 10.474082 9.982483 4.273632 11.797245 11.356433 31 C 11.819669 11.200372 5.702442 13.128398 12.564607 32 H 2.737786 3.854040 4.308105 3.968172 4.821021 33 H 4.139572 4.492892 3.623923 5.471825 5.749620 34 H 2.893088 4.123956 4.788677 4.170128 5.118773 35 H 4.556872 3.846218 4.094829 5.575864 4.996215 36 H 3.357754 3.005516 5.346680 4.139389 3.846898 37 H 4.534888 4.633540 4.297372 5.496394 5.577605 38 H 4.024286 2.904977 4.934080 5.079951 4.225497 39 H 3.352230 1.084116 6.617778 3.867615 2.148758 40 H 2.153071 3.866932 8.654706 1.083423 3.411576 41 H 3.843106 2.165850 8.928374 3.401279 1.084143 42 H 3.706092 4.802304 7.096091 4.396676 5.369764 43 H 7.579958 8.340451 2.220079 8.921353 9.592422 44 H 5.794208 4.896834 7.949728 6.364308 5.537656 45 H 9.253614 9.553470 2.745306 10.622155 10.893332 46 H 7.362356 6.631306 2.669132 8.618437 7.990362 47 H 11.258146 11.187173 4.656192 12.625350 12.564429 48 H 9.784823 8.841246 4.629540 11.014321 10.168561 21 22 23 24 25 21 C 0.000000 22 C 6.877075 0.000000 23 C 5.075109 8.853484 0.000000 24 C 7.810415 2.539047 9.808391 0.000000 25 C 2.090241 7.664913 5.632466 7.934364 0.000000 26 C 8.855663 3.028200 11.109379 1.403500 9.053472 27 C 7.969904 3.776515 9.769666 1.403041 7.738281 28 C 9.890596 4.411630 12.214496 2.425658 9.874563 29 C 9.103054 4.958810 11.004398 2.426311 8.679210 30 C 10.007746 5.219735 12.172713 2.803575 9.708672 31 C 11.232119 6.624917 13.443453 4.232404 10.782776 32 H 4.949774 4.212592 4.840786 5.688380 6.038161 33 H 3.200429 3.825968 6.132687 4.648512 3.870788 34 H 2.647583 4.610395 5.110154 6.050919 4.137416 35 H 6.406744 4.867360 5.732839 4.898004 6.524148 36 H 6.152978 5.780626 4.320596 6.397145 6.580551 37 H 7.008977 4.632460 5.935263 5.357960 7.592187 38 H 3.678270 5.671341 5.128452 5.624166 3.141225 39 H 4.690907 7.285163 3.373465 7.429954 4.283925 40 H 5.049484 8.513149 2.162546 9.985670 6.330040 41 H 5.781521 9.439182 2.145187 9.847509 5.545533 42 H 1.081154 6.944818 5.170876 8.200345 3.149822 43 H 7.614273 1.080626 9.824701 2.948861 8.471979 44 H 3.135867 8.483397 6.223489 8.496590 1.081442 45 H 9.011470 2.731827 11.352446 2.165186 9.436624 46 H 7.364958 4.040723 8.865600 2.146874 7.026446 47 H 10.744038 5.071699 13.204255 3.408800 10.788596 48 H 9.427185 5.900554 11.158222 3.409679 8.776192 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385011 2.789052 0.000000 29 C 2.789744 1.385909 2.427283 0.000000 30 C 2.412590 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719021 2.452929 2.453216 1.428830 32 H 6.809088 6.141403 8.077034 7.520662 8.393769 33 H 5.727281 4.960239 6.829270 6.197886 7.037321 34 H 7.077212 6.511588 8.296701 7.818401 8.629741 35 H 6.236246 4.686266 7.176778 5.873334 7.026291 36 H 7.691941 6.364537 8.751299 7.605264 8.718729 37 H 6.518516 5.549298 7.616220 6.801284 7.744696 38 H 6.947266 5.280625 7.802147 6.356237 7.549461 39 H 8.816830 7.034135 9.704112 8.110463 9.394785 40 H 11.152465 10.246988 12.390189 11.578510 12.591213 41 H 11.227100 9.503068 12.162409 10.583779 11.874744 42 H 9.176858 8.521152 10.292174 9.710195 10.540276 43 H 2.921133 4.322688 4.257231 5.323335 5.301103 44 H 9.614412 8.150121 10.323218 8.968946 10.031164 45 H 1.084955 3.404734 2.130539 3.874598 3.389026 46 H 3.393326 1.084140 3.873118 2.147597 3.398404 47 H 2.147000 3.873803 1.084761 3.409867 2.159310 48 H 3.874621 2.148386 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794140 0.000000 33 H 8.354672 3.255523 0.000000 34 H 9.990824 2.608197 1.779346 0.000000 35 H 8.268204 3.059465 4.258542 4.745704 0.000000 36 H 9.998148 2.498206 4.714902 4.529469 1.776222 37 H 9.054082 2.475397 4.853172 4.878072 1.774296 38 H 8.716595 4.034416 2.596632 3.460218 3.486850 39 H 10.543952 4.313129 4.529727 4.582414 3.541225 40 H 13.949110 4.493976 6.149570 4.651167 6.446330 41 H 13.020089 5.800304 6.602962 6.118738 5.557133 42 H 11.810831 4.913878 3.583887 2.548087 6.842566 43 H 6.635674 5.145335 4.667537 5.392678 5.923551 44 H 11.007838 6.969279 4.765362 5.189587 7.119112 45 H 4.581507 6.841706 5.917972 7.088108 6.705022 46 H 4.597874 5.573977 4.486712 6.014148 3.822697 47 H 2.675310 8.954839 7.710798 9.131149 8.198276 48 H 2.675985 8.049634 6.697072 8.348064 6.086628 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986441 4.819048 0.000000 39 H 3.160524 4.704086 2.417848 0.000000 40 H 4.943185 6.141622 6.058140 4.950946 0.000000 41 H 4.516485 6.284117 4.774293 2.499654 4.300040 42 H 6.419999 7.186422 4.509255 5.359100 4.690454 43 H 6.815619 5.592428 6.666817 8.346304 9.352543 44 H 7.264301 8.337989 3.665571 4.669507 7.148551 45 H 8.005556 6.736532 7.466255 9.319497 11.188211 46 H 5.529982 4.930663 4.382247 6.019974 9.493593 47 H 9.738734 8.533068 8.828010 10.760049 13.291314 48 H 7.848640 7.210130 6.450368 8.087829 11.922318 41 42 43 44 45 41 H 0.000000 42 H 6.242927 0.000000 43 H 10.484588 7.609198 0.000000 44 H 5.814475 4.166836 9.292625 0.000000 45 H 11.663868 9.209837 2.258157 10.080261 0.000000 46 H 8.486342 7.980258 4.793885 7.413516 4.297534 47 H 13.212416 11.098003 4.705945 11.244112 2.453088 48 H 10.529366 10.123610 6.345280 8.947105 4.959450 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.480466 4.305623 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): 0.2739893 0.0624914 0.0595342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1701556504 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000017 0.000012 Rot= 1.000000 -0.000010 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000002 -0.000015 0.000018 Rot= 1.000000 -0.000012 -0.000001 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2818 2552. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0073 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 0.000001230 -0.000002871 -0.000000741 2 9 0.000000285 -0.000002148 -0.000000255 3 9 -0.000000347 0.000001429 0.000000073 4 8 -0.000000484 0.000001876 0.000001187 5 7 0.000000799 -0.000000005 0.000002200 6 7 -0.000000831 -0.000001191 -0.000001410 7 7 -0.000000749 0.000000385 0.000004130 8 7 -0.000000317 -0.000000485 0.000005599 9 7 -0.000000290 0.000001977 -0.000000498 10 6 -0.000000406 0.000000426 -0.000000365 11 6 0.000000537 -0.000000681 -0.000001423 12 6 -0.000000134 -0.000001722 0.000001597 13 6 0.000000287 0.000000290 0.000001673 14 6 -0.000000313 0.000001610 -0.000002173 15 6 0.000000167 -0.000000430 -0.000003163 16 6 0.000001010 -0.000000319 -0.000001112 17 6 -0.000000742 0.000001845 0.000000062 18 6 0.000001625 -0.000000939 -0.000001034 19 6 -0.000000894 -0.000000457 -0.000000771 20 6 0.000000347 0.000002419 0.000000181 21 6 -0.000000282 -0.000002052 0.000003590 22 6 -0.000000227 -0.000002428 -0.000002424 23 6 -0.000000299 0.000000680 0.000001417 24 6 -0.000000309 -0.000000551 -0.000001376 25 6 0.000000747 -0.000000301 0.000003780 26 6 -0.000000239 -0.000001597 -0.000001596 27 6 -0.000000094 0.000001012 0.000000042 28 6 0.000000627 -0.000000361 -0.000001946 29 6 -0.000000386 0.000001851 -0.000001238 30 6 -0.000000376 0.000000504 -0.000000153 31 6 0.000000050 0.000001794 -0.000001089 32 1 0.000000252 -0.000001236 -0.000001778 33 1 0.000000234 -0.000001309 0.000001158 34 1 0.000000574 -0.000002137 0.000000973 35 1 -0.000000453 0.000001753 -0.000002392 36 1 -0.000000255 0.000001167 -0.000002546 37 1 0.000000253 0.000000564 -0.000003768 38 1 -0.000000121 0.000001061 0.000001754 39 1 -0.000000717 0.000002755 0.000000551 40 1 0.000000391 -0.000001180 -0.000000230 41 1 -0.000000557 0.000003283 0.000000848 42 1 0.000000507 -0.000002881 0.000003345 43 1 0.000000575 -0.000003440 -0.000001856 44 1 -0.000000486 0.000001275 0.000005738 45 1 0.000000442 -0.000002413 -0.000001977 46 1 -0.000000372 0.000001686 -0.000000845 47 1 0.000000185 -0.000001306 -0.000001579 48 1 -0.000000444 0.000002797 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005738 RMS 0.000001603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001028 RMS 0.000000219 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 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 22 23 DE= 2.88D-10 DEPred=-3.79D-10 R=-7.59D-01 Trust test=-7.59D-01 RLast= 1.17D-03 DXMaxT set to 8.75D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00052 0.00245 0.00296 0.00383 0.00540 Eigenvalues --- 0.00664 0.00977 0.01323 0.01448 0.01491 Eigenvalues --- 0.01791 0.01889 0.01930 0.02048 0.02062 Eigenvalues --- 0.02124 0.02131 0.02156 0.02158 0.02170 Eigenvalues --- 0.02172 0.02188 0.02202 0.02206 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02459 Eigenvalues --- 0.02506 0.02619 0.02904 0.03845 0.04244 Eigenvalues --- 0.04836 0.04925 0.05197 0.05556 0.05596 Eigenvalues --- 0.05681 0.05884 0.06138 0.06501 0.06929 Eigenvalues --- 0.07116 0.08164 0.08634 0.09336 0.12504 Eigenvalues --- 0.14344 0.15061 0.15793 0.15965 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16014 0.16100 0.16121 0.16809 0.17296 Eigenvalues --- 0.17996 0.18862 0.19932 0.21119 0.21999 Eigenvalues --- 0.22513 0.22731 0.23256 0.23598 0.24042 Eigenvalues --- 0.24151 0.24551 0.24726 0.24891 0.25005 Eigenvalues --- 0.25087 0.25615 0.25859 0.26093 0.26185 Eigenvalues --- 0.27027 0.27914 0.28552 0.29383 0.30903 Eigenvalues --- 0.31821 0.32743 0.33698 0.34434 0.34455 Eigenvalues --- 0.34494 0.34546 0.34801 0.35013 0.35324 Eigenvalues --- 0.35390 0.35413 0.35459 0.35478 0.35509 Eigenvalues --- 0.35557 0.35595 0.35620 0.35936 0.36065 Eigenvalues --- 0.36392 0.41152 0.41618 0.42118 0.42347 Eigenvalues --- 0.42818 0.43343 0.44668 0.45395 0.46198 Eigenvalues --- 0.46409 0.46665 0.47264 0.47431 0.47529 Eigenvalues --- 0.47793 0.48561 0.49012 0.49889 0.51952 Eigenvalues --- 0.53032 0.53876 0.55769 0.56483 0.61026 Eigenvalues --- 0.64281 0.66526 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.68323394D-11. 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=T Rises=F RFO-DIIS coefs: -0.11691 1.11691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032418 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30800 0.00000 0.00001 -0.00000 0.00001 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50158 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55756 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77840 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62142 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04309 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00001 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27514 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97196 -0.00000 -0.00001 0.00000 -0.00001 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89993 -0.00000 0.00000 -0.00000 0.00000 1.89993 A20 1.87207 0.00000 0.00001 -0.00000 0.00001 1.87207 A21 1.94727 -0.00000 -0.00001 0.00000 -0.00000 1.94727 A22 1.89236 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94494 0.00000 0.00001 -0.00000 0.00001 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00001 -0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00001 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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-0.00000 -0.00000 1.92750 A55 2.14419 -0.00000 -0.00001 0.00000 -0.00000 2.14419 A56 2.21147 0.00000 0.00000 -0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10625 -0.00000 0.00000 0.00000 0.00001 2.10626 A59 2.25388 -0.00000 -0.00001 -0.00000 -0.00001 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08527 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12582 0.00000 -0.00001 0.00000 -0.00001 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 -0.00000 0.00000 -0.00000 2.10988 A70 2.10137 -0.00000 -0.00001 -0.00000 -0.00001 2.10136 A71 2.07192 0.00000 0.00001 -0.00000 0.00001 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 0.00000 2.09157 A82 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 -0.00000 0.00000 -0.00000 2.09671 A84 3.14119 -0.00000 -0.00000 -0.00000 -0.00001 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00002 -0.00002 -0.00000 0.00666 D2 3.12056 0.00000 0.00001 -0.00002 -0.00000 3.12056 D3 -0.00413 -0.00000 -0.00003 0.00002 -0.00001 -0.00414 D4 3.13429 -0.00000 -0.00008 0.00001 -0.00007 3.13422 D5 -2.80053 0.00000 -0.00000 0.00001 0.00001 -2.80052 D6 -0.72125 0.00000 -0.00001 0.00001 0.00001 -0.72125 D7 1.40175 0.00000 -0.00000 0.00001 0.00000 1.40176 D8 3.11275 -0.00000 -0.00001 -0.00001 -0.00002 3.11273 D9 -0.00080 0.00000 0.00001 -0.00001 0.00000 -0.00080 D10 -0.98391 0.00000 -0.00001 -0.00001 -0.00002 -0.98393 D11 1.10239 -0.00000 -0.00002 -0.00001 -0.00002 1.10237 D12 -3.12188 0.00000 -0.00001 -0.00001 -0.00002 -3.12191 D13 2.12297 -0.00000 -0.00004 -0.00001 -0.00004 2.12292 D14 -2.07391 -0.00000 -0.00004 -0.00000 -0.00005 -2.07396 D15 -0.01500 -0.00000 -0.00004 -0.00001 -0.00005 -0.01505 D16 -0.00424 -0.00000 -0.00002 0.00002 -0.00000 -0.00424 D17 -3.13891 -0.00000 -0.00001 0.00000 -0.00000 -3.13892 D18 -3.11401 -0.00000 0.00001 0.00002 0.00002 -3.11399 D19 0.03450 0.00000 0.00002 0.00000 0.00002 0.03452 D20 -0.00718 -0.00000 0.00000 0.00001 0.00001 -0.00718 D21 -3.11952 -0.00000 0.00001 0.00000 0.00001 -3.11951 D22 0.00396 0.00000 -0.00002 0.00001 -0.00001 0.00395 D23 -3.13453 0.00000 0.00002 -0.00000 0.00002 -3.13451 D24 0.00565 0.00000 -0.00000 -0.00000 -0.00000 0.00565 D25 -3.14069 -0.00000 -0.00001 0.00001 -0.00000 -3.14070 D26 0.00714 0.00000 0.00002 -0.00002 0.00000 0.00714 D27 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 -0.00001 0.00001 0.00000 -0.00811 D29 3.13834 -0.00000 -0.00000 0.00000 0.00000 3.13834 D30 -0.91879 -0.00000 -0.00010 0.00002 -0.00008 -0.91887 D31 1.25056 -0.00000 -0.00011 0.00003 -0.00008 1.25048 D32 -2.98435 -0.00000 -0.00010 0.00002 -0.00008 -2.98444 D33 -2.98901 -0.00000 -0.00009 0.00002 -0.00008 -2.98909 D34 -0.81965 -0.00000 -0.00010 0.00002 -0.00008 -0.81973 D35 1.22861 -0.00000 -0.00010 0.00002 -0.00008 1.22854 D36 1.17739 -0.00000 -0.00010 0.00002 -0.00008 1.17731 D37 -2.93644 -0.00000 -0.00011 0.00003 -0.00008 -2.93652 D38 -0.88817 -0.00000 -0.00010 0.00002 -0.00008 -0.88825 D39 1.15918 -0.00000 0.00001 -0.00001 0.00000 1.15918 D40 -0.92544 0.00000 0.00002 -0.00001 0.00001 -0.92543 D41 -3.02541 -0.00000 0.00001 -0.00001 0.00001 -3.02540 D42 -3.07329 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-3.11781 -0.00000 -0.00007 -0.00001 -0.00008 -3.11790 D61 1.06256 -0.00000 -0.00008 -0.00001 -0.00009 1.06247 D62 -1.02607 -0.00000 -0.00008 -0.00001 -0.00009 -1.02616 D63 1.93434 -0.00000 -0.00011 -0.00001 -0.00012 1.93422 D64 -1.23849 -0.00000 -0.00011 -0.00001 -0.00012 -1.23861 D65 -2.16740 -0.00000 -0.00011 -0.00001 -0.00012 -2.16752 D66 0.94295 -0.00000 -0.00012 -0.00001 -0.00012 0.94283 D67 -0.10369 -0.00000 -0.00010 -0.00001 -0.00012 -0.10381 D68 3.00666 -0.00000 -0.00011 -0.00001 -0.00012 3.00654 D69 -0.00043 0.00000 0.00001 0.00000 0.00001 -0.00042 D70 -3.14107 0.00000 0.00001 -0.00000 0.00001 -3.14106 D71 3.13563 -0.00000 -0.00000 0.00001 0.00000 3.13564 D72 -0.00500 -0.00000 -0.00000 0.00000 -0.00000 -0.00500 D73 3.14046 -0.00000 -0.00001 0.00000 -0.00001 3.14046 D74 0.00734 -0.00000 -0.00001 0.00000 -0.00001 0.00734 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 0.00000 -0.00000 0.00000 -3.12887 D77 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00215 D80 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 0.00000 -0.00000 0.00000 -0.00000 3.13218 D84 -0.00813 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00112 0.00000 0.00003 -0.00002 0.00001 0.00113 D86 -3.13695 0.00000 0.00009 -0.00001 0.00008 -3.13687 D87 3.13935 0.00000 -0.00001 -0.00001 -0.00002 3.13933 D88 0.00127 0.00000 0.00004 0.00001 0.00005 0.00132 D89 -3.06014 0.00000 0.00058 0.00001 0.00059 -3.05954 D90 0.08202 0.00000 0.00058 0.00001 0.00059 0.08261 D91 0.08496 0.00000 0.00063 -0.00000 0.00062 0.08558 D92 -3.05607 0.00000 0.00062 -0.00000 0.00062 -3.05545 D93 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D96 -3.13993 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-3.14004 -0.00000 0.00001 0.00000 0.00001 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00038 0.00000 0.00001 -0.00000 0.00001 -0.00037 D117 -0.00065 0.00000 -0.00001 -0.00000 -0.00001 -0.00065 D118 -3.14115 0.00000 0.00001 -0.00000 0.00001 -3.14114 D119 3.13799 0.00000 -0.00003 -0.00000 -0.00003 3.13796 D120 -0.00251 0.00000 -0.00002 -0.00000 -0.00002 -0.00253 D121 0.00139 -0.00000 0.00001 0.00000 0.00001 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14132 -0.00000 0.00001 -0.00000 0.00001 -3.14131 D124 -0.00082 -0.00000 -0.00001 0.00000 -0.00001 -0.00082 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002059 0.000006 NO RMS Displacement 0.000324 0.000004 NO Predicted change in Energy=-5.992921D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749363 -1.717599 2.571022 2 9 0 -3.569008 -1.119675 1.742130 3 9 0 -7.011763 -1.113228 -1.426464 4 8 0 -0.871379 0.273035 -1.265578 5 7 0 -2.120298 2.042582 0.712786 6 7 0 1.547388 -1.021884 0.237517 7 7 0 -1.811918 2.737040 -0.404640 8 7 0 -3.472959 3.764866 0.721273 9 7 0 8.646029 0.961645 -1.665507 10 6 0 -1.558779 -0.215602 -0.141370 11 6 0 -0.888452 -1.567479 0.262992 12 6 0 -1.430056 0.804257 1.015025 13 6 0 -3.037045 -0.461445 -0.474262 14 6 0 -0.806257 -2.524864 -0.929115 15 6 0 0.476062 -1.387634 0.873739 16 6 0 -3.968783 -0.897406 0.469199 17 6 0 -3.518185 -0.259390 -1.770194 18 6 0 2.649617 -0.972659 1.061988 19 6 0 -5.304880 -1.123471 0.181553 20 6 0 -4.850675 -0.472861 -2.110401 21 6 0 -3.111866 2.667166 1.367479 22 6 0 2.402365 -1.318615 2.368217 23 6 0 -5.723356 -0.901787 -1.122302 24 6 0 3.944626 -0.566129 0.496874 25 6 0 -2.653346 3.757817 -0.355702 26 6 0 5.123519 -0.588500 1.258135 27 6 0 4.012519 -0.142276 -0.838887 28 6 0 6.332656 -0.196598 0.707991 29 6 0 5.216818 0.251348 -1.400553 30 6 0 6.386776 0.227315 -0.628453 31 6 0 7.632043 0.631991 -1.200383 32 1 0 -1.531303 -2.011223 1.029341 33 1 0 -0.370829 1.027294 1.166580 34 1 0 -1.849737 0.411559 1.941029 35 1 0 -0.150392 -2.115468 -1.698763 36 1 0 -1.797057 -2.689026 -1.360396 37 1 0 -0.407163 -3.490143 -0.606768 38 1 0 -1.063164 1.229285 -1.327876 39 1 0 -2.812934 0.067692 -2.525803 40 1 0 -5.990688 -1.460160 0.949740 41 1 0 -5.210878 -0.312638 -3.120326 42 1 0 -3.526525 2.297263 2.294908 43 1 0 3.085493 -1.357061 3.204646 44 1 0 -2.666539 4.519247 -1.123535 45 1 0 5.103903 -0.920247 2.290940 46 1 0 3.102725 -0.125505 -1.428256 47 1 0 7.237922 -0.218772 1.305242 48 1 0 5.257985 0.578758 -2.434034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437668 0.000000 3 F 8.751013 4.678952 0.000000 4 O 4.616159 4.273540 6.296978 0.000000 5 N 5.082022 3.627420 6.201770 2.933431 0.000000 6 N 2.562442 5.333942 8.719877 3.128346 4.802995 7 N 5.937889 4.750814 6.550349 2.774373 1.351299 8 N 7.162890 4.991004 6.397790 4.786302 2.189984 9 N 9.353281 12.851109 15.796477 9.550664 11.078741 10 C 3.865305 2.899300 5.673820 1.405392 2.478766 11 C 2.834074 3.094149 6.368324 2.392553 3.840873 12 C 3.678417 2.967374 6.386945 2.407377 1.449562 13 C 5.018820 2.372476 4.138827 2.419866 2.918845 14 C 3.914407 4.091809 6.383446 2.818810 5.028330 15 C 1.750525 4.145901 7.837969 3.024913 4.305040 16 C 5.229844 1.352618 3.591636 3.738087 3.481344 17 C 6.259752 3.616503 3.612794 2.746579 3.663107 18 C 2.538323 6.257436 9.977696 4.400765 5.653823 19 C 6.535779 2.334238 2.345053 4.868300 4.521909 20 C 7.404426 4.111330 2.355449 4.135806 4.663990 21 C 5.965212 3.832689 6.107921 4.205310 1.342362 22 C 1.712522 6.007400 10.152221 5.143463 5.873038 23 C 7.496818 3.590774 1.340602 4.994238 5.001888 24 C 3.979658 7.636214 11.137370 5.196570 6.605701 25 C 7.079853 5.387881 6.623398 4.018331 2.089937 26 C 4.704443 8.722180 12.439754 6.561263 7.726117 27 C 4.975672 8.068241 11.082544 4.920062 6.692738 28 C 6.079268 9.998223 13.545097 7.484227 8.744506 29 C 6.293514 9.431166 12.304509 6.089732 7.842703 30 C 6.767551 10.322387 13.489059 7.286208 8.801388 31 C 8.192396 11.712824 14.749168 8.511245 10.037836 32 H 2.768471 2.335629 6.072299 3.304540 4.108583 33 H 3.280507 3.894750 7.443636 2.595159 2.073012 34 H 3.418409 2.310872 6.349134 3.355399 2.059617 35 H 4.381657 4.951594 6.939528 2.532275 5.194755 36 H 4.783719 3.902350 5.447997 3.104783 5.175971 37 H 3.818091 4.597141 7.066991 3.848511 5.940295 38 H 5.212560 4.606713 6.393975 0.977280 2.437885 39 H 6.469532 4.494078 4.498143 2.323783 3.855955 40 H 6.937082 2.570670 2.609464 5.841141 5.225444 41 H 8.360013 5.195240 2.598712 4.755455 5.458158 42 H 5.871845 3.461623 6.134080 4.881020 2.132005 43 H 2.447238 6.817454 11.111310 6.188453 6.698298 44 H 8.013512 6.389360 7.120218 4.612276 3.131185 45 H 4.435791 8.692546 12.674609 7.055264 7.966054 46 H 4.905843 7.453303 10.162601 3.997349 6.046869 47 H 6.778649 10.853212 14.536705 8.521253 9.645776 48 H 7.116987 9.911650 12.426775 6.247228 8.153792 6 7 8 9 10 6 N 0.000000 7 N 5.082009 0.000000 8 N 6.953481 2.254588 0.000000 9 N 7.612266 10.682250 12.665885 0.000000 10 C 3.231396 2.975144 4.500263 10.384941 0.000000 11 C 2.496326 4.452798 5.943367 10.050966 1.562184 12 C 3.578336 2.428356 3.609010 10.427728 1.547233 13 C 4.673088 3.425798 4.413732 11.829560 1.535099 14 C 3.026487 5.382756 7.028214 10.101669 2.553336 15 C 1.298573 4.886925 6.493556 8.872161 2.558258 16 C 5.522437 4.315652 4.695335 12.928516 2.577939 17 C 5.502030 3.708730 4.733297 12.225792 2.548383 18 C 1.377347 5.984827 7.748947 6.865691 4.442049 19 C 6.853250 5.239079 5.248150 14.226286 3.868046 20 C 6.837351 4.737840 5.279661 13.580014 3.844457 21 C 6.049344 2.198898 1.323978 12.261970 3.605420 22 C 2.314934 6.472809 7.941892 7.775208 4.817191 23 C 7.397787 5.390311 5.499156 14.499886 4.333218 24 C 2.453921 6.697869 8.592348 5.395663 5.551368 25 C 6.390902 1.323776 1.353400 11.713670 4.126993 26 C 3.744088 7.869201 9.650879 4.833085 6.837454 27 C 2.830057 6.511766 8.586749 4.834393 5.615271 28 C 4.878651 8.728016 10.575608 3.510942 7.937035 29 C 4.215342 7.521545 9.610369 3.512009 6.907409 30 C 5.072482 8.577144 10.561743 2.592093 7.972783 31 C 6.467293 9.708390 11.697382 1.163263 9.290378 32 H 3.329282 4.968002 6.101487 10.939755 2.143729 33 H 2.956662 2.732892 4.161227 9.451390 2.160266 34 H 4.061671 3.303249 3.920118 11.111741 2.194168 35 H 2.797778 5.289825 7.174563 9.319160 2.831699 36 H 4.064234 5.509617 6.985322 11.067002 2.767784 37 H 3.259661 6.386861 7.987363 10.143946 3.502204 38 H 3.785921 1.919979 4.054047 9.718748 1.934200 39 H 5.275938 3.553418 4.964699 11.525931 2.709000 40 H 7.584322 6.075603 5.804486 15.064466 4.730884 41 H 7.579729 5.313041 5.865517 13.991217 4.713960 42 H 6.402671 3.228132 2.152453 12.870114 4.015216 43 H 3.358864 7.333024 8.684156 7.746893 5.836781 44 H 7.093221 2.103199 2.150051 11.871161 4.960904 45 H 4.108002 8.274690 9.898319 5.633973 7.127692 46 H 2.448952 5.778898 7.936944 5.653884 4.836715 47 H 5.845271 9.672648 11.442612 3.493064 8.914855 48 H 4.844354 7.665517 9.815123 3.495151 7.235716 11 12 13 14 15 11 C 0.000000 12 C 2.546375 0.000000 13 C 2.526521 2.530295 0.000000 14 C 1.531163 3.905362 3.072622 0.000000 15 C 1.505741 2.908201 3.875159 2.487553 0.000000 16 C 3.159107 3.104628 1.395820 3.821711 4.490058 17 C 3.572176 3.639928 1.397055 3.632402 4.921110 18 C 3.675614 4.450098 5.912659 4.279824 2.220807 19 C 4.439438 4.407388 2.451825 4.840981 5.828224 20 C 4.746620 4.806242 2.442609 4.686521 6.173819 21 C 4.908735 2.534391 3.631228 6.127590 5.436764 22 C 3.914509 4.585321 6.196903 4.756331 2.439030 23 C 5.073311 5.090303 2.798236 5.181657 6.530928 24 C 4.941259 5.570785 7.049666 5.333008 3.584387 25 C 5.644149 3.478339 4.238331 6.573630 6.146575 26 C 6.171913 6.704343 8.343390 6.610280 4.731303 27 C 5.221576 5.827052 7.066200 5.376380 4.121957 28 C 7.363542 7.832987 9.447708 7.685377 5.978774 29 C 6.584059 7.093776 8.336207 6.648837 5.507580 30 C 7.546184 8.008542 9.450215 7.707438 6.308817 31 C 8.920649 9.330560 10.749526 9.013558 7.719387 32 H 1.094284 2.817336 2.632468 2.150598 2.107746 33 H 2.795935 1.093012 3.466614 4.147212 2.575822 34 H 2.767033 1.089875 2.829394 4.236645 3.128185 35 H 2.166450 4.186523 3.545132 1.090927 2.745898 36 H 2.172284 4.240323 2.699059 1.092995 3.442681 37 H 2.164430 4.703020 4.013334 1.093136 2.718922 38 H 3.222309 2.409241 2.735587 3.783999 3.750279 39 H 3.762286 3.871995 2.130501 3.646576 4.948975 40 H 5.149364 5.092270 3.427713 5.616229 6.467604 41 H 5.630704 5.713422 3.427732 5.394074 7.032031 42 H 5.101406 2.874430 3.939335 6.406800 5.623067 43 H 4.948721 5.464057 7.198747 5.796332 3.499027 44 H 6.490938 4.461331 5.036479 7.288206 6.982570 45 H 6.359230 6.877100 8.609988 6.919071 4.862491 46 H 4.568271 5.232607 6.222519 4.613697 3.713692 47 H 8.303207 8.732963 10.430746 8.661363 6.875695 48 H 7.046912 7.528396 8.586633 6.976552 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645320 6.824353 0.000000 19 C 1.385280 2.783564 8.004495 0.000000 20 C 2.759041 1.391705 8.158936 2.425417 0.000000 21 C 3.774571 4.309852 6.821755 4.537032 4.997888 22 C 6.661472 7.300775 1.373701 8.013813 8.566208 23 C 2.368844 2.386466 8.653486 1.387192 1.386322 24 C 7.920388 7.805590 1.470261 9.271646 9.174089 25 C 4.907335 4.345881 7.246287 5.580882 5.079947 26 C 9.131692 9.162867 2.511223 10.497463 10.528293 27 C 8.122961 7.588976 2.482008 9.424328 8.960036 28 C 10.328011 10.157973 3.780524 11.686252 11.536315 29 C 9.444092 8.757726 3.762024 10.728435 10.118438 30 C 10.474131 9.982420 4.273626 11.797268 11.356352 31 C 11.819717 11.200305 5.702437 13.128418 12.564517 32 H 2.737819 3.854090 4.308106 3.968215 4.821076 33 H 4.139575 4.492889 3.624065 5.471830 5.749617 34 H 2.893101 4.123963 4.788837 4.170143 5.118781 35 H 4.556736 3.846057 4.094851 5.575696 4.996025 36 H 3.357635 3.005553 5.346659 4.139250 3.846880 37 H 4.534879 4.633549 4.297252 5.496382 5.577607 38 H 4.024290 2.904983 4.934040 5.079960 4.225505 39 H 3.352229 1.084116 6.617706 3.867615 2.148755 40 H 2.153071 3.866932 8.654775 1.083423 3.411577 41 H 3.843103 2.165848 8.928312 3.401278 1.084143 42 H 3.706038 4.802249 7.096282 4.396616 5.369703 43 H 7.580024 8.340412 2.220076 8.921436 9.592409 44 H 5.794201 4.896819 7.949783 6.364303 5.537644 45 H 9.253804 9.553531 2.745286 10.622315 10.893374 46 H 7.362227 6.631085 2.669136 8.618308 7.990153 47 H 11.258319 11.187215 4.656185 12.625491 12.564448 48 H 9.784736 8.841060 4.629540 11.014218 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877112 0.000000 23 C 5.075069 8.853520 0.000000 24 C 7.810648 2.539041 9.808378 0.000000 25 C 2.090242 7.664862 5.632455 7.934521 0.000000 26 C 8.856234 3.028206 11.109425 1.403498 9.053981 27 C 7.969810 3.776492 9.769567 1.403040 7.738085 28 C 9.891161 4.411629 12.214528 2.425657 9.875074 29 C 9.103030 4.958786 11.004297 2.426308 8.679085 30 C 10.008037 5.219718 12.172677 2.803571 9.708895 31 C 11.232428 6.624901 13.443410 4.232401 10.783020 32 H 4.949731 4.212605 4.840839 5.688376 6.038140 33 H 3.200441 3.825941 6.132690 4.648726 3.870786 34 H 2.647582 4.610462 5.110167 6.051123 4.137415 35 H 6.406696 4.867429 5.732648 4.898004 6.524114 36 H 6.152952 5.780633 4.320502 6.397114 6.580609 37 H 7.008960 4.632442 5.935256 5.357794 7.592186 38 H 3.678263 5.671224 5.128462 5.624160 3.141222 39 H 4.690871 7.285096 3.373465 7.429867 4.283903 40 H 5.049450 8.513251 2.162546 9.985732 6.330032 41 H 5.781477 9.439150 2.145188 9.847418 5.545512 42 H 1.081154 6.944903 5.170813 8.200611 3.149824 43 H 7.614252 1.080627 9.824743 2.948849 8.471855 44 H 3.135868 8.483322 6.223483 8.496721 1.081442 45 H 9.012279 2.731846 11.352538 2.165178 9.437369 46 H 7.364529 4.040696 8.865434 2.146875 7.025875 47 H 10.744795 5.071704 13.204325 3.408799 10.789308 48 H 9.426948 5.900526 11.158069 3.409678 8.775821 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427284 0.000000 30 C 2.412588 2.412048 1.403108 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141434 8.077004 7.520689 8.393766 33 H 5.727743 4.960195 6.829710 6.197908 7.037566 34 H 7.077624 6.511583 8.297096 7.818442 8.629966 35 H 6.236105 4.686438 7.176659 5.873473 7.026290 36 H 7.691767 6.364674 8.751152 7.605383 8.718710 37 H 6.518117 5.549386 7.615852 6.801325 7.744519 38 H 6.947434 5.280421 7.802311 6.356085 7.549486 39 H 8.816805 7.033959 9.704076 8.110292 9.394683 40 H 11.152601 10.246959 12.390313 11.578486 12.591262 41 H 11.227055 9.502896 12.162346 10.583597 11.874618 42 H 9.177461 8.521104 10.292769 9.710213 10.540600 43 H 2.921155 4.322643 4.257233 5.323287 5.301072 44 H 9.614907 8.149886 10.323720 8.968780 10.031366 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393327 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084760 3.409868 2.159309 48 H 3.874620 2.148387 3.410046 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354923 3.255475 0.000000 34 H 9.991056 2.608150 1.779345 0.000000 35 H 8.268204 3.059466 4.258607 4.745706 0.000000 36 H 9.998134 2.498176 4.714951 4.529438 1.776222 37 H 9.053906 2.475430 4.853177 4.878071 1.774293 38 H 8.716630 4.034417 2.596620 3.460218 3.486844 39 H 10.543847 4.313179 4.529725 4.582421 3.541090 40 H 13.949155 4.494009 6.149574 4.651179 6.446166 41 H 13.019951 5.800362 6.602958 6.118745 5.556938 42 H 11.811174 4.913819 3.583903 2.548083 6.842505 43 H 6.635641 5.145356 4.667443 5.392702 5.923643 44 H 11.008063 6.969266 4.765358 5.189587 7.119081 45 H 4.581514 6.841625 5.918598 7.088671 6.704767 46 H 4.597875 5.574041 4.486390 6.013933 3.823074 47 H 2.675310 8.954793 7.711355 9.131653 8.198090 48 H 2.675982 8.049683 6.696951 8.347984 6.086872 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986580 4.819060 0.000000 39 H 3.160645 4.704107 2.417855 0.000000 40 H 4.943014 6.141604 6.058147 4.950945 0.000000 41 H 4.516497 6.284122 4.774299 2.499648 4.300041 42 H 6.419920 7.186391 4.509244 5.359053 4.690394 43 H 6.815646 5.592457 6.666655 8.346221 9.352662 44 H 7.264385 8.337994 3.665571 4.669488 7.148548 45 H 8.005253 6.735944 7.466528 9.319515 11.188400 46 H 5.530289 4.931018 4.381799 6.019713 9.493489 47 H 9.738512 8.532583 8.828261 10.760049 13.291484 48 H 7.848868 7.210323 6.450093 8.087604 11.922238 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484553 7.609237 0.000000 44 H 5.814459 4.166837 9.292470 0.000000 45 H 11.663863 9.210683 2.258240 10.080998 0.000000 46 H 8.486112 7.979894 4.793830 7.412893 4.297529 47 H 13.212383 11.098792 4.705965 11.244826 2.453101 48 H 10.529134 10.123426 6.345221 8.946672 4.959449 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305622 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): 0.2739903 0.0624905 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1693798374 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000001 0.000017 -0.000015 Rot= 1.000000 0.000014 0.000001 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3498. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3451 3146. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0073 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 0.000000361 -0.000003410 -0.000001938 2 9 0.000000151 -0.000002179 -0.000000305 3 9 -0.000000094 0.000001341 0.000000303 4 8 -0.000000137 0.000001348 0.000000510 5 7 0.000000796 -0.000001570 0.000003129 6 7 0.000000074 -0.000000100 -0.000001260 7 7 -0.000000210 0.000000233 0.000003471 8 7 0.000000502 -0.000000475 0.000005125 9 7 -0.000000480 0.000002062 -0.000000647 10 6 -0.000000171 0.000000363 0.000000602 11 6 0.000000098 -0.000000547 -0.000001401 12 6 0.000000371 -0.000000975 0.000001323 13 6 -0.000000145 0.000000478 -0.000000323 14 6 -0.000000034 0.000000883 -0.000002804 15 6 0.000000455 -0.000000755 -0.000001363 16 6 -0.000000232 -0.000000594 0.000000142 17 6 -0.000000446 0.000001802 0.000000416 18 6 0.000000062 -0.000001848 -0.000001823 19 6 0.000000301 -0.000000397 0.000000099 20 6 -0.000000448 0.000002201 0.000000655 21 6 -0.000000241 -0.000001745 0.000002991 22 6 0.000000489 -0.000001947 -0.000001684 23 6 -0.000000275 0.000001190 0.000000019 24 6 0.000000281 -0.000000485 -0.000001201 25 6 -0.000000918 0.000000519 0.000004912 26 6 0.000000512 -0.000001235 -0.000001529 27 6 -0.000000179 0.000001234 -0.000001446 28 6 -0.000000104 -0.000000869 -0.000000880 29 6 -0.000000539 0.000001567 -0.000000541 30 6 -0.000000140 0.000000997 -0.000001331 31 6 -0.000000069 0.000001463 -0.000000587 32 1 0.000000512 -0.000001161 -0.000001885 33 1 0.000000207 -0.000001329 0.000001301 34 1 0.000000447 -0.000002214 0.000000847 35 1 -0.000000239 0.000001859 -0.000002225 36 1 -0.000000137 0.000001538 -0.000002430 37 1 -0.000000123 0.000000710 -0.000003670 38 1 -0.000000395 0.000001267 0.000001898 39 1 -0.000000377 0.000002730 0.000000771 40 1 0.000000237 -0.000001269 -0.000000265 41 1 -0.000000683 0.000003300 0.000000737 42 1 0.000000423 -0.000002550 0.000003248 43 1 0.000000758 -0.000003392 -0.000002053 44 1 -0.000000333 0.000001182 0.000005670 45 1 0.000000475 -0.000002411 -0.000001934 46 1 -0.000000152 0.000001633 -0.000000634 47 1 0.000000345 -0.000001297 -0.000001528 48 1 -0.000000555 0.000002853 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005670 RMS 0.000001552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000151 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 21 22 24 DE= -4.32D-10 DEPred=-5.99D-10 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.32D-03 DXMaxT set to 8.75D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00037 0.00221 0.00268 0.00359 0.00528 Eigenvalues --- 0.00641 0.00975 0.01316 0.01449 0.01496 Eigenvalues --- 0.01793 0.01897 0.01921 0.02050 0.02062 Eigenvalues --- 0.02125 0.02130 0.02159 0.02161 0.02171 Eigenvalues --- 0.02172 0.02189 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02288 0.02463 Eigenvalues --- 0.02506 0.02653 0.02907 0.03879 0.04794 Eigenvalues --- 0.04898 0.04963 0.05436 0.05597 0.05619 Eigenvalues --- 0.05714 0.05875 0.06099 0.06531 0.06935 Eigenvalues --- 0.07240 0.08122 0.08722 0.09351 0.12502 Eigenvalues --- 0.14541 0.15452 0.15815 0.15958 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16013 0.16099 0.16189 0.16887 0.17409 Eigenvalues --- 0.18042 0.18818 0.20041 0.21764 0.22012 Eigenvalues --- 0.22632 0.22793 0.23323 0.23776 0.24010 Eigenvalues --- 0.24139 0.24558 0.24743 0.24911 0.25004 Eigenvalues --- 0.25079 0.25648 0.25880 0.26244 0.26963 Eigenvalues --- 0.27065 0.28261 0.29127 0.29525 0.30947 Eigenvalues --- 0.31883 0.32961 0.33700 0.34439 0.34483 Eigenvalues --- 0.34503 0.34588 0.34801 0.35001 0.35279 Eigenvalues --- 0.35390 0.35405 0.35430 0.35487 0.35532 Eigenvalues --- 0.35550 0.35614 0.35766 0.35978 0.36065 Eigenvalues --- 0.36463 0.41089 0.41607 0.42329 0.42642 Eigenvalues --- 0.42795 0.44202 0.44716 0.45397 0.46349 Eigenvalues --- 0.46638 0.47019 0.47270 0.47450 0.47616 Eigenvalues --- 0.47775 0.48593 0.49457 0.50696 0.52144 Eigenvalues --- 0.53058 0.53960 0.55903 0.56448 0.61566 Eigenvalues --- 0.64171 0.66493 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.14134906D-11. 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: 0.98428 0.01572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55756 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04309 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89993 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.930265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717577 2.571028 2 9 0 -3.569021 -1.119682 1.742124 3 9 0 -7.011752 -1.113233 -1.426495 4 8 0 -0.871376 0.273052 -1.265560 5 7 0 -2.120316 2.042581 0.712804 6 7 0 1.547393 -1.021881 0.237517 7 7 0 -1.811941 2.737044 -0.404620 8 7 0 -3.472991 3.764855 0.721295 9 7 0 8.646040 0.961601 -1.665530 10 6 0 -1.558779 -0.215594 -0.141359 11 6 0 -0.888448 -1.567472 0.262996 12 6 0 -1.430065 0.804260 1.015041 13 6 0 -3.037043 -0.461441 -0.474261 14 6 0 -0.806248 -2.524850 -0.929116 15 6 0 0.476066 -1.387624 0.873743 16 6 0 -3.968786 -0.897408 0.469191 17 6 0 -3.518174 -0.259382 -1.770196 18 6 0 2.649622 -0.972651 1.061987 19 6 0 -5.304881 -1.123476 0.181534 20 6 0 -4.850662 -0.472855 -2.110414 21 6 0 -3.111891 2.667154 1.367497 22 6 0 2.402368 -1.318590 2.368221 23 6 0 -5.723348 -0.901789 -1.122323 24 6 0 3.944631 -0.566129 0.496870 25 6 0 -2.653378 3.757814 -0.355680 26 6 0 5.123521 -0.588479 1.258137 27 6 0 4.012530 -0.142308 -0.838902 28 6 0 6.332660 -0.196588 0.707989 29 6 0 5.216830 0.251305 -1.400571 30 6 0 6.386785 0.227292 -0.628465 31 6 0 7.632054 0.631956 -1.200400 32 1 0 -1.531297 -2.011222 1.029344 33 1 0 -0.370840 1.027304 1.166598 34 1 0 -1.849744 0.411556 1.941043 35 1 0 -0.150382 -2.115449 -1.698760 36 1 0 -1.797047 -2.689009 -1.360400 37 1 0 -0.407156 -3.490131 -0.606774 38 1 0 -1.063171 1.229301 -1.327856 39 1 0 -2.812918 0.067706 -2.525799 40 1 0 -5.990693 -1.460171 0.949716 41 1 0 -5.210857 -0.312629 -3.120341 42 1 0 -3.526548 2.297246 2.294923 43 1 0 3.085496 -1.357029 3.204650 44 1 0 -2.666576 4.519247 -1.123510 45 1 0 5.103901 -0.920200 2.290950 46 1 0 3.102738 -0.125553 -1.428275 47 1 0 7.237923 -0.218746 1.305244 48 1 0 5.258001 0.578690 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616148 4.273542 6.296975 0.000000 5 N 5.082013 3.627417 6.201767 2.933429 0.000000 6 N 2.562442 5.333957 8.719876 3.128345 4.803011 7 N 5.937881 4.750808 6.550335 2.774372 1.351299 8 N 7.162882 4.990994 6.397779 4.786302 2.189985 9 N 9.353281 12.851131 15.796472 9.550670 11.078782 10 C 3.865299 2.899302 5.673820 1.405392 2.478764 11 C 2.834074 3.094157 6.368325 2.392553 3.840873 12 C 3.678407 2.967379 6.386948 2.407375 1.449562 13 C 5.018821 2.372477 4.138827 2.419866 2.918842 14 C 3.914414 4.091813 6.383441 2.818811 5.028330 15 C 1.750525 4.145915 7.837972 3.024908 4.305044 16 C 5.229853 1.352618 3.591635 3.738087 3.481340 17 C 6.259750 3.616503 3.612793 2.746577 3.663104 18 C 2.538324 6.257453 9.977697 4.400759 5.653835 19 C 6.535790 2.334238 2.345053 4.868299 4.521905 20 C 7.404427 4.111330 2.355449 4.135803 4.663986 21 C 5.965204 3.832681 6.107916 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143452 5.873035 23 C 7.496825 3.590774 1.340602 4.994237 5.001884 24 C 3.979658 7.636233 11.137369 5.196568 6.605723 25 C 7.079845 5.387871 6.623380 4.018331 2.089938 26 C 4.704442 8.722196 12.439753 6.561256 7.726127 27 C 4.975673 8.068263 11.082542 4.920071 6.692781 28 C 6.079267 9.998241 13.545095 7.484223 8.744524 29 C 6.293515 9.431189 12.304505 6.089742 7.842750 30 C 6.767552 10.322408 13.489056 7.286212 8.801422 31 C 8.192396 11.712846 14.749164 8.511250 10.037875 32 H 2.768473 2.335641 6.072307 3.304540 4.108583 33 H 3.280496 3.894758 7.443637 2.595154 2.073012 34 H 3.418401 2.310881 6.349143 3.355398 2.059617 35 H 4.381659 4.951599 6.939522 2.532279 5.194756 36 H 4.783726 3.902350 5.447988 3.104782 5.175966 37 H 3.818104 4.597145 7.066985 3.848512 5.940295 38 H 5.212550 4.606710 6.393967 0.977280 2.437883 39 H 6.469525 4.494079 4.498143 2.323780 3.855954 40 H 6.937097 2.570670 2.609464 5.841140 5.225440 41 H 8.360013 5.195241 2.598711 4.755452 5.458155 42 H 5.871838 3.461616 6.134082 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188440 6.698292 44 H 8.013504 6.389349 7.120196 4.612276 3.131186 45 H 4.435789 8.692559 12.674609 7.055251 7.966048 46 H 4.905845 7.453327 10.162599 3.997367 6.046926 47 H 6.778648 10.853229 14.536703 8.521246 9.645787 48 H 7.116989 9.911675 12.426770 6.247245 8.153851 6 7 8 9 10 6 N 0.000000 7 N 5.082026 0.000000 8 N 6.953499 2.254588 0.000000 9 N 7.612266 10.682297 12.665943 0.000000 10 C 3.231401 2.975142 4.500262 10.384952 0.000000 11 C 2.496325 4.452798 5.943368 10.050964 1.562185 12 C 3.578350 2.428357 3.609010 10.427757 1.547233 13 C 4.673091 3.425789 4.413727 11.829565 1.535099 14 C 3.026479 5.382754 7.028212 10.101654 2.553336 15 C 1.298573 4.886929 6.493561 8.872161 2.558258 16 C 5.522445 4.315643 4.695324 12.928527 2.577940 17 C 5.502026 3.708720 4.733292 12.225787 2.548383 18 C 1.377346 5.984841 7.748963 6.865691 4.442051 19 C 6.853255 5.239067 5.248137 14.226292 3.868046 20 C 6.837347 4.737828 5.279654 13.580006 3.844457 21 C 6.049361 2.198897 1.323978 12.262019 3.605418 22 C 2.314933 6.472806 7.941891 7.775208 4.817186 23 C 7.397787 5.390297 5.499145 14.499883 4.333219 24 C 2.453921 6.697893 8.592375 5.395663 5.551373 25 C 6.390920 1.323776 1.353400 11.713726 4.126991 26 C 3.744088 7.869212 9.650893 4.833085 6.837454 27 C 2.830058 6.511815 8.586802 4.834393 5.615285 28 C 4.878651 8.728037 10.575633 3.510943 7.937038 29 C 4.215342 7.521599 9.610429 3.512009 6.907423 30 C 5.072482 8.577183 10.561789 2.592093 7.972792 31 C 6.467294 9.708435 11.697436 1.163263 9.290389 32 H 3.329281 4.968002 6.101486 10.939753 2.143730 33 H 2.956682 2.732894 4.161229 9.451423 2.160265 34 H 4.061685 3.303249 3.920119 11.111769 2.194169 35 H 2.797767 5.289827 7.174565 9.319141 2.831701 36 H 4.064226 5.509610 6.985314 11.066984 2.767782 37 H 3.259653 6.386861 7.987361 10.143926 3.502204 38 H 3.785929 1.919978 4.054046 9.718769 1.934198 39 H 5.275929 3.553410 4.964698 11.525921 2.708999 40 H 7.584330 6.075591 5.804472 15.064477 4.730885 41 H 7.579722 5.313029 5.865511 13.991202 4.713960 42 H 6.402687 3.228131 2.152453 12.870161 4.015215 43 H 3.358864 7.333018 8.684153 7.746893 5.836775 44 H 7.093239 2.103200 2.150051 11.871223 4.960903 45 H 4.108002 8.274685 9.898315 5.633974 7.127686 46 H 2.448952 5.778962 7.937011 5.653883 4.836735 47 H 5.845271 9.672661 11.442629 3.493066 8.914855 48 H 4.844354 7.665586 9.815200 3.495150 7.235735 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487552 0.000000 16 C 3.159112 3.104631 1.395820 3.821711 4.490066 17 C 3.572175 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450108 5.912660 4.279819 2.220806 19 C 4.439442 4.407391 2.451825 4.840980 5.828231 20 C 4.746620 4.806243 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631223 6.127587 5.436769 22 C 3.914509 4.585317 6.196903 4.756334 2.439030 23 C 5.073313 5.090305 2.798236 5.181653 6.530930 24 C 4.941259 5.570802 7.049669 5.332999 3.584387 25 C 5.644149 3.478341 4.238322 6.573628 6.146579 26 C 6.171912 6.704350 8.343390 6.610278 4.731303 27 C 5.221575 5.827086 7.066207 5.376362 4.121958 28 C 7.363541 7.833000 9.447709 7.685371 5.978773 29 C 6.584058 7.093811 8.336215 6.648818 5.507580 30 C 7.546184 8.008567 9.450220 7.707425 6.308817 31 C 8.920648 9.330588 10.749532 9.013544 7.719387 32 H 1.094284 2.817338 2.632474 2.150598 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575828 34 H 2.767035 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186527 3.545131 1.090927 2.745895 36 H 2.172283 4.240322 2.699054 1.092994 3.442680 37 H 2.164430 4.703022 4.013331 1.093136 2.718924 38 H 3.222309 2.409239 2.735581 3.783999 3.750277 39 H 3.762283 3.871994 2.130501 3.646569 4.948969 40 H 5.149370 5.092273 3.427713 5.616228 6.467613 41 H 5.630704 5.713423 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939333 6.406798 5.623072 43 H 4.948721 5.464051 7.198747 5.796336 3.499027 44 H 6.490939 4.461332 5.036469 7.288203 6.982574 45 H 6.359230 6.877094 8.609984 6.919075 4.862491 46 H 4.568270 5.232652 6.222530 4.613671 3.713692 47 H 8.303206 8.732971 10.430746 8.661361 6.875694 48 H 7.046911 7.528440 8.586644 6.976528 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309849 6.821770 4.537025 4.997884 22 C 6.661480 7.300770 1.373701 8.013822 8.566205 23 C 2.368844 2.386466 8.653488 1.387193 1.386322 24 C 7.920397 7.805585 1.470261 9.271653 9.174084 25 C 4.907322 4.345871 7.246302 5.580866 5.079932 26 C 9.131699 9.162860 2.511223 10.497469 10.528287 27 C 8.122973 7.588973 2.482008 9.424336 8.960031 28 C 10.328019 10.157966 3.780524 11.686258 11.536308 29 C 9.444104 8.757724 3.762024 10.728443 10.118433 30 C 10.474142 9.982415 4.273626 11.797276 11.356345 31 C 11.819729 11.200301 5.702437 13.128426 12.564511 32 H 2.737829 3.854095 4.308105 3.968225 4.821082 33 H 4.139578 4.492887 3.624079 5.471833 5.749616 34 H 2.893108 4.123968 4.788848 4.170151 5.118788 35 H 4.556737 3.846052 4.094842 5.575695 4.996019 36 H 3.357632 3.005545 5.346654 4.139245 3.846871 37 H 4.534879 4.633543 4.297250 5.496380 5.577600 38 H 4.024285 2.904976 4.934042 5.079953 4.225496 39 H 3.352229 1.084116 6.617695 3.867615 2.148755 40 H 2.153071 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706033 4.802251 7.096297 4.396614 5.369705 43 H 7.580032 8.340407 2.220076 8.921446 9.592407 44 H 5.794187 4.896807 7.949798 6.364285 5.537626 45 H 9.253809 9.553522 2.745285 10.622321 10.893367 46 H 7.362241 6.631086 2.669137 8.618317 7.990150 47 H 11.258326 11.187207 4.656184 12.625497 12.564440 48 H 9.784751 8.841059 4.629541 11.014226 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877111 0.000000 23 C 5.075063 8.853523 0.000000 24 C 7.810673 2.539041 9.808378 0.000000 25 C 2.090242 7.664861 5.632438 7.934549 0.000000 26 C 8.856247 3.028205 11.109425 1.403498 9.053996 27 C 7.969858 3.776493 9.769568 1.403040 7.738139 28 C 9.891184 4.411627 12.214527 2.425657 9.875099 29 C 9.103083 4.958787 11.004297 2.426308 8.679147 30 C 10.008078 5.219718 12.172676 2.803571 9.708942 31 C 11.232474 6.624900 13.443409 4.232401 10.783073 32 H 4.949730 4.212606 4.840847 5.688375 6.038140 33 H 3.200442 3.825938 6.132691 4.648748 3.870788 34 H 2.647582 4.610461 5.110175 6.051140 4.137416 35 H 6.406697 4.867427 5.732644 4.897991 6.524115 36 H 6.152944 5.780636 4.320495 6.397105 6.580600 37 H 7.008958 4.632451 5.935251 5.357786 7.592185 38 H 3.678261 5.671216 5.128454 5.624169 3.141221 39 H 4.690871 7.285085 3.373465 7.429855 4.283896 40 H 5.049442 8.513265 2.162546 9.985743 6.330016 41 H 5.781475 9.439145 2.145188 9.847408 5.545499 42 H 1.081154 6.944904 5.170814 8.200636 3.149823 43 H 7.614249 1.080627 9.824748 2.948849 8.471851 44 H 3.135867 8.483320 6.223463 8.496749 1.081442 45 H 9.012276 2.731843 11.352537 2.165178 9.437365 46 H 7.364588 4.040697 8.865435 2.146876 7.025943 47 H 10.744810 5.071703 13.204324 3.408799 10.789325 48 H 9.427015 5.900527 11.158069 3.409678 8.775900 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403108 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077003 7.520687 8.393765 33 H 5.727752 4.960237 6.829725 6.197950 7.037596 34 H 7.077631 6.511614 8.297108 7.818474 8.629990 35 H 6.236099 4.686414 7.176650 5.873449 7.026273 36 H 7.691764 6.364655 8.751145 7.605363 8.718696 37 H 6.518118 5.549362 7.615848 6.801299 7.744503 38 H 6.947434 5.280447 7.802316 6.356113 7.549504 39 H 8.816792 7.033951 9.704063 8.110284 9.394673 40 H 11.152611 10.246969 12.390323 11.578497 12.591273 41 H 11.227044 9.502885 12.162334 10.583586 11.874605 42 H 9.177474 8.521149 10.292791 9.710263 10.540639 43 H 2.921152 4.322644 4.257231 5.323287 5.301071 44 H 9.614922 8.149942 10.323746 8.968845 10.031415 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393327 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084760 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354956 3.255478 0.000000 34 H 9.991083 2.608152 1.779345 0.000000 35 H 8.268187 3.059467 4.258612 4.745709 0.000000 36 H 9.998118 2.498178 4.714952 4.529438 1.776222 37 H 9.053888 2.475428 4.853182 4.878073 1.774293 38 H 8.716651 4.034416 2.596618 3.460217 3.486847 39 H 10.543837 4.313181 4.529720 4.582424 3.541082 40 H 13.949166 4.494020 6.149579 4.651188 6.446165 41 H 13.019938 5.800367 6.602956 6.118752 5.556929 42 H 11.811218 4.913818 3.583903 2.548083 6.842505 43 H 6.635640 5.145357 4.667436 5.392698 5.923642 44 H 11.008121 6.969265 4.765361 5.189588 7.119083 45 H 4.581514 6.841625 5.918592 7.088667 6.704767 46 H 4.597875 5.574039 4.486445 6.013973 3.823040 47 H 2.675310 8.954792 7.711364 9.131660 8.198083 48 H 2.675983 8.049681 6.697003 8.348024 6.086843 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819061 0.000000 39 H 3.160637 4.704099 2.417847 0.000000 40 H 4.943009 6.141603 6.058140 4.950945 0.000000 41 H 4.516489 6.284113 4.774290 2.499649 4.300041 42 H 6.419914 7.186388 4.509242 5.359056 4.690392 43 H 6.815650 5.592468 6.666644 8.346209 9.352678 44 H 7.264376 8.337993 3.665571 4.669481 7.148528 45 H 8.005257 6.735956 7.466518 9.319499 11.188410 46 H 5.530263 4.930983 4.381838 6.019709 9.493500 47 H 9.738509 8.532584 8.828262 10.760035 13.291494 48 H 7.848842 7.210290 6.450132 8.087599 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.484548 7.609235 0.000000 44 H 5.814441 4.166837 9.292466 0.000000 45 H 11.663852 9.210680 2.258235 10.080994 0.000000 46 H 8.486103 7.979949 4.793832 7.412964 4.297529 47 H 13.212370 11.098807 4.705962 11.244844 2.453101 48 H 10.529122 10.123489 6.345222 8.946757 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739906 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688755048 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000001 -0.000001 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 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 0.000000466 -0.000002879 -0.000002070 2 9 0.000000386 -0.000002017 -0.000000570 3 9 -0.000000317 0.000001354 0.000000266 4 8 -0.000000051 0.000001261 0.000000402 5 7 0.000000011 -0.000000863 0.000002829 6 7 0.000000088 -0.000000168 -0.000001382 7 7 -0.000000015 0.000000352 0.000003359 8 7 0.000000091 -0.000000868 0.000005009 9 7 -0.000000356 0.000002088 -0.000000614 10 6 -0.000000059 0.000000168 0.000000374 11 6 0.000000026 -0.000000317 -0.000001429 12 6 0.000000190 -0.000001135 0.000001211 13 6 -0.000000279 0.000000389 0.000000008 14 6 -0.000000109 0.000000921 -0.000002703 15 6 0.000000248 -0.000001028 -0.000001378 16 6 0.000000120 -0.000000709 0.000000166 17 6 -0.000000364 0.000001844 0.000000509 18 6 0.000000132 -0.000001323 -0.000001524 19 6 0.000000162 -0.000000355 -0.000000017 20 6 -0.000000478 0.000002178 0.000000569 21 6 0.000000202 -0.000001771 0.000003706 22 6 0.000000575 -0.000002511 -0.000001702 23 6 -0.000000125 0.000001131 0.000000148 24 6 0.000000177 -0.000000438 -0.000001307 25 6 -0.000000244 0.000000237 0.000004921 26 6 0.000000479 -0.000001272 -0.000001531 27 6 -0.000000185 0.000001104 -0.000001145 28 6 0.000000059 -0.000000704 -0.000001265 29 6 -0.000000239 0.000001642 -0.000000553 30 6 -0.000000040 0.000000943 -0.000001131 31 6 -0.000000453 0.000001387 -0.000000590 32 1 0.000000312 -0.000001188 -0.000001845 33 1 0.000000196 -0.000001324 0.000001342 34 1 0.000000372 -0.000002227 0.000000919 35 1 -0.000000278 0.000001867 -0.000002198 36 1 -0.000000170 0.000001491 -0.000002476 37 1 -0.000000077 0.000000678 -0.000003659 38 1 -0.000000291 0.000001458 0.000001736 39 1 -0.000000464 0.000002682 0.000000793 40 1 0.000000235 -0.000001254 -0.000000280 41 1 -0.000000658 0.000003302 0.000000768 42 1 0.000000359 -0.000002584 0.000003346 43 1 0.000000717 -0.000003454 -0.000002074 44 1 -0.000000328 0.000001146 0.000005634 45 1 0.000000486 -0.000002436 -0.000001977 46 1 -0.000000243 0.000001656 -0.000000655 47 1 0.000000285 -0.000001297 -0.000001585 48 1 -0.000000553 0.000002841 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000054 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 -- 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 25 DE= 1.82D-12 DEPred=-1.93D-11 R=-9.42D-02 Trust test=-9.42D-02 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00243 0.00292 0.00352 0.00524 Eigenvalues --- 0.00649 0.00976 0.01320 0.01448 0.01492 Eigenvalues --- 0.01793 0.01886 0.01924 0.02050 0.02062 Eigenvalues --- 0.02125 0.02130 0.02159 0.02161 0.02171 Eigenvalues --- 0.02172 0.02188 0.02203 0.02206 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02289 0.02461 Eigenvalues --- 0.02506 0.02658 0.02905 0.03879 0.04723 Eigenvalues --- 0.04879 0.04950 0.05453 0.05596 0.05629 Eigenvalues --- 0.05714 0.05864 0.06077 0.06559 0.06947 Eigenvalues --- 0.07226 0.08117 0.08704 0.09352 0.12486 Eigenvalues --- 0.14573 0.15531 0.15669 0.15952 0.15998 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16015 0.16094 0.16199 0.16884 0.17450 Eigenvalues --- 0.17979 0.18790 0.19879 0.21837 0.22010 Eigenvalues --- 0.22648 0.22707 0.23350 0.23638 0.24039 Eigenvalues --- 0.24176 0.24550 0.24707 0.24907 0.25003 Eigenvalues --- 0.25074 0.25645 0.25875 0.26444 0.26968 Eigenvalues --- 0.27108 0.28111 0.29313 0.29602 0.30745 Eigenvalues --- 0.31904 0.32787 0.33770 0.34439 0.34482 Eigenvalues --- 0.34502 0.34603 0.34807 0.34977 0.35298 Eigenvalues --- 0.35377 0.35402 0.35417 0.35483 0.35529 Eigenvalues --- 0.35551 0.35615 0.35779 0.35985 0.36032 Eigenvalues --- 0.36517 0.41079 0.41594 0.42323 0.42394 Eigenvalues --- 0.42818 0.44271 0.44802 0.45368 0.46341 Eigenvalues --- 0.46636 0.46967 0.47290 0.47451 0.47597 Eigenvalues --- 0.47847 0.48615 0.49375 0.50713 0.51913 Eigenvalues --- 0.53083 0.53991 0.55697 0.56469 0.61639 Eigenvalues --- 0.64073 0.66508 1.25937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.82720293D-12. 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=T Rises=F RFO-DIIS coefs: 0.20045 0.79955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 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0.00000 0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.147493D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717574 2.571030 2 9 0 -3.569020 -1.119679 1.742126 3 9 0 -7.011751 -1.113235 -1.426494 4 8 0 -0.871375 0.273051 -1.265561 5 7 0 -2.120315 2.042581 0.712801 6 7 0 1.547393 -1.021882 0.237518 7 7 0 -1.811942 2.737043 -0.404624 8 7 0 -3.472992 3.764855 0.721290 9 7 0 8.646040 0.961603 -1.665529 10 6 0 -1.558779 -0.215595 -0.141359 11 6 0 -0.888448 -1.567472 0.262998 12 6 0 -1.430065 0.804262 1.015039 13 6 0 -3.037043 -0.461442 -0.474261 14 6 0 -0.806249 -2.524851 -0.929114 15 6 0 0.476066 -1.387623 0.873745 16 6 0 -3.968786 -0.897407 0.469192 17 6 0 -3.518174 -0.259385 -1.770196 18 6 0 2.649622 -0.972651 1.061988 19 6 0 -5.304880 -1.123476 0.181536 20 6 0 -4.850661 -0.472858 -2.110414 21 6 0 -3.111891 2.667156 1.367493 22 6 0 2.402368 -1.318588 2.368222 23 6 0 -5.723348 -0.901790 -1.122322 24 6 0 3.944631 -0.566129 0.496870 25 6 0 -2.653380 3.757813 -0.355686 26 6 0 5.123524 -0.588493 1.258133 27 6 0 4.012527 -0.142295 -0.838897 28 6 0 6.332662 -0.196601 0.707985 29 6 0 5.216827 0.251320 -1.400567 30 6 0 6.386784 0.227293 -0.628464 31 6 0 7.632053 0.631958 -1.200399 32 1 0 -1.531297 -2.011221 1.029346 33 1 0 -0.370840 1.027305 1.166596 34 1 0 -1.849744 0.411559 1.941042 35 1 0 -0.150380 -2.115452 -1.698757 36 1 0 -1.797047 -2.689009 -1.360399 37 1 0 -0.407158 -3.490132 -0.606770 38 1 0 -1.063171 1.229298 -1.327858 39 1 0 -2.812918 0.067702 -2.525799 40 1 0 -5.990693 -1.460169 0.949717 41 1 0 -5.210857 -0.312634 -3.120341 42 1 0 -3.526547 2.297249 2.294921 43 1 0 3.085496 -1.357024 3.204652 44 1 0 -2.666578 4.519244 -1.123517 45 1 0 5.103906 -0.920226 2.290943 46 1 0 3.102733 -0.125529 -1.428267 47 1 0 7.237927 -0.218770 1.305237 48 1 0 5.257996 0.578715 -2.434052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616148 4.273542 6.296976 0.000000 5 N 5.082014 3.627416 6.201766 2.933429 0.000000 6 N 2.562442 5.333956 8.719876 3.128344 4.803011 7 N 5.937882 4.750807 6.550334 2.774372 1.351299 8 N 7.162883 4.990992 6.397778 4.786302 2.189985 9 N 9.353281 12.851130 15.796471 9.550668 11.078780 10 C 3.865299 2.899302 5.673820 1.405392 2.478764 11 C 2.834075 3.094157 6.368325 2.392552 3.840873 12 C 3.678408 2.967378 6.386948 2.407375 1.449562 13 C 5.018821 2.372476 4.138827 2.419866 2.918842 14 C 3.914414 4.091813 6.383440 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024907 4.305044 16 C 5.229853 1.352618 3.591635 3.738087 3.481339 17 C 6.259750 3.616503 3.612793 2.746577 3.663104 18 C 2.538324 6.257453 9.977697 4.400758 5.653836 19 C 6.535790 2.334238 2.345053 4.868299 4.521904 20 C 7.404428 4.111331 2.355449 4.135804 4.663986 21 C 5.965205 3.832680 6.107915 4.205309 1.342362 22 C 1.712523 6.007416 10.152226 5.143451 5.873036 23 C 7.496825 3.590774 1.340602 4.994237 5.001884 24 C 3.979658 7.636232 11.137368 5.196567 6.605723 25 C 7.079846 5.387870 6.623378 4.018331 2.089938 26 C 4.704442 8.722197 12.439754 6.561257 7.726134 27 C 4.975673 8.068260 11.082541 4.920066 6.692773 28 C 6.079267 9.998242 13.545095 7.484224 8.744530 29 C 6.293515 9.431186 12.304504 6.089738 7.842742 30 C 6.767551 10.322407 13.489056 7.286211 8.801421 31 C 8.192396 11.712845 14.749164 8.511249 10.037873 32 H 2.768473 2.335641 6.072307 3.304540 4.108583 33 H 3.280497 3.894758 7.443637 2.595154 2.073013 34 H 3.418401 2.310881 6.349143 3.355398 2.059616 35 H 4.381658 4.951599 6.939523 2.532279 5.194757 36 H 4.783727 3.902351 5.447988 3.104780 5.175964 37 H 3.818105 4.597144 7.066982 3.848512 5.940294 38 H 5.212550 4.606710 6.393966 0.977280 2.437883 39 H 6.469525 4.494079 4.498143 2.323781 3.855954 40 H 6.937097 2.570670 2.609464 5.841140 5.225439 41 H 8.360013 5.195241 2.598711 4.755453 5.458155 42 H 5.871838 3.461616 6.134083 4.881019 2.132005 43 H 2.447238 6.817471 11.111317 6.188439 6.698292 44 H 8.013505 6.389348 7.120193 4.612276 3.131186 45 H 4.435788 8.692561 12.674610 7.055254 7.966061 46 H 4.905845 7.453323 10.162596 3.997359 6.046910 47 H 6.778647 10.853231 14.536704 8.521248 9.645797 48 H 7.116989 9.911671 12.426769 6.247239 8.153838 6 7 8 9 10 6 N 0.000000 7 N 5.082027 0.000000 8 N 6.953499 2.254588 0.000000 9 N 7.612266 10.682296 12.665940 0.000000 10 C 3.231401 2.975142 4.500262 10.384951 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578350 2.428357 3.609010 10.427755 1.547233 13 C 4.673090 3.425788 4.413726 11.829564 1.535099 14 C 3.026479 5.382754 7.028212 10.101654 2.553336 15 C 1.298573 4.886930 6.493561 8.872161 2.558258 16 C 5.522445 4.315641 4.695323 12.928526 2.577940 17 C 5.502026 3.708719 4.733292 12.225786 2.548383 18 C 1.377346 5.984842 7.748963 6.865691 4.442051 19 C 6.853255 5.239065 5.248136 14.226291 3.868046 20 C 6.837346 4.737826 5.279653 13.580005 3.844457 21 C 6.049361 2.198897 1.323978 12.262017 3.605418 22 C 2.314934 6.472807 7.941891 7.775208 4.817186 23 C 7.397787 5.390296 5.499144 14.499883 4.333219 24 C 2.453921 6.697894 8.592376 5.395663 5.551373 25 C 6.390920 1.323776 1.353400 11.713725 4.126991 26 C 3.744088 7.869221 9.650902 4.833085 6.837456 27 C 2.830058 6.511806 8.586792 4.834392 5.615281 28 C 4.878651 8.728044 10.575640 3.510943 7.937040 29 C 4.215343 7.521591 9.610420 3.512008 6.907420 30 C 5.072482 8.577183 10.561788 2.592093 7.972791 31 C 6.467294 9.708434 11.697434 1.163263 9.290388 32 H 3.329281 4.968002 6.101486 10.939753 2.143730 33 H 2.956682 2.732894 4.161229 9.451421 2.160265 34 H 4.061685 3.303249 3.920118 11.111767 2.194169 35 H 2.797765 5.289828 7.174566 9.319140 2.831702 36 H 4.064226 5.509607 6.985312 11.066984 2.767780 37 H 3.259655 6.386861 7.987360 10.143930 3.502204 38 H 3.785929 1.919978 4.054047 9.718768 1.934198 39 H 5.275929 3.553410 4.964699 11.525920 2.708999 40 H 7.584330 6.075590 5.804471 15.064476 4.730885 41 H 7.579722 5.313028 5.865511 13.991202 4.713960 42 H 6.402687 3.228131 2.152453 12.870158 4.015215 43 H 3.358864 7.333019 8.684152 7.746892 5.836775 44 H 7.093239 2.103200 2.150051 11.871221 4.960902 45 H 4.108001 8.274699 9.898331 5.633974 7.127690 46 H 2.448954 5.778945 7.936993 5.653883 4.836729 47 H 5.845271 9.672672 11.442641 3.493066 8.914858 48 H 4.844355 7.665572 9.815183 3.495149 7.235731 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487552 0.000000 16 C 3.159112 3.104631 1.395821 3.821711 4.490066 17 C 3.572175 3.639929 1.397055 3.632395 4.921108 18 C 3.675613 4.450108 5.912660 4.279819 2.220806 19 C 4.439442 4.407391 2.451825 4.840979 5.828231 20 C 4.746620 4.806243 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631223 6.127587 5.436769 22 C 3.914509 4.585318 6.196903 4.756334 2.439030 23 C 5.073313 5.090305 2.798236 5.181652 6.530930 24 C 4.941259 5.570801 7.049669 5.332999 3.584387 25 C 5.644149 3.478341 4.238321 6.573627 6.146580 26 C 6.171911 6.704355 8.343391 6.610274 4.731302 27 C 5.221576 5.827079 7.066205 5.376366 4.121958 28 C 7.363541 7.833003 9.447710 7.685368 5.978773 29 C 6.584059 7.093805 8.336213 6.648822 5.507580 30 C 7.546184 8.008566 9.450220 7.707426 6.308817 31 C 8.920648 9.330586 10.749531 9.013544 7.719387 32 H 1.094284 2.817338 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829399 4.236647 3.128190 35 H 2.166450 4.186527 3.545133 1.090927 2.745894 36 H 2.172283 4.240321 2.699053 1.092994 3.442680 37 H 2.164430 4.703023 4.013330 1.093136 2.718925 38 H 3.222309 2.409239 2.735580 3.783998 3.750278 39 H 3.762283 3.871994 2.130501 3.646568 4.948968 40 H 5.149369 5.092273 3.427713 5.616228 6.467613 41 H 5.630703 5.713424 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939334 6.406799 5.623072 43 H 4.948722 5.464051 7.198747 5.796336 3.499027 44 H 6.490939 4.461332 5.036468 7.288202 6.982575 45 H 6.359228 6.877104 8.609987 6.919068 4.862490 46 H 4.568271 5.232640 6.222525 4.613679 3.713694 47 H 8.303206 8.732977 10.430748 8.661356 6.875694 48 H 7.046912 7.528430 8.586640 6.976534 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824347 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309849 6.821770 4.537024 4.997884 22 C 6.661480 7.300770 1.373701 8.013822 8.566205 23 C 2.368844 2.386466 8.653488 1.387193 1.386322 24 C 7.920397 7.805584 1.470261 9.271652 9.174083 25 C 4.907320 4.345870 7.246303 5.580864 5.079931 26 C 9.131700 9.162861 2.511223 10.497470 10.528288 27 C 8.122971 7.588971 2.482009 9.424334 8.960030 28 C 10.328020 10.157967 3.780524 11.686259 11.536309 29 C 9.444102 8.757722 3.762024 10.728441 10.118431 30 C 10.474142 9.982415 4.273626 11.797275 11.356345 31 C 11.819728 11.200300 5.702437 13.128425 12.564510 32 H 2.737829 3.854095 4.308105 3.968225 4.821082 33 H 4.139578 4.492887 3.624080 5.471833 5.749616 34 H 2.893108 4.123969 4.788848 4.170151 5.118788 35 H 4.556738 3.846053 4.094840 5.575696 4.996020 36 H 3.357632 3.005542 5.346654 4.139245 3.846869 37 H 4.534877 4.633542 4.297251 5.496378 5.577599 38 H 4.024284 2.904975 4.934042 5.079952 4.225496 39 H 3.352229 1.084116 6.617695 3.867615 2.148755 40 H 2.153071 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706034 4.802252 7.096297 4.396615 5.369706 43 H 7.580032 8.340407 2.220076 8.921446 9.592407 44 H 5.794185 4.896806 7.949800 6.364282 5.537623 45 H 9.253812 9.553524 2.745284 10.622322 10.893368 46 H 7.362237 6.631082 2.669138 8.618314 7.990147 47 H 11.258328 11.187209 4.656184 12.625499 12.564442 48 H 9.784747 8.841056 4.629541 11.014223 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877112 0.000000 23 C 5.075063 8.853523 0.000000 24 C 7.810673 2.539041 9.808378 0.000000 25 C 2.090242 7.664862 5.632436 7.934550 0.000000 26 C 8.856255 3.028205 11.109425 1.403498 9.054005 27 C 7.969849 3.776492 9.769566 1.403040 7.738129 28 C 9.891190 4.411627 12.214528 2.425657 9.875107 29 C 9.103074 4.958786 11.004295 2.426308 8.679138 30 C 10.008077 5.219718 12.172675 2.803571 9.708941 31 C 11.232472 6.624900 13.443408 4.232401 10.783072 32 H 4.949730 4.212606 4.840847 5.688375 6.038140 33 H 3.200442 3.825938 6.132691 4.648748 3.870788 34 H 2.647582 4.610461 5.110175 6.051139 4.137416 35 H 6.406697 4.867426 5.732645 4.897989 6.524116 36 H 6.152943 5.780636 4.320494 6.397104 6.580598 37 H 7.008958 4.632453 5.935249 5.357788 7.592184 38 H 3.678261 5.671217 5.128453 5.624169 3.141221 39 H 4.690871 7.285084 3.373465 7.429855 4.283896 40 H 5.049441 8.513265 2.162546 9.985742 6.330014 41 H 5.781475 9.439145 2.145188 9.847408 5.545497 42 H 1.081154 6.944904 5.170815 8.200636 3.149823 43 H 7.614249 1.080627 9.824748 2.948848 8.471851 44 H 3.135868 8.483322 6.223460 8.496750 1.081442 45 H 9.012290 2.731843 11.352538 2.165178 9.437381 46 H 7.364572 4.040697 8.865432 2.146876 7.025925 47 H 10.744821 5.071703 13.204325 3.408799 10.789339 48 H 9.427000 5.900526 11.158066 3.409678 8.775884 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141433 8.077002 7.520688 8.393765 33 H 5.727758 4.960229 6.829730 6.197943 7.037595 34 H 7.077635 6.511608 8.297111 7.818469 8.629989 35 H 6.236093 4.686417 7.176645 5.873452 7.026272 36 H 7.691760 6.364658 8.751142 7.605365 8.718695 37 H 6.518114 5.549371 7.615846 6.801308 7.744506 38 H 6.947438 5.280441 7.802320 6.356108 7.549503 39 H 8.816793 7.033949 9.704064 8.110282 9.394672 40 H 11.152612 10.246968 12.390324 11.578495 12.591272 41 H 11.227045 9.502884 12.162334 10.583585 11.874605 42 H 9.177481 8.521140 10.292797 9.710255 10.540637 43 H 2.921152 4.322643 4.257230 5.323286 5.301070 44 H 9.614932 8.149932 10.323755 8.968836 10.031415 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354954 3.255478 0.000000 34 H 9.991081 2.608153 1.779345 0.000000 35 H 8.268186 3.059467 4.258611 4.745709 0.000000 36 H 9.998118 2.498179 4.714951 4.529438 1.776222 37 H 9.053891 2.475428 4.853183 4.878073 1.774293 38 H 8.716650 4.034416 2.596618 3.460217 3.486848 39 H 10.543837 4.313181 4.529720 4.582425 3.541083 40 H 13.949165 4.494020 6.149579 4.651188 6.446167 41 H 13.019938 5.800367 6.602956 6.118753 5.556931 42 H 11.811216 4.913819 3.583903 2.548083 6.842506 43 H 6.635639 5.145358 4.667436 5.392698 5.923641 44 H 11.008120 6.969265 4.765361 5.189588 7.119083 45 H 4.581514 6.841623 5.918604 7.088675 6.704758 46 H 4.597875 5.574041 4.486430 6.013962 3.823049 47 H 2.675310 8.954791 7.711372 9.131666 8.198077 48 H 2.675982 8.049683 6.696991 8.348015 6.086849 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160634 4.704098 2.417847 0.000000 40 H 4.943010 6.141601 6.058140 4.950945 0.000000 41 H 4.516487 6.284111 4.774290 2.499649 4.300041 42 H 6.419914 7.186388 4.509242 5.359057 4.690392 43 H 6.815651 5.592470 6.666645 8.346209 9.352678 44 H 7.264373 8.337992 3.665571 4.669480 7.148526 45 H 8.005250 6.735947 7.466526 9.319501 11.188411 46 H 5.530270 4.930999 4.381826 6.019705 9.493497 47 H 9.738504 8.532579 8.828268 10.760037 13.291496 48 H 7.848847 7.210302 6.450122 8.087596 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.484548 7.609234 0.000000 44 H 5.814439 4.166837 9.292466 0.000000 45 H 11.663853 9.210694 2.258236 10.081011 0.000000 46 H 8.486100 7.979934 4.793831 7.412945 4.297529 47 H 13.212372 11.098817 4.705962 11.244859 2.453101 48 H 10.529121 10.123475 6.345220 8.946739 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739906 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689665455 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3633 838. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2923 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 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 0.000000460 -0.000002858 -0.000001952 2 9 0.000000401 -0.000002033 -0.000000451 3 9 -0.000000291 0.000001359 0.000000265 4 8 -0.000000135 0.000001233 0.000000432 5 7 -0.000000047 -0.000000911 0.000002920 6 7 0.000000106 -0.000000214 -0.000001316 7 7 0.000000068 0.000000358 0.000003261 8 7 0.000000102 -0.000000989 0.000004980 9 7 -0.000000357 0.000002070 -0.000000601 10 6 -0.000000002 0.000000127 0.000000306 11 6 0.000000019 -0.000000311 -0.000001414 12 6 0.000000218 -0.000001213 0.000001184 13 6 -0.000000213 0.000000405 0.000000093 14 6 -0.000000109 0.000000939 -0.000002659 15 6 0.000000323 -0.000000980 -0.000001537 16 6 0.000000088 -0.000000681 -0.000000009 17 6 -0.000000394 0.000001851 0.000000488 18 6 0.000000108 -0.000001229 -0.000001611 19 6 0.000000101 -0.000000359 -0.000000066 20 6 -0.000000459 0.000002178 0.000000583 21 6 0.000000163 -0.000001557 0.000003668 22 6 0.000000566 -0.000002555 -0.000001749 23 6 -0.000000114 0.000001111 0.000000207 24 6 0.000000137 -0.000000435 -0.000001318 25 6 -0.000000319 0.000000312 0.000005030 26 6 0.000000397 -0.000001277 -0.000001546 27 6 -0.000000204 0.000001056 -0.000001026 28 6 0.000000092 -0.000000690 -0.000001237 29 6 -0.000000307 0.000001634 -0.000000628 30 6 -0.000000088 0.000000897 -0.000001053 31 6 -0.000000316 0.000001456 -0.000000680 32 1 0.000000293 -0.000001195 -0.000001839 33 1 0.000000216 -0.000001311 0.000001347 34 1 0.000000366 -0.000002230 0.000000934 35 1 -0.000000280 0.000001865 -0.000002206 36 1 -0.000000177 0.000001474 -0.000002487 37 1 -0.000000062 0.000000670 -0.000003668 38 1 -0.000000285 0.000001484 0.000001727 39 1 -0.000000471 0.000002691 0.000000785 40 1 0.000000248 -0.000001250 -0.000000288 41 1 -0.000000644 0.000003301 0.000000785 42 1 0.000000384 -0.000002614 0.000003323 43 1 0.000000713 -0.000003463 -0.000002047 44 1 -0.000000316 0.000001118 0.000005643 45 1 0.000000494 -0.000002419 -0.000001973 46 1 -0.000000235 0.000001639 -0.000000654 47 1 0.000000290 -0.000001275 -0.000001588 48 1 -0.000000528 0.000002821 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 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 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 26 DE= 6.37D-12 DEPred=-4.15D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00236 0.00243 0.00337 0.00527 Eigenvalues --- 0.00642 0.00978 0.01334 0.01447 0.01492 Eigenvalues --- 0.01793 0.01886 0.01929 0.02050 0.02062 Eigenvalues --- 0.02125 0.02131 0.02158 0.02160 0.02172 Eigenvalues --- 0.02172 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02238 0.02261 0.02268 0.02289 0.02463 Eigenvalues --- 0.02506 0.02657 0.02905 0.03887 0.04771 Eigenvalues --- 0.04880 0.04943 0.05443 0.05601 0.05635 Eigenvalues --- 0.05709 0.05876 0.06084 0.06580 0.06967 Eigenvalues --- 0.07241 0.08170 0.08677 0.09351 0.12521 Eigenvalues --- 0.14585 0.15546 0.15684 0.15954 0.15999 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16017 0.16096 0.16182 0.16895 0.17398 Eigenvalues --- 0.18024 0.18767 0.19812 0.21860 0.22020 Eigenvalues --- 0.22661 0.22764 0.23346 0.23720 0.24062 Eigenvalues --- 0.24164 0.24557 0.24718 0.24900 0.25003 Eigenvalues --- 0.25069 0.25647 0.25860 0.26294 0.26916 Eigenvalues --- 0.27082 0.28110 0.29259 0.29538 0.30859 Eigenvalues --- 0.31956 0.32838 0.33720 0.34436 0.34479 Eigenvalues --- 0.34500 0.34578 0.34799 0.34969 0.35314 Eigenvalues --- 0.35395 0.35409 0.35420 0.35484 0.35532 Eigenvalues --- 0.35548 0.35613 0.35735 0.35977 0.36048 Eigenvalues --- 0.36453 0.41161 0.41618 0.42328 0.42540 Eigenvalues --- 0.42806 0.44145 0.44803 0.45381 0.46336 Eigenvalues --- 0.46614 0.46858 0.47303 0.47444 0.47566 Eigenvalues --- 0.47860 0.48613 0.49446 0.50243 0.52073 Eigenvalues --- 0.53067 0.54112 0.55815 0.56483 0.61464 Eigenvalues --- 0.63981 0.66605 1.26080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.91735206D-12. 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=T Rises=F RFO-DIIS coefs: 0.74746 0.25254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 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-0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D104 -3.13158 0.00000 -0.00000 0.00000 -0.00000 -3.13158 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 -0.00000 -0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.254253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717558 2.571032 2 9 0 -3.569019 -1.119686 1.742122 3 9 0 -7.011749 -1.113239 -1.426499 4 8 0 -0.871374 0.273057 -1.265557 5 7 0 -2.120322 2.042581 0.712808 6 7 0 1.547395 -1.021881 0.237517 7 7 0 -1.811946 2.737047 -0.404614 8 7 0 -3.473002 3.764851 0.721298 9 7 0 8.646046 0.961584 -1.665535 10 6 0 -1.558780 -0.215592 -0.141358 11 6 0 -0.888446 -1.567469 0.262997 12 6 0 -1.430069 0.804261 1.015043 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806246 -2.524846 -0.929116 15 6 0 0.476067 -1.387618 0.873744 16 6 0 -3.968785 -0.897411 0.469189 17 6 0 -3.518173 -0.259380 -1.770197 18 6 0 2.649622 -0.972645 1.061988 19 6 0 -5.304879 -1.123482 0.181531 20 6 0 -4.850660 -0.472856 -2.110416 21 6 0 -3.111901 2.667150 1.367498 22 6 0 2.402367 -1.318573 2.368224 23 6 0 -5.723346 -0.901793 -1.122326 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653386 3.757815 -0.355675 26 6 0 5.123524 -0.588484 1.258134 27 6 0 4.012532 -0.142306 -0.838903 28 6 0 6.332664 -0.196598 0.707986 29 6 0 5.216833 0.251302 -1.400573 30 6 0 6.386788 0.227284 -0.628468 31 6 0 7.632059 0.631943 -1.200404 32 1 0 -1.531295 -2.011219 1.029344 33 1 0 -0.370845 1.027307 1.166603 34 1 0 -1.849749 0.411555 1.941044 35 1 0 -0.150377 -2.115445 -1.698758 36 1 0 -1.797044 -2.689004 -1.360402 37 1 0 -0.407154 -3.490127 -0.606774 38 1 0 -1.063170 1.229305 -1.327851 39 1 0 -2.812917 0.067710 -2.525799 40 1 0 -5.990691 -1.460179 0.949711 41 1 0 -5.210856 -0.312628 -3.120342 42 1 0 -3.526560 2.297239 2.294923 43 1 0 3.085494 -1.357003 3.204655 44 1 0 -2.666583 4.519249 -1.123503 45 1 0 5.103904 -0.920208 2.290947 46 1 0 3.102739 -0.125547 -1.428275 47 1 0 7.237927 -0.218761 1.305240 48 1 0 5.258004 0.578688 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751020 4.678952 0.000000 4 O 4.616142 4.273542 6.296978 0.000000 5 N 5.082002 3.627415 6.201765 2.933430 0.000000 6 N 2.562442 5.333957 8.719876 3.128345 4.803017 7 N 5.937869 4.750807 6.550336 2.774373 1.351300 8 N 7.162870 4.990992 6.397775 4.786302 2.189984 9 N 9.353281 12.851133 15.796473 9.550672 11.078797 10 C 3.865294 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840873 12 C 3.678397 2.967377 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918841 14 C 3.914419 4.091809 6.383439 2.818811 5.028329 15 C 1.750525 4.145913 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481339 17 C 6.259748 3.616503 3.612793 2.746579 3.663104 18 C 2.538324 6.257452 9.977697 4.400756 5.653838 19 C 6.535787 2.334238 2.345053 4.868300 4.521903 20 C 7.404426 4.111330 2.355449 4.135806 4.663985 21 C 5.965194 3.832679 6.107911 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143446 5.873029 23 C 7.496823 3.590774 1.340602 4.994239 5.001883 24 C 3.979658 7.636233 11.137369 5.196567 6.605730 25 C 7.079833 5.387871 6.623380 4.018331 2.089938 26 C 4.704442 8.722197 12.439754 6.561255 7.726136 27 C 4.975674 8.068263 11.082542 4.920071 6.692789 28 C 6.079267 9.998243 13.545096 7.484224 8.744536 29 C 6.293515 9.431190 12.304506 6.089743 7.842761 30 C 6.767551 10.322409 13.489057 7.286213 8.801434 31 C 8.192396 11.712848 14.749166 8.511252 10.037888 32 H 2.768474 2.335638 6.072307 3.304540 4.108581 33 H 3.280484 3.894755 7.443636 2.595154 2.073012 34 H 3.418392 2.310878 6.349141 3.355398 2.059616 35 H 4.381662 4.951596 6.939522 2.532280 5.194758 36 H 4.783731 3.902346 5.447986 3.104782 5.175964 37 H 3.818113 4.597139 7.066981 3.848513 5.940294 38 H 5.212541 4.606710 6.393969 0.977280 2.437884 39 H 6.469523 4.494079 4.498143 2.323783 3.855953 40 H 6.937094 2.570670 2.609464 5.841141 5.225438 41 H 8.360012 5.195241 2.598711 4.755456 5.458154 42 H 5.871828 3.461614 6.134076 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188433 6.698283 44 H 8.013492 6.389349 7.120196 4.612277 3.131186 45 H 4.435789 8.692560 12.674609 7.055250 7.966058 46 H 4.905846 7.453327 10.162599 3.997367 6.046931 47 H 6.778647 10.853231 14.536704 8.521247 9.645800 48 H 7.116989 9.911676 12.426771 6.247247 8.153862 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953505 2.254588 0.000000 9 N 7.612265 10.682311 12.665962 0.000000 10 C 3.231403 2.975142 4.500261 10.384956 0.000000 11 C 2.496324 4.452798 5.943366 10.050964 1.562185 12 C 3.578356 2.428357 3.609010 10.427768 1.547233 13 C 4.673092 3.425790 4.413725 11.829568 1.535099 14 C 3.026476 5.382755 7.028210 10.101649 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522446 4.315643 4.695322 12.928529 2.577940 17 C 5.502027 3.708720 4.733289 12.225789 2.548384 18 C 1.377346 5.984841 7.748966 6.865691 4.442051 19 C 6.853255 5.239067 5.248135 14.226294 3.868046 20 C 6.837348 4.737829 5.279650 13.580008 3.844457 21 C 6.049367 2.198897 1.323978 12.262037 3.605417 22 C 2.314934 6.472798 7.941885 7.775208 4.817183 23 C 7.397788 5.390298 5.499142 14.499885 4.333219 24 C 2.453921 6.697898 8.592384 5.395663 5.551375 25 C 6.390925 1.323776 1.353400 11.713744 4.126991 26 C 3.744088 7.869220 9.650906 4.833085 6.837456 27 C 2.830058 6.511821 8.586811 4.834392 5.615287 28 C 4.878651 8.728048 10.575648 3.510943 7.937041 29 C 4.215343 7.521608 9.610442 3.512008 6.907426 30 C 5.072482 8.577194 10.561805 2.592093 7.972795 31 C 6.467294 9.708448 11.697454 1.163263 9.290393 32 H 3.329281 4.968001 6.101484 10.939753 2.143730 33 H 2.956690 2.732893 4.161229 9.451436 2.160266 34 H 4.061691 3.303249 3.920118 11.111780 2.194169 35 H 2.797762 5.289830 7.174565 9.319135 2.831702 36 H 4.064224 5.509608 6.985310 11.066979 2.767780 37 H 3.259651 6.386862 7.987359 10.143921 3.502204 38 H 3.785930 1.919979 4.054047 9.718774 1.934198 39 H 5.275931 3.553411 4.964695 11.525923 2.709000 40 H 7.584330 6.075592 5.804470 15.064478 4.730885 41 H 7.579723 5.313030 5.865507 13.991204 4.713961 42 H 6.402694 3.228132 2.152452 12.870180 4.015214 43 H 3.358864 7.333007 8.684142 7.746892 5.836771 44 H 7.093243 2.103200 2.150051 11.871240 4.960902 45 H 4.108001 8.274693 9.898328 5.633974 7.127688 46 H 2.448954 5.778967 7.937017 5.653883 4.836737 47 H 5.845271 9.672673 11.442646 3.493067 8.914859 48 H 4.844355 7.665596 9.815212 3.495149 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546376 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908205 3.875160 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821709 4.490065 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450110 5.912661 4.279819 2.220806 19 C 4.439441 4.407390 2.451824 4.840977 5.828230 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908734 2.534391 3.631221 6.127585 5.436769 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073312 5.090304 2.798235 5.181651 6.530930 24 C 4.941259 5.570808 7.049670 5.332997 3.584387 25 C 5.644148 3.478340 4.238322 6.573628 6.146579 26 C 6.171912 6.704358 8.343392 6.610274 4.731302 27 C 5.221576 5.827093 7.066209 5.376360 4.121958 28 C 7.363541 7.833009 9.447711 7.685367 5.978773 29 C 6.584059 7.093820 8.336217 6.648816 5.507580 30 C 7.546184 8.008576 9.450223 7.707422 6.308817 31 C 8.920648 9.330598 10.749535 9.013539 7.719387 32 H 1.094284 2.817336 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147216 2.575828 34 H 2.767035 1.089875 2.829398 4.236646 3.128191 35 H 2.166450 4.186528 3.545132 1.090927 2.745894 36 H 2.172283 4.240320 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718926 38 H 3.222309 2.409239 2.735582 3.783999 3.750275 39 H 3.762284 3.871994 2.130501 3.646570 4.948969 40 H 5.149368 5.092271 3.427713 5.616225 6.467611 41 H 5.630705 5.713423 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939331 6.406796 5.623073 43 H 4.948722 5.464044 7.198744 5.796340 3.499027 44 H 6.490939 4.461332 5.036469 7.288203 6.982573 45 H 6.359228 6.877102 8.609986 6.919071 4.862490 46 H 4.568271 5.232657 6.222531 4.613671 3.713694 47 H 8.303206 8.732980 10.430749 8.661356 6.875694 48 H 7.046912 7.528448 8.586646 6.976526 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309846 6.821774 4.537021 4.997880 22 C 6.661478 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386466 8.653488 1.387193 1.386322 24 C 7.920398 7.805586 1.470261 9.271653 9.174084 25 C 4.907321 4.345870 7.246303 5.580865 5.079931 26 C 9.131700 9.162862 2.511223 10.497470 10.528288 27 C 8.122974 7.588974 2.482009 9.424337 8.960032 28 C 10.328021 10.157969 3.780524 11.686260 11.536310 29 C 9.444106 8.757726 3.762024 10.728444 10.118434 30 C 10.474144 9.982417 4.273626 11.797277 11.356347 31 C 11.819731 11.200303 5.702437 13.128427 12.564513 32 H 2.737828 3.854096 4.308105 3.968224 4.821083 33 H 4.139577 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123967 4.788851 4.170149 5.118787 35 H 4.556736 3.846054 4.094839 5.575694 4.996020 36 H 3.357628 3.005543 5.346653 4.139241 3.846870 37 H 4.534874 4.633542 4.297251 5.496375 5.577599 38 H 4.024286 2.904978 4.934039 5.079954 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802247 7.096302 4.396609 5.369700 43 H 7.580030 8.340405 2.220076 8.921444 9.592405 44 H 5.794187 4.896807 7.949799 6.364285 5.537625 45 H 9.253810 9.553523 2.745285 10.622321 10.893368 46 H 7.362242 6.631086 2.669138 8.618317 7.990151 47 H 11.258328 11.187210 4.656184 12.625499 12.564442 48 H 9.784752 8.841061 4.629541 11.014227 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810682 2.539041 9.808378 0.000000 25 C 2.090242 7.664853 5.632437 7.934555 0.000000 26 C 8.856259 3.028205 11.109426 1.403498 9.054006 27 C 7.969867 3.776493 9.769568 1.403040 7.738146 28 C 9.891198 4.411627 12.214529 2.425657 9.875112 29 C 9.103095 4.958786 11.004298 2.426308 8.679158 30 C 10.008093 5.219718 12.172677 2.803571 9.708955 31 C 11.232491 6.624900 13.443410 4.232401 10.783089 32 H 4.949728 4.212607 4.840847 5.688375 6.038139 33 H 3.200442 3.825931 6.132690 4.648756 3.870788 34 H 2.647582 4.610458 5.110173 6.051147 4.137415 35 H 6.406697 4.867428 5.732644 4.897987 6.524117 36 H 6.152940 5.780639 4.320492 6.397102 6.580598 37 H 7.008956 4.632458 5.935247 5.357784 7.592184 38 H 3.678261 5.671208 5.128456 5.624169 3.141222 39 H 4.690868 7.285083 3.373465 7.429856 4.283895 40 H 5.049438 8.513263 2.162546 9.985743 6.330016 41 H 5.781471 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944901 5.170808 8.200646 3.149823 43 H 7.614240 1.080627 9.824746 2.948848 8.471839 44 H 3.135868 8.483312 6.223463 8.496755 1.081442 45 H 9.012288 2.731843 11.352537 2.165178 9.437375 46 H 7.364595 4.040697 8.865435 2.146876 7.025948 47 H 10.744826 5.071703 13.204325 3.408799 10.789340 48 H 9.427027 5.900526 11.158070 3.409678 8.775912 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520687 8.393764 33 H 5.727761 4.960246 6.829737 6.197961 7.037608 34 H 7.077640 6.511621 8.297118 7.818483 8.630000 35 H 6.236093 4.686410 7.176644 5.873445 7.026268 36 H 7.691760 6.364652 8.751141 7.605359 8.718691 37 H 6.518114 5.549361 7.615844 6.801298 7.744500 38 H 6.947435 5.280448 7.802319 6.356116 7.549507 39 H 8.816793 7.033952 9.704065 8.110286 9.394675 40 H 11.152611 10.246970 12.390324 11.578497 12.591274 41 H 11.227046 9.502887 12.162335 10.583587 11.874607 42 H 9.177488 8.521159 10.292807 9.710277 10.540655 43 H 2.921152 4.322643 4.257230 5.323286 5.301070 44 H 9.614931 8.149949 10.323759 8.968856 10.031429 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354969 3.255476 0.000000 34 H 9.991094 2.608150 1.779345 0.000000 35 H 8.268181 3.059467 4.258614 4.745709 0.000000 36 H 9.998113 2.498179 4.714951 4.529436 1.776223 37 H 9.053883 2.475427 4.853184 4.878071 1.774293 38 H 8.716655 4.034416 2.596617 3.460217 3.486849 39 H 10.543840 4.313183 4.529721 4.582424 3.541085 40 H 13.949168 4.494018 6.149577 4.651185 6.446164 41 H 13.019940 5.800369 6.602956 6.118751 5.556932 42 H 11.811236 4.913816 3.583904 2.548083 6.842505 43 H 6.635638 5.145359 4.667426 5.392693 5.923644 44 H 11.008137 6.969264 4.765360 5.189587 7.119085 45 H 4.581514 6.841623 5.918601 7.088675 6.704760 46 H 4.597874 5.574040 4.486452 6.013978 3.823039 47 H 2.675310 8.954791 7.711376 9.131671 8.198077 48 H 2.675982 8.049682 6.697013 8.348032 6.086840 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160636 4.704100 2.417850 0.000000 40 H 4.943006 6.141597 6.058142 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419910 7.186386 4.509243 5.359053 4.690387 43 H 6.815654 5.592477 6.666634 8.346207 9.352676 44 H 7.264374 8.337993 3.665572 4.669480 7.148529 45 H 8.005253 6.735951 7.466519 9.319500 11.188410 46 H 5.530262 4.930985 4.381838 6.019710 9.493500 47 H 9.738504 8.532579 8.828266 10.760037 13.291496 48 H 7.848839 7.210288 6.450135 8.087601 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484547 7.609228 0.000000 44 H 5.814441 4.166837 9.292453 0.000000 45 H 11.663853 9.210694 2.258236 10.081003 0.000000 46 H 8.486104 7.979956 4.793831 7.412968 4.297529 47 H 13.212372 11.098825 4.705962 11.244859 2.453101 48 H 10.529124 10.123501 6.345220 8.946768 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690080639 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1345. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1621 756. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 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 0.000000475 -0.000002912 -0.000001936 2 9 0.000000329 -0.000002059 -0.000000412 3 9 -0.000000253 0.000001370 0.000000280 4 8 -0.000000305 0.000001230 0.000000489 5 7 -0.000000005 -0.000001078 0.000003162 6 7 0.000000126 -0.000000311 -0.000001309 7 7 0.000000032 0.000000397 0.000003209 8 7 0.000000234 -0.000001057 0.000004979 9 7 -0.000000336 0.000002075 -0.000000601 10 6 0.000000040 0.000000082 0.000000325 11 6 0.000000075 -0.000000404 -0.000001444 12 6 0.000000250 -0.000001230 0.000001223 13 6 -0.000000085 0.000000456 0.000000060 14 6 -0.000000094 0.000000981 -0.000002602 15 6 0.000000309 -0.000000876 -0.000001529 16 6 0.000000023 -0.000000678 -0.000000018 17 6 -0.000000357 0.000001845 0.000000506 18 6 0.000000055 -0.000001098 -0.000001687 19 6 0.000000124 -0.000000354 -0.000000047 20 6 -0.000000444 0.000002175 0.000000577 21 6 0.000000086 -0.000001361 0.000003509 22 6 0.000000580 -0.000002585 -0.000001774 23 6 -0.000000156 0.000001094 0.000000222 24 6 0.000000151 -0.000000472 -0.000001315 25 6 -0.000000490 0.000000481 0.000005016 26 6 0.000000345 -0.000001284 -0.000001560 27 6 -0.000000180 0.000001039 -0.000000961 28 6 0.000000140 -0.000000654 -0.000001383 29 6 -0.000000235 0.000001669 -0.000000615 30 6 -0.000000077 0.000000894 -0.000001029 31 6 -0.000000404 0.000001438 -0.000000649 32 1 0.000000316 -0.000001225 -0.000001845 33 1 0.000000218 -0.000001291 0.000001327 34 1 0.000000394 -0.000002208 0.000000903 35 1 -0.000000287 0.000001854 -0.000002204 36 1 -0.000000194 0.000001458 -0.000002512 37 1 -0.000000049 0.000000648 -0.000003681 38 1 -0.000000316 0.000001477 0.000001706 39 1 -0.000000457 0.000002711 0.000000745 40 1 0.000000232 -0.000001238 -0.000000314 41 1 -0.000000629 0.000003297 0.000000793 42 1 0.000000445 -0.000002650 0.000003288 43 1 0.000000724 -0.000003501 -0.000002012 44 1 -0.000000311 0.000001108 0.000005641 45 1 0.000000479 -0.000002439 -0.000001955 46 1 -0.000000262 0.000001648 -0.000000645 47 1 0.000000266 -0.000001287 -0.000001602 48 1 -0.000000524 0.000002824 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000047 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 21 27 DE= -5.46D-12 DEPred=-3.25D-12 R= 1.68D+00 Trust test= 1.68D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00235 0.00283 0.00347 0.00525 Eigenvalues --- 0.00647 0.00979 0.01340 0.01456 0.01491 Eigenvalues --- 0.01794 0.01887 0.01925 0.02049 0.02062 Eigenvalues --- 0.02125 0.02130 0.02158 0.02160 0.02171 Eigenvalues --- 0.02172 0.02188 0.02203 0.02206 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02463 Eigenvalues --- 0.02506 0.02657 0.02900 0.03882 0.04756 Eigenvalues --- 0.04895 0.04933 0.05437 0.05597 0.05615 Eigenvalues --- 0.05707 0.05875 0.06127 0.06596 0.06956 Eigenvalues --- 0.07249 0.08143 0.08643 0.09342 0.12489 Eigenvalues --- 0.14570 0.15484 0.15551 0.15956 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16021 0.16096 0.16177 0.16942 0.17379 Eigenvalues --- 0.17991 0.18707 0.19947 0.21602 0.21998 Eigenvalues --- 0.22588 0.22725 0.23337 0.23655 0.24092 Eigenvalues --- 0.24127 0.24565 0.24724 0.24908 0.25008 Eigenvalues --- 0.25062 0.25648 0.25850 0.26141 0.26962 Eigenvalues --- 0.27063 0.28178 0.29333 0.29590 0.30720 Eigenvalues --- 0.31954 0.32811 0.33837 0.34435 0.34479 Eigenvalues --- 0.34500 0.34592 0.34815 0.34970 0.35270 Eigenvalues --- 0.35394 0.35401 0.35414 0.35482 0.35528 Eigenvalues --- 0.35548 0.35613 0.35718 0.35996 0.36039 Eigenvalues --- 0.36581 0.41200 0.41622 0.42333 0.42493 Eigenvalues --- 0.42793 0.44018 0.44745 0.45403 0.46319 Eigenvalues --- 0.46625 0.47003 0.47298 0.47452 0.47596 Eigenvalues --- 0.47848 0.48617 0.49581 0.50248 0.52097 Eigenvalues --- 0.53091 0.54167 0.55770 0.56490 0.61880 Eigenvalues --- 0.63880 0.66621 1.26072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.99374434D-12. 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=T Rises=F RFO-DIIS coefs: 0.37623 0.62377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 -0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 -0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 -0.00000 0.00000 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3.14010 D116 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.545342D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717561 2.571031 2 9 0 -3.569020 -1.119684 1.742123 3 9 0 -7.011750 -1.113238 -1.426497 4 8 0 -0.871375 0.273055 -1.265559 5 7 0 -2.120321 2.042581 0.712806 6 7 0 1.547394 -1.021882 0.237517 7 7 0 -1.811946 2.737046 -0.404617 8 7 0 -3.473000 3.764852 0.721297 9 7 0 8.646045 0.961587 -1.665533 10 6 0 -1.558780 -0.215593 -0.141359 11 6 0 -0.888446 -1.567470 0.262997 12 6 0 -1.430068 0.804261 1.015042 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806246 -2.524847 -0.929117 15 6 0 0.476067 -1.387619 0.873744 16 6 0 -3.968786 -0.897410 0.469190 17 6 0 -3.518174 -0.259382 -1.770197 18 6 0 2.649622 -0.972646 1.061988 19 6 0 -5.304879 -1.123480 0.181533 20 6 0 -4.850661 -0.472857 -2.110415 21 6 0 -3.111898 2.667152 1.367497 22 6 0 2.402367 -1.318576 2.368224 23 6 0 -5.723347 -0.901792 -1.122324 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653386 3.757814 -0.355678 26 6 0 5.123524 -0.588487 1.258134 27 6 0 4.012531 -0.142303 -0.838901 28 6 0 6.332664 -0.196600 0.707986 29 6 0 5.216833 0.251307 -1.400571 30 6 0 6.386788 0.227286 -0.628466 31 6 0 7.632058 0.631946 -1.200402 32 1 0 -1.531295 -2.011220 1.029344 33 1 0 -0.370844 1.027307 1.166600 34 1 0 -1.849747 0.411556 1.941043 35 1 0 -0.150377 -2.115446 -1.698758 36 1 0 -1.797044 -2.689004 -1.360403 37 1 0 -0.407156 -3.490128 -0.606774 38 1 0 -1.063171 1.229303 -1.327854 39 1 0 -2.812918 0.067707 -2.525799 40 1 0 -5.990691 -1.460176 0.949714 41 1 0 -5.210857 -0.312631 -3.120342 42 1 0 -3.526556 2.297241 2.294923 43 1 0 3.085494 -1.357006 3.204654 44 1 0 -2.666583 4.519247 -1.123507 45 1 0 5.103904 -0.920214 2.290946 46 1 0 3.102739 -0.125541 -1.428273 47 1 0 7.237928 -0.218765 1.305240 48 1 0 5.258003 0.578696 -2.434058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616143 4.273542 6.296977 0.000000 5 N 5.082004 3.627415 6.201765 2.933430 0.000000 6 N 2.562442 5.333957 8.719876 3.128345 4.803016 7 N 5.937872 4.750807 6.550335 2.774373 1.351300 8 N 7.162872 4.990992 6.397776 4.786302 2.189984 9 N 9.353281 12.851133 15.796474 9.550672 11.078794 10 C 3.865294 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368325 2.392552 3.840873 12 C 3.678399 2.967377 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918841 14 C 3.914419 4.091812 6.383440 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024906 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481338 17 C 6.259748 3.616503 3.612793 2.746579 3.663104 18 C 2.538324 6.257452 9.977697 4.400757 5.653837 19 C 6.535787 2.334238 2.345053 4.868300 4.521903 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965195 3.832679 6.107913 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143447 5.873030 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636233 11.137369 5.196568 6.605729 25 C 7.079835 5.387870 6.623379 4.018332 2.089938 26 C 4.704442 8.722197 12.439754 6.561257 7.726137 27 C 4.975674 8.068263 11.082543 4.920071 6.692786 28 C 6.079267 9.998243 13.545096 7.484226 8.744536 29 C 6.293515 9.431190 12.304507 6.089743 7.842757 30 C 6.767551 10.322409 13.489058 7.286214 8.801432 31 C 8.192396 11.712848 14.749166 8.511253 10.037886 32 H 2.768474 2.335640 6.072307 3.304540 4.108582 33 H 3.280487 3.894756 7.443637 2.595154 2.073012 34 H 3.418393 2.310879 6.349141 3.355398 2.059616 35 H 4.381661 4.951598 6.939524 2.532280 5.194758 36 H 4.783730 3.902349 5.447987 3.104779 5.175963 37 H 3.818113 4.597141 7.066981 3.848512 5.940294 38 H 5.212542 4.606710 6.393968 0.977280 2.437884 39 H 6.469523 4.494079 4.498143 2.323782 3.855954 40 H 6.937095 2.570670 2.609464 5.841141 5.225438 41 H 8.360012 5.195241 2.598711 4.755455 5.458155 42 H 5.871829 3.461614 6.134078 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188434 6.698284 44 H 8.013494 6.389348 7.120195 4.612277 3.131186 45 H 4.435788 8.692560 12.674609 7.055252 7.966060 46 H 4.905846 7.453327 10.162600 3.997366 6.046926 47 H 6.778647 10.853231 14.536705 8.521249 9.645801 48 H 7.116989 9.911676 12.426772 6.247246 8.153857 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953504 2.254588 0.000000 9 N 7.612266 10.682310 12.665958 0.000000 10 C 3.231403 2.975142 4.500262 10.384956 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578355 2.428357 3.609010 10.427765 1.547233 13 C 4.673092 3.425789 4.413726 11.829568 1.535099 14 C 3.026476 5.382754 7.028211 10.101650 2.553336 15 C 1.298573 4.886929 6.493561 8.872161 2.558258 16 C 5.522446 4.315642 4.695322 12.928529 2.577940 17 C 5.502027 3.708720 4.733291 12.225790 2.548383 18 C 1.377346 5.984842 7.748965 6.865691 4.442051 19 C 6.853256 5.239066 5.248135 14.226294 3.868046 20 C 6.837348 4.737828 5.279652 13.580008 3.844457 21 C 6.049366 2.198898 1.323978 12.262033 3.605418 22 C 2.314934 6.472800 7.941885 7.775207 4.817184 23 C 7.397788 5.390297 5.499143 14.499885 4.333219 24 C 2.453921 6.697898 8.592382 5.395662 5.551375 25 C 6.390925 1.323776 1.353400 11.713741 4.126991 26 C 3.744088 7.869222 9.650906 4.833085 6.837456 27 C 2.830059 6.511819 8.586806 4.834392 5.615286 28 C 4.878651 8.728049 10.575647 3.510943 7.937041 29 C 4.215343 7.521606 9.610437 3.512008 6.907426 30 C 5.072482 8.577194 10.561802 2.592093 7.972795 31 C 6.467294 9.708447 11.697450 1.163263 9.290393 32 H 3.329281 4.968002 6.101485 10.939753 2.143730 33 H 2.956689 2.732894 4.161228 9.451433 2.160266 34 H 4.061689 3.303249 3.920118 11.111777 2.194169 35 H 2.797762 5.289830 7.174566 9.319135 2.831702 36 H 4.064223 5.509607 6.985310 11.066979 2.767779 37 H 3.259653 6.386862 7.987360 10.143924 3.502204 38 H 3.785930 1.919979 4.054047 9.718774 1.934198 39 H 5.275930 3.553411 4.964697 11.525923 2.708999 40 H 7.584330 6.075590 5.804470 15.064478 4.730885 41 H 7.579724 5.313029 5.865509 13.991205 4.713961 42 H 6.402693 3.228132 2.152452 12.870175 4.015215 43 H 3.358864 7.333009 8.684143 7.746891 5.836772 44 H 7.093244 2.103200 2.150051 11.871238 4.960903 45 H 4.108001 8.274696 9.898329 5.633974 7.127689 46 H 2.448954 5.778962 7.937011 5.653883 4.836735 47 H 5.845271 9.672675 11.442646 3.493067 8.914859 48 H 4.844355 7.665591 9.815206 3.495149 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490065 17 C 3.572175 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450110 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746620 4.806243 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631222 6.127586 5.436769 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181652 6.530930 24 C 4.941259 5.570806 7.049671 5.332998 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171911 6.704358 8.343392 6.610274 4.731302 27 C 5.221576 5.827089 7.066209 5.376362 4.121958 28 C 7.363541 7.833008 9.447712 7.685367 5.978773 29 C 6.584059 7.093816 8.336217 6.648817 5.507580 30 C 7.546184 8.008574 9.450223 7.707422 6.308817 31 C 8.920648 9.330596 10.749535 9.013540 7.719387 32 H 1.094284 2.817337 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767035 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186528 3.545133 1.090927 2.745894 36 H 2.172283 4.240320 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718926 38 H 3.222309 2.409239 2.735582 3.783998 3.750276 39 H 3.762283 3.871994 2.130501 3.646569 4.948969 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630704 5.713423 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939332 6.406798 5.623073 43 H 4.948722 5.464045 7.198745 5.796340 3.499027 44 H 6.490939 4.461332 5.036469 7.288203 6.982574 45 H 6.359228 6.877102 8.609986 6.919069 4.862489 46 H 4.568272 5.232653 6.222530 4.613673 3.713694 47 H 8.303206 8.732980 10.430750 8.661356 6.875694 48 H 7.046912 7.528444 8.586646 6.976528 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309848 6.821773 4.537022 4.997882 22 C 6.661478 7.300769 1.373701 8.013821 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805586 1.470261 9.271653 9.174085 25 C 4.907321 4.345871 7.246304 5.580865 5.079931 26 C 9.131701 9.162862 2.511223 10.497470 10.528289 27 C 8.122974 7.588975 2.482009 9.424337 8.960033 28 C 10.328021 10.157969 3.780524 11.686260 11.536310 29 C 9.444106 8.757726 3.762024 10.728444 10.118435 30 C 10.474144 9.982418 4.273626 11.797277 11.356348 31 C 11.819731 11.200304 5.702437 13.128428 12.564513 32 H 2.737829 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624082 5.471832 5.749616 34 H 2.893107 4.123968 4.788850 4.170150 5.118787 35 H 4.556738 3.846055 4.094839 5.575696 4.996022 36 H 3.357630 3.005542 5.346653 4.139243 3.846869 37 H 4.534875 4.633542 4.297252 5.496376 5.577598 38 H 4.024285 2.904977 4.934040 5.079953 4.225498 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802249 7.096300 4.396611 5.369702 43 H 7.580030 8.340405 2.220076 8.921444 9.592405 44 H 5.794186 4.896807 7.949800 6.364284 5.537625 45 H 9.253811 9.553523 2.745284 10.622321 10.893368 46 H 7.362242 6.631086 2.669138 8.618317 7.990151 47 H 11.258328 11.187210 4.656184 12.625499 12.564443 48 H 9.784752 8.841062 4.629541 11.014228 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810680 2.539041 9.808379 0.000000 25 C 2.090242 7.664855 5.632436 7.934555 0.000000 26 C 8.856259 3.028205 11.109426 1.403498 9.054007 27 C 7.969863 3.776492 9.769568 1.403040 7.738143 28 C 9.891197 4.411627 12.214529 2.425657 9.875113 29 C 9.103091 4.958786 11.004298 2.426308 8.679155 30 C 10.008090 5.219717 12.172678 2.803571 9.708954 31 C 11.232487 6.624899 13.443411 4.232401 10.783087 32 H 4.949729 4.212606 4.840847 5.688375 6.038140 33 H 3.200442 3.825933 6.132690 4.648754 3.870788 34 H 2.647582 4.610457 5.110174 6.051145 4.137415 35 H 6.406698 4.867427 5.732646 4.897986 6.524118 36 H 6.152941 5.780639 4.320493 6.397102 6.580597 37 H 7.008957 4.632458 5.935247 5.357786 7.592185 38 H 3.678262 5.671210 5.128455 5.624170 3.141222 39 H 4.690870 7.285083 3.373465 7.429856 4.283896 40 H 5.049439 8.513263 2.162546 9.985743 6.330015 41 H 5.781473 9.439145 2.145188 9.847409 5.545498 42 H 1.081154 6.944900 5.170811 8.200643 3.149823 43 H 7.614241 1.080627 9.824746 2.948848 8.471841 44 H 3.135867 8.483314 6.223462 8.496755 1.081442 45 H 9.012289 2.731843 11.352538 2.165178 9.437378 46 H 7.364589 4.040698 8.865436 2.146876 7.025943 47 H 10.744826 5.071702 13.204326 3.408799 10.789342 48 H 9.427021 5.900526 11.158071 3.409678 8.775906 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727761 4.960241 6.829736 6.197957 7.037605 34 H 7.077638 6.511617 8.297116 7.818479 8.629997 35 H 6.236092 4.686411 7.176643 5.873446 7.026268 36 H 7.691760 6.364653 8.751141 7.605361 8.718692 37 H 6.518115 5.549365 7.615845 6.801301 7.744502 38 H 6.947437 5.280448 7.802321 6.356116 7.549508 39 H 8.816794 7.033952 9.704066 8.110286 9.394675 40 H 11.152612 10.246970 12.390325 11.578498 12.591274 41 H 11.227046 9.502887 12.162336 10.583588 11.874608 42 H 9.177486 8.521154 10.292805 9.710271 10.540651 43 H 2.921152 4.322643 4.257230 5.323286 5.301069 44 H 9.614933 8.149946 10.323761 8.968853 10.031428 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354965 3.255478 0.000000 34 H 9.991091 2.608151 1.779345 0.000000 35 H 8.268181 3.059467 4.258613 4.745709 0.000000 36 H 9.998114 2.498179 4.714950 4.529436 1.776223 37 H 9.053886 2.475427 4.853184 4.878072 1.774293 38 H 8.716656 4.034416 2.596617 3.460217 3.486849 39 H 10.543840 4.313182 4.529721 4.582424 3.541085 40 H 13.949168 4.494019 6.149577 4.651186 6.446166 41 H 13.019941 5.800368 6.602956 6.118752 5.556933 42 H 11.811231 4.913817 3.583904 2.548083 6.842506 43 H 6.635638 5.145359 4.667428 5.392693 5.923643 44 H 11.008136 6.969265 4.765360 5.189587 7.119085 45 H 4.581514 6.841623 5.918602 7.088675 6.704758 46 H 4.597874 5.574041 4.486446 6.013974 3.823041 47 H 2.675310 8.954791 7.711376 9.131670 8.198075 48 H 2.675982 8.049682 6.697008 8.348028 6.086842 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160633 4.704098 2.417849 0.000000 40 H 4.943008 6.141598 6.058141 4.950946 0.000000 41 H 4.516487 6.284112 4.774293 2.499650 4.300041 42 H 6.419911 7.186387 4.509243 5.359055 4.690388 43 H 6.815654 5.592477 6.666637 8.346207 9.352676 44 H 7.264372 8.337993 3.665572 4.669481 7.148528 45 H 8.005251 6.735950 7.466522 9.319501 11.188410 46 H 5.530264 4.930990 4.381836 6.019709 9.493500 47 H 9.738503 8.532579 8.828268 10.760038 13.291496 48 H 7.848840 7.210293 6.450133 8.087601 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484547 7.609228 0.000000 44 H 5.814441 4.166836 9.292455 0.000000 45 H 11.663854 9.210694 2.258235 10.081007 0.000000 46 H 8.486104 7.979951 4.793831 7.412963 4.297529 47 H 13.212373 11.098823 4.705961 11.244861 2.453101 48 H 10.529125 10.123495 6.345220 8.946763 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689455801 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3545 3000. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 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 0.000000554 -0.000002856 -0.000001963 2 9 0.000000362 -0.000002056 -0.000000448 3 9 -0.000000275 0.000001363 0.000000272 4 8 -0.000000277 0.000001331 0.000000530 5 7 0.000000074 -0.000000918 0.000002847 6 7 0.000000105 -0.000000262 -0.000001370 7 7 -0.000000127 0.000000341 0.000003512 8 7 0.000000007 -0.000000843 0.000004980 9 7 -0.000000367 0.000002055 -0.000000580 10 6 -0.000000021 0.000000125 0.000000261 11 6 0.000000083 -0.000000378 -0.000001439 12 6 0.000000186 -0.000001139 0.000001251 13 6 -0.000000113 0.000000416 0.000000129 14 6 -0.000000107 0.000000976 -0.000002576 15 6 0.000000200 -0.000000963 -0.000001508 16 6 0.000000114 -0.000000654 -0.000000057 17 6 -0.000000338 0.000001844 0.000000536 18 6 0.000000204 -0.000001145 -0.000001531 19 6 0.000000105 -0.000000371 -0.000000036 20 6 -0.000000412 0.000002193 0.000000552 21 6 0.000000264 -0.000001670 0.000003614 22 6 0.000000529 -0.000002572 -0.000001818 23 6 -0.000000184 0.000001086 0.000000221 24 6 0.000000136 -0.000000465 -0.000001315 25 6 -0.000000199 0.000000308 0.000004836 26 6 0.000000278 -0.000001287 -0.000001564 27 6 -0.000000190 0.000001013 -0.000000890 28 6 0.000000132 -0.000000684 -0.000001266 29 6 -0.000000353 0.000001665 -0.000000717 30 6 -0.000000165 0.000000846 -0.000000956 31 6 -0.000000151 0.000001533 -0.000000781 32 1 0.000000294 -0.000001212 -0.000001839 33 1 0.000000196 -0.000001325 0.000001324 34 1 0.000000398 -0.000002227 0.000000920 35 1 -0.000000282 0.000001855 -0.000002219 36 1 -0.000000191 0.000001453 -0.000002513 37 1 -0.000000041 0.000000648 -0.000003683 38 1 -0.000000281 0.000001428 0.000001682 39 1 -0.000000496 0.000002706 0.000000754 40 1 0.000000226 -0.000001244 -0.000000311 41 1 -0.000000630 0.000003300 0.000000798 42 1 0.000000393 -0.000002654 0.000003345 43 1 0.000000686 -0.000003489 -0.000002043 44 1 -0.000000338 0.000001160 0.000005639 45 1 0.000000489 -0.000002418 -0.000001970 46 1 -0.000000266 0.000001642 -0.000000666 47 1 0.000000289 -0.000001272 -0.000001603 48 1 -0.000000500 0.000002818 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000019 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 21 28 DE= -1.05D-11 DEPred=-1.55D-12 R= 6.77D+00 Trust test= 6.77D+00 RLast= 7.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00226 0.00253 0.00339 0.00528 Eigenvalues --- 0.00638 0.00978 0.01325 0.01454 0.01491 Eigenvalues --- 0.01793 0.01895 0.01928 0.02049 0.02062 Eigenvalues --- 0.02125 0.02130 0.02159 0.02160 0.02172 Eigenvalues --- 0.02172 0.02189 0.02203 0.02207 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02463 Eigenvalues --- 0.02506 0.02656 0.02906 0.03885 0.04768 Eigenvalues --- 0.04879 0.04936 0.05423 0.05601 0.05618 Eigenvalues --- 0.05703 0.05880 0.06113 0.06609 0.06956 Eigenvalues --- 0.07288 0.08178 0.08630 0.09339 0.12499 Eigenvalues --- 0.14587 0.15542 0.15657 0.15957 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16021 0.16094 0.16171 0.16947 0.17350 Eigenvalues --- 0.18000 0.18744 0.19852 0.21819 0.22006 Eigenvalues --- 0.22637 0.22756 0.23340 0.23690 0.24099 Eigenvalues --- 0.24131 0.24571 0.24725 0.24909 0.25013 Eigenvalues --- 0.25076 0.25650 0.25851 0.26248 0.26951 Eigenvalues --- 0.27143 0.28204 0.29316 0.29554 0.30906 Eigenvalues --- 0.31976 0.32818 0.33739 0.34438 0.34481 Eigenvalues --- 0.34501 0.34578 0.34804 0.34976 0.35273 Eigenvalues --- 0.35395 0.35403 0.35429 0.35484 0.35532 Eigenvalues --- 0.35549 0.35612 0.35731 0.35996 0.36055 Eigenvalues --- 0.36488 0.41223 0.41633 0.42334 0.42583 Eigenvalues --- 0.42813 0.44117 0.44788 0.45413 0.46312 Eigenvalues --- 0.46625 0.46951 0.47309 0.47455 0.47584 Eigenvalues --- 0.47866 0.48631 0.49501 0.50152 0.51900 Eigenvalues --- 0.53096 0.54120 0.55825 0.56497 0.61739 Eigenvalues --- 0.63806 0.66608 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.94304308D-13. 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=T Rises=F RFO-DIIS coefs: 0.68610 0.31390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.147543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717551 2.571034 2 9 0 -3.569022 -1.119688 1.742121 3 9 0 -7.011747 -1.113242 -1.426504 4 8 0 -0.871375 0.273060 -1.265555 5 7 0 -2.120326 2.042581 0.712810 6 7 0 1.547396 -1.021880 0.237517 7 7 0 -1.811950 2.737049 -0.404611 8 7 0 -3.473009 3.764850 0.721300 9 7 0 8.646049 0.961574 -1.665539 10 6 0 -1.558780 -0.215590 -0.141356 11 6 0 -0.888445 -1.567467 0.262998 12 6 0 -1.430072 0.804263 1.015046 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806243 -2.524843 -0.929116 15 6 0 0.476068 -1.387615 0.873745 16 6 0 -3.968786 -0.897413 0.469188 17 6 0 -3.518172 -0.259380 -1.770197 18 6 0 2.649624 -0.972642 1.061988 19 6 0 -5.304879 -1.123484 0.181528 20 6 0 -4.850658 -0.472856 -2.110418 21 6 0 -3.111907 2.667149 1.367500 22 6 0 2.402368 -1.318567 2.368225 23 6 0 -5.723345 -0.901795 -1.122329 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653392 3.757815 -0.355672 26 6 0 5.123526 -0.588486 1.258133 27 6 0 4.012533 -0.142307 -0.838904 28 6 0 6.332666 -0.196602 0.707984 29 6 0 5.216836 0.251299 -1.400575 30 6 0 6.386791 0.227279 -0.628470 31 6 0 7.632062 0.631935 -1.200407 32 1 0 -1.531293 -2.011219 1.029345 33 1 0 -0.370848 1.027310 1.166606 34 1 0 -1.849752 0.411555 1.941046 35 1 0 -0.150375 -2.115441 -1.698757 36 1 0 -1.797042 -2.689001 -1.360402 37 1 0 -0.407152 -3.490124 -0.606774 38 1 0 -1.063172 1.229308 -1.327848 39 1 0 -2.812915 0.067712 -2.525798 40 1 0 -5.990692 -1.460183 0.949707 41 1 0 -5.210853 -0.312628 -3.120345 42 1 0 -3.526567 2.297236 2.294924 43 1 0 3.085495 -1.356995 3.204656 44 1 0 -2.666589 4.519250 -1.123500 45 1 0 5.103905 -0.920209 2.290946 46 1 0 3.102741 -0.125547 -1.428275 47 1 0 7.237930 -0.218766 1.305238 48 1 0 5.258007 0.578684 -2.434063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616140 4.273542 6.296976 0.000000 5 N 5.082000 3.627416 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719876 3.128346 4.803021 7 N 5.937867 4.750808 6.550336 2.774373 1.351300 8 N 7.162868 4.990993 6.397774 4.786302 2.189984 9 N 9.353281 12.851138 15.796474 9.550675 11.078807 10 C 3.865292 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368325 2.392552 3.840874 12 C 3.678395 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419866 2.918841 14 C 3.914421 4.091810 6.383439 2.818811 5.028329 15 C 1.750525 4.145916 7.837972 3.024905 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481339 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257456 9.977698 4.400757 5.653841 19 C 6.535789 2.334237 2.345053 4.868300 4.521903 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965192 3.832679 6.107910 4.205309 1.342362 22 C 1.712523 6.007417 10.152226 5.143445 5.873030 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636237 11.137370 5.196568 6.605736 25 C 7.079831 5.387871 6.623379 4.018332 2.089938 26 C 4.704441 8.722202 12.439755 6.561257 7.726143 27 C 4.975674 8.068268 11.082543 4.920073 6.692796 28 C 6.079267 9.998248 13.545097 7.484226 8.744544 29 C 6.293515 9.431195 12.304507 6.089746 7.842769 30 C 6.767551 10.322414 13.489058 7.286216 8.801443 31 C 8.192396 11.712853 14.749166 8.511256 10.037898 32 H 2.768475 2.335640 6.072309 3.304540 4.108583 33 H 3.280481 3.894757 7.443637 2.595154 2.073012 34 H 3.418390 2.310880 6.349142 3.355398 2.059616 35 H 4.381663 4.951597 6.939521 2.532280 5.194758 36 H 4.783732 3.902346 5.447985 3.104780 5.175963 37 H 3.818117 4.597140 7.066980 3.848513 5.940294 38 H 5.212538 4.606710 6.393968 0.977280 2.437884 39 H 6.469521 4.494079 4.498143 2.323781 3.855952 40 H 6.937097 2.570669 2.609464 5.841141 5.225438 41 H 8.360012 5.195241 2.598711 4.755454 5.458154 42 H 5.871827 3.461613 6.134075 4.881019 2.132005 43 H 2.447239 6.817472 11.111317 6.188431 6.698283 44 H 8.013489 6.389350 7.120195 4.612277 3.131186 45 H 4.435788 8.692564 12.674610 7.055251 7.966063 46 H 4.905846 7.453332 10.162599 3.997369 6.046938 47 H 6.778647 10.853236 14.536705 8.521249 9.645808 48 H 7.116989 9.911681 12.426772 6.247250 8.153871 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682322 12.665975 0.000000 10 C 3.231405 2.975143 4.500261 10.384960 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427775 1.547233 13 C 4.673093 3.425790 4.413725 11.829571 1.535099 14 C 3.026474 5.382755 7.028210 10.101646 2.553336 15 C 1.298573 4.886929 6.493562 8.872161 2.558257 16 C 5.522448 4.315643 4.695322 12.928533 2.577940 17 C 5.502027 3.708720 4.733289 12.225790 2.548383 18 C 1.377346 5.984844 7.748970 6.865691 4.442052 19 C 6.853257 5.239068 5.248134 14.226297 3.868046 20 C 6.837348 4.737828 5.279649 13.580008 3.844457 21 C 6.049372 2.198897 1.323978 12.262049 3.605417 22 C 2.314934 6.472798 7.941885 7.775207 4.817183 23 C 7.397788 5.390298 5.499141 14.499886 4.333218 24 C 2.453921 6.697903 8.592391 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713756 4.126991 26 C 3.744088 7.869226 9.650913 4.833086 6.837458 27 C 2.830059 6.511828 8.586819 4.834392 5.615290 28 C 4.878651 8.728055 10.575658 3.510943 7.937044 29 C 4.215343 7.521617 9.610452 3.512008 6.907430 30 C 5.072482 8.577203 10.561815 2.592093 7.972799 31 C 6.467294 9.708458 11.697466 1.163263 9.290396 32 H 3.329280 4.968002 6.101485 10.939753 2.143730 33 H 2.956695 2.732893 4.161229 9.451444 2.160266 34 H 4.061695 3.303249 3.920118 11.111787 2.194169 35 H 2.797759 5.289830 7.174566 9.319131 2.831702 36 H 4.064222 5.509608 6.985309 11.066975 2.767779 37 H 3.259649 6.386862 7.987359 10.143917 3.502204 38 H 3.785932 1.919979 4.054047 9.718780 1.934198 39 H 5.275929 3.553410 4.964695 11.525923 2.708999 40 H 7.584332 6.075592 5.804470 15.064481 4.730885 41 H 7.579723 5.313029 5.865506 13.991203 4.713960 42 H 6.402699 3.228132 2.152452 12.870192 4.015214 43 H 3.358864 7.333006 8.684142 7.746891 5.836771 44 H 7.093247 2.103200 2.150051 11.871253 4.960903 45 H 4.108000 8.274697 9.898334 5.633974 7.127690 46 H 2.448954 5.778973 7.937024 5.653883 4.836740 47 H 5.845271 9.672680 11.442656 3.493067 8.914861 48 H 4.844356 7.665605 9.815223 3.495149 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821709 4.490066 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436770 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181651 6.530931 24 C 4.941259 5.570812 7.049672 5.332995 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146580 26 C 6.171911 6.704363 8.343393 6.610272 4.731302 27 C 5.221576 5.827098 7.066211 5.376358 4.121959 28 C 7.363541 7.833015 9.447713 7.685365 5.978773 29 C 6.584059 7.093826 8.336220 6.648813 5.507581 30 C 7.546184 8.008583 9.450225 7.707419 6.308817 31 C 8.920648 9.330605 10.749537 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128192 35 H 2.166450 4.186528 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718926 38 H 3.222309 2.409239 2.735582 3.783999 3.750275 39 H 3.762283 3.871993 2.130501 3.646569 4.948968 40 H 5.149369 5.092272 3.427713 5.616225 6.467613 41 H 5.630705 5.713423 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939330 6.406796 5.623074 43 H 4.948722 5.464044 7.198745 5.796341 3.499027 44 H 6.490939 4.461332 5.036469 7.288203 6.982574 45 H 6.359228 6.877106 8.609987 6.919068 4.862489 46 H 4.568272 5.232662 6.222533 4.613669 3.713694 47 H 8.303206 8.732986 10.430751 8.661353 6.875694 48 H 7.046912 7.528455 8.586648 6.976523 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309845 6.821778 4.537020 4.997879 22 C 6.661480 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907322 4.345870 7.246307 5.580865 5.079930 26 C 9.131703 9.162862 2.511223 10.497472 10.528288 27 C 8.122977 7.588975 2.482009 9.424339 8.960032 28 C 10.328024 10.157969 3.780524 11.686262 11.536310 29 C 9.444109 8.757726 3.762024 10.728446 10.118434 30 C 10.474147 9.982418 4.273626 11.797280 11.356347 31 C 11.819735 11.200304 5.702437 13.128430 12.564513 32 H 2.737830 3.854097 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624087 5.471833 5.749616 34 H 2.893107 4.123968 4.788855 4.170150 5.118787 35 H 4.556736 3.846053 4.094837 5.575694 4.996020 36 H 3.357628 3.005542 5.346652 4.139241 3.846868 37 H 4.534874 4.633542 4.297250 5.496375 5.577598 38 H 4.024286 2.904977 4.934040 5.079954 4.225498 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706029 4.802246 7.096306 4.396608 5.369699 43 H 7.580032 8.340404 2.220076 8.921446 9.592405 44 H 5.794187 4.896806 7.949802 6.364285 5.537625 45 H 9.253813 9.553523 2.745284 10.622323 10.893368 46 H 7.362244 6.631087 2.669138 8.618319 7.990150 47 H 11.258331 11.187210 4.656184 12.625501 12.564443 48 H 9.784755 8.841062 4.629541 11.014229 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075058 8.853523 0.000000 24 C 7.810689 2.539041 9.808379 0.000000 25 C 2.090242 7.664854 5.632436 7.934561 0.000000 26 C 8.856267 3.028205 11.109427 1.403498 9.054013 27 C 7.969875 3.776492 9.769569 1.403040 7.738154 28 C 9.891208 4.411627 12.214530 2.425657 9.875121 29 C 9.103105 4.958786 11.004299 2.426308 8.679168 30 C 10.008103 5.219717 12.172678 2.803571 9.708966 31 C 11.232502 6.624899 13.443411 4.232401 10.783101 32 H 4.949729 4.212607 4.840849 5.688374 6.038140 33 H 3.200443 3.825932 6.132690 4.648762 3.870787 34 H 2.647582 4.610459 5.110174 6.051151 4.137416 35 H 6.406697 4.867427 5.732643 4.897984 6.524118 36 H 6.152939 5.780639 4.320491 6.397100 6.580597 37 H 7.008956 4.632460 5.935247 5.357782 7.592185 38 H 3.678261 5.671207 5.128455 5.624172 3.141222 39 H 4.690867 7.285081 3.373465 7.429855 4.283895 40 H 5.049438 8.513266 2.162547 9.985745 6.330015 41 H 5.781470 9.439144 2.145188 9.847408 5.545497 42 H 1.081154 6.944903 5.170807 8.200653 3.149823 43 H 7.614241 1.080627 9.824748 2.948848 8.471838 44 H 3.135867 8.483311 6.223462 8.496761 1.081442 45 H 9.012295 2.731843 11.352538 2.165178 9.437381 46 H 7.364602 4.040698 8.865436 2.146876 7.025955 47 H 10.744836 5.071702 13.204327 3.408799 10.789349 48 H 9.427037 5.900526 11.158071 3.409678 8.775922 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727767 4.960253 6.829744 6.197969 7.037616 34 H 7.077645 6.511626 8.297124 7.818489 8.630007 35 H 6.236090 4.686407 7.176640 5.873442 7.026264 36 H 7.691758 6.364650 8.751138 7.605357 8.718688 37 H 6.518111 5.549358 7.615840 6.801294 7.744496 38 H 6.947438 5.280452 7.802323 6.356122 7.549512 39 H 8.816792 7.033951 9.704064 8.110285 9.394675 40 H 11.152615 10.246972 12.390328 11.578500 12.591277 41 H 11.227045 9.502886 12.162335 10.583587 11.874607 42 H 9.177496 8.521167 10.292817 9.710286 10.540665 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614938 8.149956 10.323768 8.968866 10.031439 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354977 3.255477 0.000000 34 H 9.991100 2.608151 1.779345 0.000000 35 H 8.268177 3.059467 4.258615 4.745710 0.000000 36 H 9.998110 2.498179 4.714951 4.529436 1.776223 37 H 9.053879 2.475427 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596617 3.460217 3.486849 39 H 10.543840 4.313183 4.529720 4.582424 3.541084 40 H 13.949171 4.494021 6.149578 4.651187 6.446164 41 H 13.019939 5.800370 6.602956 6.118751 5.556931 42 H 11.811247 4.913817 3.583905 2.548083 6.842506 43 H 6.635638 5.145359 4.667426 5.392694 5.923644 44 H 11.008149 6.969265 4.765360 5.189587 7.119085 45 H 4.581514 6.841622 5.918606 7.088679 6.704757 46 H 4.597875 5.574041 4.486459 6.013983 3.823036 47 H 2.675311 8.954790 7.711383 9.131677 8.198073 48 H 2.675982 8.049682 6.697021 8.348039 6.086836 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160635 4.704099 2.417848 0.000000 40 H 4.943005 6.141597 6.058141 4.950946 0.000000 41 H 4.516487 6.284112 4.774292 2.499650 4.300041 42 H 6.419909 7.186386 4.509242 5.359051 4.690386 43 H 6.815655 5.592479 6.666633 8.346205 9.352679 44 H 7.264373 8.337993 3.665573 4.669480 7.148529 45 H 8.005250 6.735948 7.466521 9.319499 11.188413 46 H 5.530260 4.930983 4.381843 6.019709 9.493502 47 H 9.738501 8.532575 8.828270 10.760036 13.291499 48 H 7.848836 7.210285 6.450141 8.087601 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609230 0.000000 44 H 5.814440 4.166836 9.292452 0.000000 45 H 11.663853 9.210701 2.258235 10.081009 0.000000 46 H 8.486103 7.979963 4.793831 7.412975 4.297529 47 H 13.212372 11.098835 4.705961 11.244868 2.453101 48 H 10.529123 10.123511 6.345220 8.946779 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687497410 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2519 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3468 2664. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 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 0.000000504 -0.000002883 -0.000001926 2 9 0.000000404 -0.000002047 -0.000000432 3 9 -0.000000282 0.000001368 0.000000277 4 8 -0.000000227 0.000001330 0.000000532 5 7 -0.000000036 -0.000000962 0.000002990 6 7 0.000000113 -0.000000218 -0.000001283 7 7 -0.000000048 0.000000323 0.000003372 8 7 0.000000107 -0.000000993 0.000005010 9 7 -0.000000436 0.000002046 -0.000000541 10 6 -0.000000046 0.000000088 0.000000229 11 6 0.000000055 -0.000000327 -0.000001434 12 6 0.000000203 -0.000001208 0.000001241 13 6 -0.000000127 0.000000416 0.000000180 14 6 -0.000000107 0.000000989 -0.000002566 15 6 0.000000311 -0.000000976 -0.000001570 16 6 0.000000090 -0.000000641 -0.000000131 17 6 -0.000000318 0.000001831 0.000000561 18 6 0.000000128 -0.000001149 -0.000001691 19 6 0.000000125 -0.000000359 -0.000000034 20 6 -0.000000432 0.000002187 0.000000543 21 6 0.000000241 -0.000001548 0.000003615 22 6 0.000000560 -0.000002578 -0.000001809 23 6 -0.000000183 0.000001082 0.000000248 24 6 0.000000149 -0.000000459 -0.000001315 25 6 -0.000000309 0.000000422 0.000004864 26 6 0.000000214 -0.000001304 -0.000001586 27 6 -0.000000218 0.000000993 -0.000000828 28 6 0.000000123 -0.000000734 -0.000001121 29 6 -0.000000515 0.000001669 -0.000000792 30 6 -0.000000282 0.000000811 -0.000000892 31 6 0.000000171 0.000001632 -0.000000936 32 1 0.000000273 -0.000001207 -0.000001830 33 1 0.000000209 -0.000001320 0.000001320 34 1 0.000000391 -0.000002220 0.000000920 35 1 -0.000000287 0.000001850 -0.000002210 36 1 -0.000000192 0.000001449 -0.000002515 37 1 -0.000000040 0.000000647 -0.000003682 38 1 -0.000000285 0.000001444 0.000001679 39 1 -0.000000505 0.000002694 0.000000742 40 1 0.000000225 -0.000001234 -0.000000319 41 1 -0.000000630 0.000003298 0.000000788 42 1 0.000000428 -0.000002646 0.000003310 43 1 0.000000698 -0.000003493 -0.000002011 44 1 -0.000000326 0.000001140 0.000005631 45 1 0.000000502 -0.000002423 -0.000001974 46 1 -0.000000246 0.000001647 -0.000000658 47 1 0.000000327 -0.000001268 -0.000001607 48 1 -0.000000474 0.000002840 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000043 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 29 DE= 3.50D-11 DEPred=-1.15D-12 R=-3.05D+01 Trust test=-3.05D+01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00236 0.00286 0.00345 0.00524 Eigenvalues --- 0.00639 0.00978 0.01333 0.01452 0.01491 Eigenvalues --- 0.01795 0.01889 0.01926 0.02050 0.02063 Eigenvalues --- 0.02125 0.02131 0.02158 0.02161 0.02171 Eigenvalues --- 0.02172 0.02188 0.02203 0.02206 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02464 Eigenvalues --- 0.02506 0.02656 0.02906 0.03881 0.04750 Eigenvalues --- 0.04881 0.04924 0.05415 0.05597 0.05614 Eigenvalues --- 0.05700 0.05878 0.06118 0.06631 0.06974 Eigenvalues --- 0.07288 0.08157 0.08609 0.09336 0.12468 Eigenvalues --- 0.14573 0.15441 0.15548 0.15957 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16005 0.16009 Eigenvalues --- 0.16023 0.16090 0.16160 0.16928 0.17357 Eigenvalues --- 0.17981 0.18721 0.19936 0.21646 0.21988 Eigenvalues --- 0.22586 0.22706 0.23335 0.23662 0.24100 Eigenvalues --- 0.24140 0.24567 0.24730 0.24917 0.25015 Eigenvalues --- 0.25068 0.25649 0.25846 0.26201 0.26971 Eigenvalues --- 0.27128 0.28103 0.29345 0.29537 0.30786 Eigenvalues --- 0.31973 0.32815 0.33795 0.34437 0.34479 Eigenvalues --- 0.34500 0.34577 0.34810 0.34968 0.35248 Eigenvalues --- 0.35396 0.35399 0.35423 0.35486 0.35530 Eigenvalues --- 0.35552 0.35613 0.35703 0.36006 0.36052 Eigenvalues --- 0.36495 0.41088 0.41616 0.42334 0.42419 Eigenvalues --- 0.42824 0.44083 0.44766 0.45399 0.46290 Eigenvalues --- 0.46636 0.46993 0.47325 0.47454 0.47585 Eigenvalues --- 0.47875 0.48630 0.49570 0.50009 0.51966 Eigenvalues --- 0.53087 0.54101 0.55767 0.56507 0.61813 Eigenvalues --- 0.63751 0.66614 1.26088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.62809222D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.77325164D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50195 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.556910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717569 2.571032 2 9 0 -3.569016 -1.119674 1.742130 3 9 0 -7.011757 -1.113235 -1.426479 4 8 0 -0.871377 0.273040 -1.265568 5 7 0 -2.120310 2.042581 0.712791 6 7 0 1.547392 -1.021887 0.237517 7 7 0 -1.811936 2.737038 -0.404638 8 7 0 -3.472979 3.764860 0.721276 9 7 0 8.646037 0.961620 -1.665518 10 6 0 -1.558779 -0.215599 -0.141363 11 6 0 -0.888449 -1.567476 0.262998 12 6 0 -1.430061 0.804261 1.015032 13 6 0 -3.037044 -0.461445 -0.474260 14 6 0 -0.806250 -2.524857 -0.929112 15 6 0 0.476065 -1.387626 0.873745 16 6 0 -3.968786 -0.897406 0.469197 17 6 0 -3.518178 -0.259393 -1.770195 18 6 0 2.649620 -0.972652 1.061988 19 6 0 -5.304881 -1.123473 0.181545 20 6 0 -4.850667 -0.472865 -2.110408 21 6 0 -3.111882 2.667161 1.367482 22 6 0 2.402365 -1.318582 2.368224 23 6 0 -5.723351 -0.901792 -1.122312 24 6 0 3.944630 -0.566129 0.496871 25 6 0 -2.653370 3.757811 -0.355701 26 6 0 5.123527 -0.588526 1.258125 27 6 0 4.012520 -0.142260 -0.838886 28 6 0 6.332666 -0.196630 0.707981 29 6 0 5.216820 0.251359 -1.400552 30 6 0 6.386782 0.227301 -0.628458 31 6 0 7.632051 0.631971 -1.200390 32 1 0 -1.531298 -2.011223 1.029346 33 1 0 -0.370836 1.027304 1.166586 34 1 0 -1.849739 0.411562 1.941037 35 1 0 -0.150378 -2.115462 -1.698754 36 1 0 -1.797048 -2.689012 -1.360399 37 1 0 -0.407164 -3.490139 -0.606766 38 1 0 -1.063168 1.229289 -1.327866 39 1 0 -2.812924 0.067690 -2.525801 40 1 0 -5.990692 -1.460163 0.949730 41 1 0 -5.210866 -0.312643 -3.120334 42 1 0 -3.526538 2.297258 2.294911 43 1 0 3.085492 -1.357008 3.204655 44 1 0 -2.666566 4.519240 -1.123534 45 1 0 5.103912 -0.920291 2.290925 46 1 0 3.102723 -0.125470 -1.428249 47 1 0 7.237934 -0.218824 1.305226 48 1 0 5.257985 0.578782 -2.434029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751017 4.678951 0.000000 4 O 4.616148 4.273542 6.296977 0.000000 5 N 5.082009 3.627416 6.201766 2.933430 0.000000 6 N 2.562443 5.333953 8.719877 3.128345 4.803008 7 N 5.937877 4.750808 6.550336 2.774372 1.351300 8 N 7.162877 4.990996 6.397782 4.786303 2.189984 9 N 9.353280 12.851124 15.796476 9.550669 11.078766 10 C 3.865297 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368325 2.392552 3.840873 12 C 3.678404 2.967377 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419866 2.918842 14 C 3.914417 4.091815 6.383444 2.818807 5.028329 15 C 1.750525 4.145911 7.837971 3.024908 4.305043 16 C 5.229848 1.352618 3.591635 3.738087 3.481339 17 C 6.259748 3.616503 3.612793 2.746578 3.663105 18 C 2.538324 6.257447 9.977696 4.400759 5.653830 19 C 6.535784 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663986 21 C 5.965199 3.832682 6.107916 4.205310 1.342362 22 C 1.712523 6.007408 10.152223 5.143451 5.873029 23 C 7.496821 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636227 11.137369 5.196568 6.605716 25 C 7.079841 5.387872 6.623383 4.018331 2.089938 26 C 4.704441 8.722195 12.439756 6.561264 7.726143 27 C 4.975673 8.068251 11.082542 4.920059 6.692745 28 C 6.079266 9.998239 13.545098 7.484231 8.744535 29 C 6.293514 9.431177 12.304506 6.089732 7.842715 30 C 6.767550 10.322401 13.489059 7.286211 8.801409 31 C 8.192396 11.712839 14.749169 8.511250 10.037860 32 H 2.768474 2.335640 6.072305 3.304540 4.108585 33 H 3.280494 3.894756 7.443637 2.595155 2.073012 34 H 3.418396 2.310879 6.349141 3.355398 2.059617 35 H 4.381658 4.951602 6.939532 2.532278 5.194757 36 H 4.783729 3.902356 5.447992 3.104773 5.175962 37 H 3.818110 4.597143 7.066983 3.848510 5.940294 38 H 5.212547 4.606710 6.393970 0.977280 2.437883 39 H 6.469524 4.494079 4.498143 2.323781 3.855954 40 H 6.937091 2.570670 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755454 5.458155 42 H 5.871833 3.461618 6.134082 4.881020 2.132005 43 H 2.447239 6.817462 11.111312 6.188438 6.698281 44 H 8.013500 6.389351 7.120199 4.612276 3.131186 45 H 4.435787 8.692561 12.674610 7.055265 7.966085 46 H 4.905846 7.453311 10.162597 3.997342 6.046865 47 H 6.778646 10.853230 14.536708 8.521258 9.645811 48 H 7.116989 9.911661 12.426771 6.247228 8.153798 6 7 8 9 10 6 N 0.000000 7 N 5.082024 0.000000 8 N 6.953496 2.254588 0.000000 9 N 7.612267 10.682281 12.665919 0.000000 10 C 3.231400 2.975142 4.500263 10.384949 0.000000 11 C 2.496324 4.452798 5.943368 10.050966 1.562185 12 C 3.578348 2.428357 3.609010 10.427745 1.547233 13 C 4.673091 3.425790 4.413729 11.829565 1.535099 14 C 3.026478 5.382752 7.028213 10.101661 2.553335 15 C 1.298573 4.886928 6.493559 8.872162 2.558258 16 C 5.522444 4.315643 4.695327 12.928524 2.577940 17 C 5.502028 3.708721 4.733295 12.225791 2.548383 18 C 1.377346 5.984836 7.748956 6.865691 4.442049 19 C 6.853254 5.239067 5.248140 14.226291 3.868046 20 C 6.837349 4.737829 5.279657 13.580011 3.844457 21 C 6.049358 2.198897 1.323978 12.261999 3.605419 22 C 2.314934 6.472801 7.941882 7.775206 4.817184 23 C 7.397788 5.390298 5.499148 14.499886 4.333218 24 C 2.453921 6.697886 8.592366 5.395663 5.551371 25 C 6.390917 1.323776 1.353400 11.713705 4.126992 26 C 3.744086 7.869231 9.650911 4.833086 6.837459 27 C 2.830061 6.511775 8.586757 4.834393 5.615273 28 C 4.878650 8.728050 10.575644 3.510944 7.937043 29 C 4.215345 7.521560 9.610383 3.512009 6.907413 30 C 5.072483 8.577170 10.561771 2.592094 7.972789 31 C 6.467295 9.708420 11.697415 1.163263 9.290387 32 H 3.329281 4.968003 6.101489 10.939755 2.143730 33 H 2.956679 2.732893 4.161227 9.451408 2.160266 34 H 4.061681 3.303249 3.920119 11.111756 2.194169 35 H 2.797762 5.289827 7.174567 9.319145 2.831703 36 H 4.064225 5.509603 6.985312 11.066989 2.767778 37 H 3.259658 6.386860 7.987361 10.143942 3.502203 38 H 3.785927 1.919977 4.054047 9.718761 1.934198 39 H 5.275932 3.553411 4.964701 11.525926 2.708999 40 H 7.584328 6.075591 5.804475 15.064474 4.730885 41 H 7.579725 5.313030 5.865514 13.991211 4.713961 42 H 6.402684 3.228131 2.152452 12.870141 4.015216 43 H 3.358864 7.333008 8.684138 7.746888 5.836772 44 H 7.093236 2.103200 2.150051 11.871200 4.960903 45 H 4.107997 8.274724 9.898359 5.633975 7.127697 46 H 2.448958 5.778893 7.936938 5.653883 4.836714 47 H 5.845270 9.672689 11.442658 3.493067 8.914864 48 H 4.844358 7.665526 9.815131 3.495149 7.235720 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072622 0.000000 15 C 1.505741 2.908204 3.875160 2.487553 0.000000 16 C 3.159112 3.104630 1.395820 3.821714 4.490064 17 C 3.572175 3.639929 1.397055 3.632397 4.921109 18 C 3.675613 4.450103 5.912659 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840983 5.828229 20 C 4.746620 4.806243 2.442609 4.686517 6.173818 21 C 4.908736 2.534391 3.631225 6.127588 5.436767 22 C 3.914509 4.585312 6.196901 4.756336 2.439030 23 C 5.073313 5.090304 2.798235 5.181656 6.530930 24 C 4.941259 5.570795 7.049669 5.333001 3.584387 25 C 5.644149 3.478340 4.238324 6.573627 6.146578 26 C 6.171910 6.704361 8.343394 6.610267 4.731301 27 C 5.221579 5.827058 7.066200 5.376379 4.121960 28 C 7.363540 7.833006 9.447713 7.685364 5.978772 29 C 6.584062 7.093784 8.336210 6.648835 5.507582 30 C 7.546185 8.008557 9.450220 7.707430 6.308817 31 C 8.920650 9.330577 10.749532 9.013550 7.719388 32 H 1.094284 2.817340 2.632473 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147214 2.575827 34 H 2.767036 1.089875 2.829398 4.236647 3.128187 35 H 2.166450 4.186526 3.545137 1.090927 2.745892 36 H 2.172283 4.240319 2.699053 1.092994 3.442680 37 H 2.164430 4.703022 4.013330 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783996 3.750276 39 H 3.762283 3.871994 2.130501 3.646567 4.948970 40 H 5.149369 5.092272 3.427713 5.616232 6.467610 41 H 5.630704 5.713424 3.427732 5.394069 7.032029 42 H 5.101408 2.874430 3.939335 6.406801 5.623071 43 H 4.948722 5.464042 7.198743 5.796340 3.499027 44 H 6.490939 4.461332 5.036471 7.288202 6.982573 45 H 6.359224 6.877121 8.609992 6.919052 4.862486 46 H 4.568276 5.232605 6.222517 4.613704 3.713697 47 H 8.303204 8.732987 10.430754 8.661348 6.875692 48 H 7.046917 7.528401 8.586634 6.976554 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645325 6.824348 0.000000 19 C 1.385280 2.783564 8.004499 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309850 6.821764 4.537025 4.997885 22 C 6.661475 7.300769 1.373701 8.013818 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920394 7.805586 1.470261 9.271651 9.174086 25 C 4.907324 4.345873 7.246297 5.580868 5.079935 26 C 9.131701 9.162866 2.511222 10.497470 10.528292 27 C 8.122965 7.588971 2.482009 9.424331 8.960031 28 C 10.328020 10.157973 3.780523 11.686259 11.536315 29 C 9.444098 8.757723 3.762024 10.728438 10.118434 30 C 10.474139 9.982418 4.273626 11.797274 11.356350 31 C 11.819726 11.200305 5.702437 13.128425 12.564516 32 H 2.737828 3.854093 4.308105 3.968223 4.821080 33 H 4.139578 4.492887 3.624074 5.471832 5.749616 34 H 2.893107 4.123968 4.788842 4.170149 5.118787 35 H 4.556743 3.846060 4.094838 5.575703 4.996029 36 H 3.357636 3.005540 5.346654 4.139250 3.846870 37 H 4.534877 4.633541 4.297256 5.496378 5.577599 38 H 4.024287 2.904979 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617697 3.867615 2.148756 40 H 2.153070 3.866932 8.654782 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706035 4.802252 7.096290 4.396615 5.369706 43 H 7.580026 8.340405 2.220076 8.921440 9.592405 44 H 5.794189 4.896810 7.949793 6.364287 5.537629 45 H 9.253813 9.553530 2.745283 10.622323 10.893373 46 H 7.362229 6.631078 2.669138 8.618309 7.990146 47 H 11.258330 11.187217 4.656184 12.625500 12.564449 48 H 9.784741 8.841056 4.629541 11.014220 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075063 8.853521 0.000000 24 C 7.810664 2.539040 9.808378 0.000000 25 C 2.090242 7.664854 5.632440 7.934540 0.000000 26 C 8.856264 3.028204 11.109427 1.403498 9.054015 27 C 7.969818 3.776491 9.769566 1.403040 7.738094 28 C 9.891194 4.411626 12.214531 2.425657 9.875113 29 C 9.103043 4.958785 11.004296 2.426308 8.679102 30 C 10.008062 5.219716 12.172678 2.803570 9.708926 31 C 11.232456 6.624898 13.443411 4.232401 10.783055 32 H 4.949733 4.212606 4.840845 5.688375 6.038142 33 H 3.200441 3.825932 6.132690 4.648740 3.870787 34 H 2.647583 4.610453 5.110173 6.051132 4.137416 35 H 6.406699 4.867425 5.732653 4.897988 6.524117 36 H 6.152943 5.780639 4.320498 6.397105 6.580596 37 H 7.008958 4.632459 5.935249 5.357794 7.592184 38 H 3.678261 5.671212 5.128457 5.624165 3.141222 39 H 4.690872 7.285085 3.373465 7.429858 4.283899 40 H 5.049442 8.513259 2.162546 9.985739 6.330018 41 H 5.781476 9.439145 2.145188 9.847412 5.545501 42 H 1.081154 6.944895 5.170815 8.200627 3.149823 43 H 7.614236 1.080628 9.824744 2.948847 8.471839 44 H 3.135867 8.483313 6.223466 8.496741 1.081442 45 H 9.012315 2.731843 11.352540 2.165178 9.437409 46 H 7.364524 4.040696 8.865431 2.146876 7.025869 47 H 10.744835 5.071702 13.204329 3.408799 10.789356 48 H 9.426955 5.900525 11.158067 3.409678 8.775831 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427286 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453217 1.428831 32 H 6.809045 6.141436 8.077001 7.520690 8.393766 33 H 5.727766 4.960202 6.829734 6.197918 7.037584 34 H 7.077640 6.511587 8.297112 7.818449 8.629979 35 H 6.236084 4.686429 7.176639 5.873464 7.026275 36 H 7.691753 6.364669 8.751138 7.605376 8.718698 37 H 6.518107 5.549395 7.615843 6.801331 7.744517 38 H 6.947445 5.280422 7.802325 6.356090 7.549497 39 H 8.816800 7.033949 9.704072 8.110284 9.394678 40 H 11.152610 10.246963 12.390323 11.578491 12.591270 41 H 11.227051 9.502888 12.162342 10.583590 11.874612 42 H 9.177489 8.521111 10.292800 9.710225 10.540623 43 H 2.921152 4.322640 4.257228 5.323282 5.301066 44 H 9.614942 8.149895 10.323761 8.968798 10.031398 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398406 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794140 0.000000 33 H 8.354943 3.255481 0.000000 34 H 9.991071 2.608155 1.779345 0.000000 35 H 8.268190 3.059467 4.258609 4.745709 0.000000 36 H 9.998122 2.498180 4.714949 4.529439 1.776223 37 H 9.053903 2.475426 4.853183 4.878073 1.774293 38 H 8.716644 4.034416 2.596616 3.460217 3.486847 39 H 10.543843 4.313179 4.529721 4.582424 3.541088 40 H 13.949164 4.494018 6.149577 4.651186 6.446173 41 H 13.019946 5.800365 6.602957 6.118752 5.556940 42 H 11.811200 4.913822 3.583903 2.548084 6.842508 43 H 6.635635 5.145359 4.667427 5.392688 5.923642 44 H 11.008101 6.969267 4.765359 5.189588 7.119084 45 H 4.581515 6.841617 5.918625 7.088690 6.704740 46 H 4.597875 5.574046 4.486387 6.013931 3.823075 47 H 2.675311 8.954789 7.711384 9.131673 8.198066 48 H 2.675983 8.049687 6.696957 8.347989 6.086869 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986568 4.819059 0.000000 39 H 3.160628 4.704096 2.417851 0.000000 40 H 4.943017 6.141601 6.058142 4.950946 0.000000 41 H 4.516486 6.284111 4.774295 2.499650 4.300041 42 H 6.419916 7.186390 4.509243 5.359057 4.690392 43 H 6.815655 5.592479 6.666638 8.346209 9.352670 44 H 7.264370 8.337992 3.665572 4.669483 7.148531 45 H 8.005235 6.735925 7.466540 9.319509 11.188409 46 H 5.530290 4.931038 4.381791 6.019701 9.493491 47 H 9.738495 8.532569 8.828278 10.760046 13.291495 48 H 7.848864 7.210335 6.450096 8.087596 11.922242 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.484548 7.609221 0.000000 44 H 5.814445 4.166836 9.292453 0.000000 45 H 11.663859 9.210717 2.258239 10.081040 0.000000 46 H 8.486103 7.979890 4.793827 7.412886 4.297529 47 H 13.212381 11.098830 4.705961 11.244877 2.453102 48 H 10.529126 10.123433 6.345216 8.946682 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624904 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1692811700 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2262 2117. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 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 0.000000629 -0.000002784 -0.000002101 2 9 0.000000368 -0.000002054 -0.000000422 3 9 -0.000000188 0.000001379 0.000000301 4 8 -0.000000221 0.000001366 0.000000546 5 7 0.000000259 -0.000000819 0.000002439 6 7 0.000000124 -0.000000208 -0.000001458 7 7 -0.000000339 0.000000463 0.000003725 8 7 -0.000000128 -0.000000693 0.000004840 9 7 -0.000000319 0.000002058 -0.000000618 10 6 0.000000022 0.000000168 0.000000203 11 6 0.000000151 -0.000000390 -0.000001477 12 6 0.000000145 -0.000001081 0.000001300 13 6 -0.000000033 0.000000430 0.000000058 14 6 -0.000000117 0.000000912 -0.000002585 15 6 -0.000000023 -0.000001036 -0.000001342 16 6 0.000000094 -0.000000694 0.000000079 17 6 -0.000000397 0.000001871 0.000000458 18 6 0.000000358 -0.000001169 -0.000001210 19 6 0.000000054 -0.000000379 -0.000000060 20 6 -0.000000417 0.000002176 0.000000600 21 6 0.000000299 -0.000001790 0.000003797 22 6 0.000000500 -0.000002572 -0.000001888 23 6 -0.000000252 0.000001084 0.000000119 24 6 0.000000125 -0.000000465 -0.000001305 25 6 0.000000073 0.000000072 0.000004789 26 6 0.000000341 -0.000001239 -0.000001621 27 6 -0.000000110 0.000001032 -0.000000944 28 6 0.000000113 -0.000000585 -0.000001538 29 6 -0.000000083 0.000001654 -0.000000558 30 6 -0.000000045 0.000000881 -0.000001031 31 6 -0.000000587 0.000001398 -0.000000554 32 1 0.000000282 -0.000001191 -0.000001799 33 1 0.000000213 -0.000001372 0.000001311 34 1 0.000000363 -0.000002255 0.000000944 35 1 -0.000000281 0.000001877 -0.000002223 36 1 -0.000000205 0.000001441 -0.000002524 37 1 -0.000000037 0.000000634 -0.000003686 38 1 -0.000000336 0.000001408 0.000001677 39 1 -0.000000493 0.000002714 0.000000769 40 1 0.000000226 -0.000001247 -0.000000303 41 1 -0.000000617 0.000003295 0.000000823 42 1 0.000000322 -0.000002671 0.000003469 43 1 0.000000641 -0.000003504 -0.000002115 44 1 -0.000000372 0.000001172 0.000005668 45 1 0.000000495 -0.000002430 -0.000001940 46 1 -0.000000318 0.000001630 -0.000000689 47 1 0.000000239 -0.000001278 -0.000001612 48 1 -0.000000520 0.000002791 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005668 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000055 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 21 30 DE= 2.96D-11 DEPred=-4.56D-12 R=-6.49D+00 Trust test=-6.49D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00208 0.00255 0.00337 0.00528 Eigenvalues --- 0.00632 0.00979 0.01328 0.01453 0.01491 Eigenvalues --- 0.01794 0.01892 0.01933 0.02050 0.02062 Eigenvalues --- 0.02125 0.02131 0.02158 0.02159 0.02172 Eigenvalues --- 0.02174 0.02189 0.02203 0.02207 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02462 Eigenvalues --- 0.02506 0.02658 0.02907 0.03885 0.04763 Eigenvalues --- 0.04873 0.04933 0.05416 0.05602 0.05626 Eigenvalues --- 0.05699 0.05882 0.06101 0.06637 0.06968 Eigenvalues --- 0.07321 0.08178 0.08617 0.09342 0.12498 Eigenvalues --- 0.14593 0.15532 0.15619 0.15957 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16024 0.16094 0.16157 0.16923 0.17361 Eigenvalues --- 0.17994 0.18747 0.19895 0.21730 0.21995 Eigenvalues --- 0.22623 0.22751 0.23344 0.23696 0.24105 Eigenvalues --- 0.24141 0.24577 0.24754 0.24913 0.25018 Eigenvalues --- 0.25081 0.25626 0.25849 0.26301 0.26943 Eigenvalues --- 0.27101 0.28217 0.29326 0.29505 0.30975 Eigenvalues --- 0.31983 0.32822 0.33699 0.34438 0.34480 Eigenvalues --- 0.34501 0.34564 0.34803 0.34973 0.35274 Eigenvalues --- 0.35399 0.35407 0.35426 0.35484 0.35530 Eigenvalues --- 0.35555 0.35613 0.35718 0.35976 0.36078 Eigenvalues --- 0.36427 0.41104 0.41647 0.42338 0.42644 Eigenvalues --- 0.42829 0.44096 0.44742 0.45462 0.46283 Eigenvalues --- 0.46615 0.46876 0.47338 0.47456 0.47583 Eigenvalues --- 0.47890 0.48629 0.49344 0.50004 0.51821 Eigenvalues --- 0.53071 0.54095 0.55800 0.56523 0.61595 Eigenvalues --- 0.63761 0.66644 1.26139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.33932677D-12. 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=T Rises=F RFO-DIIS coefs: 0.23453 0.76547 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 0.00000 0.00000 2.50195 R14 2.55755 0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 -0.00000 0.00000 0.00000 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D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.466826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717574 2.571028 2 9 0 -3.569016 -1.119680 1.742127 3 9 0 -7.011756 -1.113232 -1.426482 4 8 0 -0.871377 0.273046 -1.265567 5 7 0 -2.120312 2.042580 0.712798 6 7 0 1.547392 -1.021886 0.237515 7 7 0 -1.811939 2.737040 -0.404629 8 7 0 -3.472981 3.764859 0.721290 9 7 0 8.646040 0.961612 -1.665521 10 6 0 -1.558780 -0.215598 -0.141363 11 6 0 -0.888448 -1.567475 0.262994 12 6 0 -1.430062 0.804259 1.015035 13 6 0 -3.037045 -0.461444 -0.474261 14 6 0 -0.806249 -2.524853 -0.929119 15 6 0 0.476066 -1.387627 0.873741 16 6 0 -3.968785 -0.897408 0.469195 17 6 0 -3.518179 -0.259387 -1.770195 18 6 0 2.649620 -0.972652 1.061986 19 6 0 -5.304881 -1.123475 0.181542 20 6 0 -4.850668 -0.472859 -2.110409 21 6 0 -3.111883 2.667158 1.367492 22 6 0 2.402365 -1.318586 2.368221 23 6 0 -5.723351 -0.901789 -1.122314 24 6 0 3.944630 -0.566129 0.496871 25 6 0 -2.653373 3.757813 -0.355688 26 6 0 5.123521 -0.588494 1.258134 27 6 0 4.012527 -0.142292 -0.838896 28 6 0 6.332661 -0.196601 0.707989 29 6 0 5.216828 0.251324 -1.400563 30 6 0 6.386784 0.227297 -0.628460 31 6 0 7.632054 0.631964 -1.200392 32 1 0 -1.531297 -2.011225 1.029341 33 1 0 -0.370837 1.027302 1.166590 34 1 0 -1.849740 0.411557 1.941038 35 1 0 -0.150377 -2.115456 -1.698759 36 1 0 -1.797047 -2.689006 -1.360407 37 1 0 -0.407164 -3.490136 -0.606775 38 1 0 -1.063170 1.229294 -1.327863 39 1 0 -2.812924 0.067699 -2.525800 40 1 0 -5.990691 -1.460167 0.949726 41 1 0 -5.210866 -0.312634 -3.120335 42 1 0 -3.526538 2.297252 2.294921 43 1 0 3.085492 -1.357018 3.204652 44 1 0 -2.666570 4.519244 -1.123519 45 1 0 5.103902 -0.920230 2.290943 46 1 0 3.102734 -0.125526 -1.428267 47 1 0 7.237925 -0.218770 1.305242 48 1 0 5.257998 0.578722 -2.434048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751017 4.678951 0.000000 4 O 4.616148 4.273542 6.296977 0.000000 5 N 5.082008 3.627416 6.201765 2.933430 0.000000 6 N 2.562442 5.333953 8.719877 3.128346 4.803009 7 N 5.937877 4.750807 6.550335 2.774372 1.351300 8 N 7.162876 4.990996 6.397783 4.786304 2.189984 9 N 9.353281 12.851125 15.796477 9.550670 11.078773 10 C 3.865297 2.899301 5.673820 1.405393 2.478764 11 C 2.834074 3.094156 6.368325 2.392552 3.840873 12 C 3.678403 2.967377 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918842 14 C 3.914417 4.091815 6.383445 2.818807 5.028329 15 C 1.750525 4.145911 7.837971 3.024909 4.305043 16 C 5.229847 1.352618 3.591635 3.738087 3.481339 17 C 6.259748 3.616503 3.612793 2.746578 3.663104 18 C 2.538324 6.257447 9.977697 4.400759 5.653831 19 C 6.535784 2.334237 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663986 21 C 5.965198 3.832683 6.107917 4.205310 1.342362 22 C 1.712523 6.007408 10.152223 5.143451 5.873029 23 C 7.496821 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636227 11.137370 5.196568 6.605718 25 C 7.079840 5.387872 6.623382 4.018332 2.089938 26 C 4.704441 8.722191 12.439754 6.561259 7.726129 27 C 4.975674 8.068256 11.082545 4.920068 6.692767 28 C 6.079266 9.998236 13.545097 7.484227 8.744524 29 C 6.293515 9.431183 12.304509 6.089740 7.842736 30 C 6.767551 10.322402 13.489060 7.286213 8.801415 31 C 8.192396 11.712841 14.749169 8.511252 10.037867 32 H 2.768473 2.335640 6.072305 3.304540 4.108585 33 H 3.280493 3.894756 7.443636 2.595155 2.073012 34 H 3.418395 2.310878 6.349140 3.355398 2.059616 35 H 4.381657 4.951602 6.939533 2.532279 5.194758 36 H 4.783729 3.902355 5.447993 3.104772 5.175962 37 H 3.818110 4.597142 7.066982 3.848511 5.940294 38 H 5.212548 4.606710 6.393969 0.977280 2.437884 39 H 6.469524 4.494079 4.498143 2.323781 3.855954 40 H 6.937090 2.570670 2.609464 5.841141 5.225438 41 H 8.360012 5.195241 2.598711 4.755455 5.458155 42 H 5.871831 3.461620 6.134084 4.881021 2.132005 43 H 2.447239 6.817462 11.111312 6.188439 6.698283 44 H 8.013500 6.389350 7.120198 4.612277 3.131186 45 H 4.435787 8.692554 12.674608 7.055256 7.966056 46 H 4.905846 7.453321 10.162602 3.997360 6.046904 47 H 6.778647 10.853224 14.536705 8.521251 9.645791 48 H 7.116989 9.911669 12.426776 6.247241 8.153832 6 7 8 9 10 6 N 0.000000 7 N 5.082025 0.000000 8 N 6.953496 2.254588 0.000000 9 N 7.612266 10.682289 12.665928 0.000000 10 C 3.231401 2.975142 4.500263 10.384951 0.000000 11 C 2.496325 4.452798 5.943369 10.050965 1.562185 12 C 3.578348 2.428357 3.609010 10.427750 1.547233 13 C 4.673091 3.425789 4.413730 11.829566 1.535099 14 C 3.026479 5.382752 7.028213 10.101657 2.553335 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522444 4.315642 4.695327 12.928526 2.577940 17 C 5.502028 3.708720 4.733296 12.225792 2.548383 18 C 1.377346 5.984837 7.748956 6.865691 4.442050 19 C 6.853254 5.239066 5.248141 14.226292 3.868046 20 C 6.837350 4.737827 5.279658 13.580012 3.844457 21 C 6.049358 2.198897 1.323978 12.262006 3.605420 22 C 2.314934 6.472801 7.941882 7.775207 4.817184 23 C 7.397788 5.390297 5.499149 14.499887 4.333219 24 C 2.453921 6.697889 8.592367 5.395663 5.551372 25 C 6.390918 1.323776 1.353399 11.713715 4.126992 26 C 3.744087 7.869216 9.650893 4.833086 6.837455 27 C 2.830059 6.511800 8.586783 4.834393 5.615281 28 C 4.878651 8.728039 10.575630 3.510944 7.937039 29 C 4.215343 7.521584 9.610409 3.512009 6.907420 30 C 5.072483 8.577177 10.561777 2.592094 7.972791 31 C 6.467295 9.708428 11.697423 1.163263 9.290388 32 H 3.329281 4.968002 6.101489 10.939754 2.143730 33 H 2.956679 2.732894 4.161227 9.451414 2.160266 34 H 4.061682 3.303249 3.920119 11.111761 2.194168 35 H 2.797762 5.289828 7.174569 9.319141 2.831703 36 H 4.064225 5.509602 6.985312 11.066985 2.767777 37 H 3.259659 6.386860 7.987362 10.143939 3.502204 38 H 3.785928 1.919978 4.054048 9.718766 1.934198 39 H 5.275932 3.553410 4.964702 11.525927 2.708999 40 H 7.584329 6.075590 5.804476 15.064475 4.730885 41 H 7.579726 5.313029 5.865515 13.991212 4.713961 42 H 6.402684 3.228132 2.152452 12.870147 4.015217 43 H 3.358864 7.333011 8.684140 7.746890 5.836773 44 H 7.093237 2.103200 2.150051 11.871211 4.960903 45 H 4.108000 8.274696 9.898323 5.633975 7.127689 46 H 2.448955 5.778939 7.936984 5.653883 4.836729 47 H 5.845271 9.672668 11.442631 3.493067 8.914858 48 H 4.844356 7.665565 9.815173 3.495149 7.235731 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072622 0.000000 15 C 1.505741 2.908204 3.875160 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821714 4.490064 17 C 3.572175 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450103 5.912660 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840983 5.828229 20 C 4.746621 4.806243 2.442609 4.686518 6.173819 21 C 4.908737 2.534391 3.631226 6.127589 5.436767 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181656 6.530930 24 C 4.941259 5.570796 7.049669 5.333001 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704350 8.343391 6.610275 4.731302 27 C 5.221577 5.827074 7.066206 5.376368 4.121959 28 C 7.363541 7.832998 9.447711 7.685370 5.978773 29 C 6.584060 7.093800 8.336215 6.648825 5.507581 30 C 7.546184 8.008560 9.450221 7.707428 6.308817 31 C 8.920649 9.330581 10.749533 9.013547 7.719387 32 H 1.094284 2.817339 2.632473 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147214 2.575827 34 H 2.767035 1.089875 2.829398 4.236647 3.128187 35 H 2.166450 4.186527 3.545138 1.090927 2.745892 36 H 2.172283 4.240319 2.699053 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735582 3.783996 3.750277 39 H 3.762283 3.871994 2.130501 3.646568 4.948970 40 H 5.149369 5.092272 3.427713 5.616232 6.467610 41 H 5.630705 5.713423 3.427732 5.394070 7.032030 42 H 5.101409 2.874431 3.939337 6.406802 5.623071 43 H 4.948722 5.464044 7.198744 5.796339 3.499027 44 H 6.490939 4.461332 5.036471 7.288202 6.982573 45 H 6.359227 6.877099 8.609986 6.919068 4.862488 46 H 4.568273 5.232635 6.222528 4.613683 3.713695 47 H 8.303206 8.732972 10.430749 8.661358 6.875694 48 H 7.046914 7.528425 8.586643 6.976538 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645326 6.824349 0.000000 19 C 1.385280 2.783564 8.004499 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774566 4.309852 6.821763 4.537026 4.997886 22 C 6.661475 7.300769 1.373701 8.013817 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920395 7.805587 1.470261 9.271651 9.174087 25 C 4.907323 4.345873 7.246297 5.580867 5.079934 26 C 9.131697 9.162864 2.511223 10.497467 10.528290 27 C 8.122970 7.588976 2.482009 9.424335 8.960035 28 C 10.328018 10.157971 3.780524 11.686257 11.536313 29 C 9.444102 8.757727 3.762024 10.728442 10.118438 30 C 10.474141 9.982420 4.273626 11.797275 11.356351 31 C 11.819728 11.200306 5.702437 13.128426 12.564517 32 H 2.737828 3.854094 4.308105 3.968223 4.821080 33 H 4.139577 4.492887 3.624074 5.471832 5.749616 34 H 2.893106 4.123967 4.788842 4.170149 5.118787 35 H 4.556744 3.846061 4.094838 5.575704 4.996030 36 H 3.357636 3.005540 5.346654 4.139250 3.846870 37 H 4.534876 4.633541 4.297257 5.496377 5.577599 38 H 4.024286 2.904978 4.934040 5.079954 4.225499 39 H 3.352229 1.084116 6.617698 3.867615 2.148756 40 H 2.153070 3.866932 8.654782 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706037 4.802254 7.096290 4.396617 5.369708 43 H 7.580026 8.340406 2.220076 8.921440 9.592405 44 H 5.794188 4.896809 7.949794 6.364287 5.537628 45 H 9.253807 9.553525 2.745284 10.622318 10.893370 46 H 7.362238 6.631087 2.669138 8.618316 7.990154 47 H 11.258325 11.187213 4.656185 12.625496 12.564446 48 H 9.784749 8.841063 4.629541 11.014226 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075065 8.853521 0.000000 24 C 7.810666 2.539041 9.808379 0.000000 25 C 2.090242 7.664854 5.632440 7.934543 0.000000 26 C 8.856247 3.028204 11.109426 1.403498 9.053999 27 C 7.969841 3.776492 9.769569 1.403040 7.738122 28 C 9.891181 4.411626 12.214529 2.425657 9.875100 29 C 9.103065 4.958786 11.004300 2.426308 8.679129 30 C 10.008067 5.219717 12.172679 2.803571 9.708933 31 C 11.232462 6.624899 13.443412 4.232401 10.783063 32 H 4.949733 4.212606 4.840845 5.688375 6.038142 33 H 3.200441 3.825932 6.132690 4.648742 3.870787 34 H 2.647583 4.610453 5.110173 6.051134 4.137416 35 H 6.406700 4.867425 5.732654 4.897988 6.524118 36 H 6.152944 5.780639 4.320498 6.397104 6.580595 37 H 7.008959 4.632460 5.935249 5.357794 7.592185 38 H 3.678262 5.671213 5.128455 5.624167 3.141222 39 H 4.690873 7.285085 3.373465 7.429859 4.283899 40 H 5.049443 8.513259 2.162546 9.985740 6.330017 41 H 5.781477 9.439146 2.145188 9.847413 5.545501 42 H 1.081154 6.944894 5.170817 8.200628 3.149823 43 H 7.614237 1.080627 9.824744 2.948848 8.471841 44 H 3.135867 8.483314 6.223465 8.496744 1.081442 45 H 9.012283 2.731842 11.352537 2.165178 9.437376 46 H 7.364565 4.040697 8.865437 2.146876 7.025917 47 H 10.744811 5.071702 13.204326 3.408799 10.789331 48 H 9.426991 5.900526 11.158073 3.409678 8.775875 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453217 1.428831 32 H 6.809047 6.141434 8.077002 7.520688 8.393765 33 H 5.727752 4.960222 6.829724 6.197936 7.037588 34 H 7.077629 6.511602 8.297105 7.818463 8.629983 35 H 6.236091 4.686417 7.176644 5.873453 7.026272 36 H 7.691760 6.364658 8.751143 7.605366 8.718696 37 H 6.518120 5.549379 7.615853 6.801316 7.744514 38 H 6.947437 5.280439 7.802319 6.356106 7.549502 39 H 8.816797 7.033955 9.704070 8.110289 9.394679 40 H 11.152608 10.246967 12.390321 11.578495 12.591271 41 H 11.227050 9.502892 12.162341 10.583594 11.874614 42 H 9.177472 8.521132 10.292787 9.710246 10.540627 43 H 2.921151 4.322642 4.257228 5.323285 5.301068 44 H 9.614925 8.149924 10.323748 8.968827 10.031406 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354948 3.255480 0.000000 34 H 9.991075 2.608154 1.779345 0.000000 35 H 8.268186 3.059467 4.258609 4.745709 0.000000 36 H 9.998119 2.498180 4.714948 4.529438 1.776223 37 H 9.053900 2.475425 4.853183 4.878072 1.774293 38 H 8.716649 4.034416 2.596617 3.460217 3.486848 39 H 10.543845 4.313179 4.529721 4.582424 3.541090 40 H 13.949165 4.494018 6.149577 4.651185 6.446174 41 H 13.019947 5.800366 6.602957 6.118751 5.556941 42 H 11.811205 4.913823 3.583903 2.548084 6.842510 43 H 6.635637 5.145358 4.667428 5.392689 5.923640 44 H 11.008111 6.969266 4.765360 5.189588 7.119085 45 H 4.581515 6.841622 5.918599 7.088670 6.704755 46 H 4.597875 5.574042 4.486423 6.013957 3.823050 47 H 2.675311 8.954791 7.711367 9.131660 8.198075 48 H 2.675983 8.049684 6.696984 8.348010 6.086851 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986567 4.819059 0.000000 39 H 3.160628 4.704097 2.417850 0.000000 40 H 4.943017 6.141600 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419917 7.186390 4.509244 5.359058 4.690394 43 H 6.815655 5.592478 6.666640 8.346209 9.352670 44 H 7.264369 8.337992 3.665572 4.669483 7.148530 45 H 8.005250 6.735951 7.466525 9.319504 11.188405 46 H 5.530271 4.931007 4.381823 6.019711 9.493498 47 H 9.738505 8.532586 8.828267 10.760042 13.291492 48 H 7.848848 7.210311 6.450120 8.087604 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.484548 7.609221 0.000000 44 H 5.814444 4.166836 9.292456 0.000000 45 H 11.663856 9.210685 2.258235 10.081006 0.000000 46 H 8.486109 7.979927 4.793830 7.412937 4.297529 47 H 13.212378 11.098806 4.705960 11.244851 2.453101 48 H 10.529131 10.123466 6.345219 8.946730 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1691079336 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1312 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 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 0.000000577 -0.000002839 -0.000001940 2 9 0.000000366 -0.000002052 -0.000000432 3 9 -0.000000242 0.000001375 0.000000274 4 8 -0.000000268 0.000001368 0.000000590 5 7 0.000000159 -0.000000860 0.000002697 6 7 0.000000032 -0.000000283 -0.000001330 7 7 -0.000000202 0.000000418 0.000003566 8 7 0.000000016 -0.000000852 0.000004912 9 7 -0.000000276 0.000002071 -0.000000619 10 6 -0.000000025 0.000000127 0.000000154 11 6 0.000000152 -0.000000390 -0.000001449 12 6 0.000000172 -0.000001168 0.000001272 13 6 -0.000000055 0.000000418 0.000000222 14 6 -0.000000121 0.000000993 -0.000002534 15 6 0.000000174 -0.000000948 -0.000001589 16 6 0.000000152 -0.000000651 -0.000000065 17 6 -0.000000369 0.000001858 0.000000487 18 6 0.000000299 -0.000001122 -0.000001470 19 6 0.000000040 -0.000000373 -0.000000090 20 6 -0.000000386 0.000002195 0.000000545 21 6 0.000000202 -0.000001649 0.000003694 22 6 0.000000502 -0.000002575 -0.000001870 23 6 -0.000000225 0.000001057 0.000000257 24 6 0.000000090 -0.000000470 -0.000001336 25 6 -0.000000118 0.000000235 0.000004814 26 6 0.000000319 -0.000001269 -0.000001604 27 6 -0.000000104 0.000001032 -0.000000879 28 6 0.000000196 -0.000000560 -0.000001641 29 6 -0.000000076 0.000001681 -0.000000562 30 6 -0.000000022 0.000000873 -0.000000988 31 6 -0.000000692 0.000001376 -0.000000537 32 1 0.000000263 -0.000001207 -0.000001821 33 1 0.000000218 -0.000001337 0.000001311 34 1 0.000000380 -0.000002230 0.000000937 35 1 -0.000000287 0.000001855 -0.000002221 36 1 -0.000000204 0.000001432 -0.000002527 37 1 -0.000000025 0.000000633 -0.000003693 38 1 -0.000000307 0.000001402 0.000001683 39 1 -0.000000508 0.000002710 0.000000741 40 1 0.000000234 -0.000001238 -0.000000310 41 1 -0.000000616 0.000003296 0.000000812 42 1 0.000000381 -0.000002682 0.000003399 43 1 0.000000679 -0.000003501 -0.000002031 44 1 -0.000000350 0.000001147 0.000005665 45 1 0.000000489 -0.000002457 -0.000001937 46 1 -0.000000309 0.000001656 -0.000000669 47 1 0.000000224 -0.000001307 -0.000001616 48 1 -0.000000528 0.000002812 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005665 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000041 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 21 31 DE= -4.87D-11 DEPred=-8.47D-12 R= 5.75D+00 Trust test= 5.75D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00244 0.00286 0.00344 0.00522 Eigenvalues --- 0.00638 0.00978 0.01328 0.01462 0.01491 Eigenvalues --- 0.01795 0.01892 0.01926 0.02049 0.02062 Eigenvalues --- 0.02125 0.02130 0.02158 0.02161 0.02172 Eigenvalues --- 0.02174 0.02188 0.02203 0.02207 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02290 0.02462 Eigenvalues --- 0.02506 0.02662 0.02907 0.03881 0.04783 Eigenvalues --- 0.04897 0.04920 0.05407 0.05599 0.05620 Eigenvalues --- 0.05697 0.05883 0.06134 0.06654 0.06989 Eigenvalues --- 0.07339 0.08156 0.08617 0.09342 0.12460 Eigenvalues --- 0.14607 0.15412 0.15621 0.15957 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16022 0.16098 0.16155 0.16957 0.17378 Eigenvalues --- 0.17960 0.18749 0.20003 0.21731 0.21995 Eigenvalues --- 0.22606 0.22728 0.23360 0.23661 0.24118 Eigenvalues --- 0.24148 0.24577 0.24724 0.24924 0.25015 Eigenvalues --- 0.25068 0.25639 0.25840 0.26221 0.26976 Eigenvalues --- 0.27136 0.28236 0.29385 0.29563 0.30879 Eigenvalues --- 0.32007 0.32873 0.33834 0.34438 0.34481 Eigenvalues --- 0.34504 0.34578 0.34814 0.34987 0.35281 Eigenvalues --- 0.35397 0.35403 0.35417 0.35482 0.35531 Eigenvalues --- 0.35552 0.35614 0.35720 0.35986 0.36067 Eigenvalues --- 0.36433 0.41238 0.41683 0.42339 0.42534 Eigenvalues --- 0.42833 0.44196 0.44762 0.45457 0.46266 Eigenvalues --- 0.46613 0.47035 0.47326 0.47459 0.47594 Eigenvalues --- 0.47877 0.48623 0.49545 0.50061 0.51957 Eigenvalues --- 0.53113 0.54138 0.55761 0.56574 0.61796 Eigenvalues --- 0.63736 0.66693 1.26086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.90589025D-12. 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=T Rises=F RFO-DIIS coefs: 0.39927 0.60073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.224167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717538 2.571040 2 9 0 -3.569024 -1.119689 1.742121 3 9 0 -7.011744 -1.113250 -1.426510 4 8 0 -0.871374 0.273062 -1.265552 5 7 0 -2.120331 2.042583 0.712809 6 7 0 1.547397 -1.021878 0.237520 7 7 0 -1.811952 2.737050 -0.404611 8 7 0 -3.473016 3.764850 0.721294 9 7 0 8.646050 0.961565 -1.665545 10 6 0 -1.558781 -0.215589 -0.141354 11 6 0 -0.888444 -1.567464 0.263003 12 6 0 -1.430076 0.804265 1.015047 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806242 -2.524842 -0.929109 15 6 0 0.476069 -1.387609 0.873750 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518170 -0.259382 -1.770198 18 6 0 2.649625 -0.972638 1.061990 19 6 0 -5.304878 -1.123489 0.181525 20 6 0 -4.850655 -0.472860 -2.110420 21 6 0 -3.111914 2.667150 1.367496 22 6 0 2.402369 -1.318557 2.368229 23 6 0 -5.723343 -0.901800 -1.122333 24 6 0 3.944636 -0.566127 0.496869 25 6 0 -2.653395 3.757816 -0.355675 26 6 0 5.123531 -0.588507 1.258126 27 6 0 4.012530 -0.142289 -0.838898 28 6 0 6.332672 -0.196625 0.707976 29 6 0 5.216833 0.251316 -1.400570 30 6 0 6.386792 0.227275 -0.628473 31 6 0 7.632063 0.631929 -1.200411 32 1 0 -1.531292 -2.011215 1.029351 33 1 0 -0.370853 1.027314 1.166610 34 1 0 -1.849758 0.411558 1.941047 35 1 0 -0.150373 -2.115441 -1.698751 36 1 0 -1.797040 -2.689002 -1.360395 37 1 0 -0.407150 -3.490123 -0.606766 38 1 0 -1.063171 1.229309 -1.327846 39 1 0 -2.812912 0.067711 -2.525797 40 1 0 -5.990692 -1.460189 0.949703 41 1 0 -5.210849 -0.312633 -3.120348 42 1 0 -3.526577 2.297237 2.294919 43 1 0 3.085496 -1.356980 3.204660 44 1 0 -2.666591 4.519250 -1.123504 45 1 0 5.103914 -0.920247 2.290934 46 1 0 3.102735 -0.125513 -1.428264 47 1 0 7.237939 -0.218806 1.305223 48 1 0 5.258001 0.578715 -2.434055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081997 3.627417 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128345 4.803025 7 N 5.937863 4.750810 6.550338 2.774373 1.351300 8 N 7.162866 4.990995 6.397775 4.786302 2.189984 9 N 9.353281 12.851141 15.796472 9.550675 11.078815 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918841 14 C 3.914422 4.091807 6.383437 2.818812 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481339 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832681 6.107910 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143443 5.873031 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137369 5.196568 6.605742 25 C 7.079827 5.387873 6.623381 4.018331 2.089938 26 C 4.704442 8.722208 12.439756 6.561260 7.726160 27 C 4.975673 8.068267 11.082540 4.920068 6.692791 28 C 6.079266 9.998253 13.545098 7.484229 8.744560 29 C 6.293514 9.431195 12.304503 6.089742 7.842766 30 C 6.767551 10.322417 13.489057 7.286216 8.801450 31 C 8.192396 11.712856 14.749165 8.511255 10.037906 32 H 2.768475 2.335639 6.072310 3.304541 4.108582 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349141 3.355398 2.059616 35 H 4.381663 4.951595 6.939518 2.532282 5.194759 36 H 4.783734 3.902342 5.447982 3.104782 5.175962 37 H 3.818119 4.597137 7.066978 3.848514 5.940294 38 H 5.212535 4.606711 6.393969 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937099 2.570669 2.609464 5.841141 5.225439 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461615 6.134073 4.881018 2.132005 43 H 2.447239 6.817475 11.111319 6.188428 6.698282 44 H 8.013485 6.389352 7.120198 4.612277 3.131186 45 H 4.435788 8.692573 12.674613 7.055256 7.966088 46 H 4.905846 7.453327 10.162594 3.997359 6.046921 47 H 6.778647 10.853244 14.536707 8.521254 9.645831 48 H 7.116989 9.911679 12.426767 6.247244 8.153861 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612265 10.682327 12.665985 0.000000 10 C 3.231406 2.975143 4.500261 10.384961 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427782 1.547233 13 C 4.673093 3.425791 4.413725 11.829571 1.535099 14 C 3.026473 5.382756 7.028210 10.101643 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315645 4.695323 12.928534 2.577940 17 C 5.502027 3.708721 4.733287 12.225789 2.548383 18 C 1.377346 5.984846 7.748974 6.865691 4.442053 19 C 6.853257 5.239070 5.248136 14.226297 3.868046 20 C 6.837347 4.737829 5.279648 13.580006 3.844457 21 C 6.049376 2.198897 1.323978 12.262059 3.605417 22 C 2.314934 6.472797 7.941887 7.775207 4.817183 23 C 7.397788 5.390299 5.499141 14.499885 4.333219 24 C 2.453921 6.697907 8.592397 5.395662 5.551378 25 C 6.390931 1.323776 1.353400 11.713763 4.126991 26 C 3.744087 7.869241 9.650934 4.833085 6.837463 27 C 2.830060 6.511820 8.586812 4.834392 5.615287 28 C 4.878650 8.728070 10.575678 3.510943 7.937048 29 C 4.215344 7.521611 9.610447 3.512008 6.907428 30 C 5.072482 8.577208 10.561824 2.592093 7.972800 31 C 6.467294 9.708463 11.697475 1.163263 9.290398 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956700 2.732893 4.161229 9.451453 2.160266 34 H 4.061700 3.303249 3.920118 11.111796 2.194169 35 H 2.797758 5.289831 7.174566 9.319128 2.831702 36 H 4.064220 5.509608 6.985308 11.066973 2.767779 37 H 3.259647 6.386863 7.987359 10.143913 3.502204 38 H 3.785932 1.919979 4.054046 9.718782 1.934198 39 H 5.275928 3.553410 4.964692 11.525920 2.708999 40 H 7.584332 6.075594 5.804472 15.064482 4.730885 41 H 7.579722 5.313030 5.865504 13.991200 4.713961 42 H 6.402704 3.228132 2.152452 12.870203 4.015214 43 H 3.358863 7.333002 8.684142 7.746890 5.836770 44 H 7.093249 2.103200 2.150051 11.871259 4.960903 45 H 4.107999 8.274720 9.898365 5.633975 7.127697 46 H 2.448956 5.778952 7.937003 5.653882 4.836732 47 H 5.845270 9.672701 11.442685 3.493067 8.914868 48 H 4.844357 7.665591 9.815209 3.495148 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451825 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585315 6.196902 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570818 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704377 8.343397 6.610265 4.731302 27 C 5.221577 5.827096 7.066208 5.376361 4.121959 28 C 7.363540 7.833028 9.447717 7.685358 5.978772 29 C 6.584060 7.093825 8.336217 6.648816 5.507581 30 C 7.546183 8.008590 9.450226 7.707416 6.308817 31 C 8.920648 9.330612 10.749538 9.013534 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128194 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222309 2.409239 2.735582 3.784000 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939329 6.406795 5.623076 43 H 4.948722 5.464044 7.198745 5.796341 3.499027 44 H 6.490939 4.461332 5.036470 7.288204 6.982573 45 H 6.359226 6.877125 8.609993 6.919057 4.862488 46 H 4.568273 5.232651 6.222526 4.613679 3.713695 47 H 8.303204 8.733004 10.430756 8.661344 6.875693 48 H 7.046914 7.528449 8.586644 6.976529 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309843 6.821783 4.537021 4.997878 22 C 6.661482 7.300768 1.373701 8.013825 8.566205 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805585 1.470261 9.271656 9.174083 25 C 4.907323 4.345870 7.246309 5.580867 5.079931 26 C 9.131708 9.162863 2.511223 10.497476 10.528289 27 C 8.122975 7.588971 2.482009 9.424337 8.960028 28 C 10.328028 10.157970 3.780524 11.686265 11.536311 29 C 9.444108 8.757723 3.762024 10.728444 10.118430 30 C 10.474149 9.982417 4.273626 11.797280 11.356346 31 C 11.819736 11.200303 5.702437 13.128431 12.564511 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624091 5.471833 5.749616 34 H 2.893107 4.123967 4.788860 4.170149 5.118786 35 H 4.556734 3.846052 4.094836 5.575691 4.996018 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534872 4.633542 4.297248 5.496372 5.577597 38 H 4.024286 2.904977 4.934039 5.079954 4.225498 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802244 7.096313 4.396608 5.369696 43 H 7.580034 8.340404 2.220076 8.921449 9.592406 44 H 5.794189 4.896807 7.949803 6.364288 5.537626 45 H 9.253819 9.553526 2.745284 10.622329 10.893371 46 H 7.362239 6.631080 2.669138 8.618314 7.990144 47 H 11.258337 11.187213 4.656184 12.625506 12.564445 48 H 9.784752 8.841057 4.629541 11.014226 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877110 0.000000 23 C 5.075057 8.853525 0.000000 24 C 7.810696 2.539041 9.808379 0.000000 25 C 2.090242 7.664853 5.632438 7.934566 0.000000 26 C 8.856287 3.028205 11.109429 1.403498 9.054030 27 C 7.969870 3.776492 9.769566 1.403040 7.738145 28 C 9.891227 4.411627 12.214532 2.425657 9.875138 29 C 9.103102 4.958785 11.004296 2.426308 8.679161 30 C 10.008112 5.219717 12.172677 2.803570 9.708972 31 C 11.232512 6.624899 13.443410 4.232401 10.783107 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825932 6.132690 4.648769 3.870787 34 H 2.647582 4.610463 5.110173 6.051159 4.137415 35 H 6.406697 4.867427 5.732641 4.897981 6.524118 36 H 6.152938 5.780639 4.320488 6.397098 6.580597 37 H 7.008956 4.632460 5.935245 5.357779 7.592185 38 H 3.678261 5.671205 5.128456 5.624172 3.141222 39 H 4.690865 7.285080 3.373465 7.429853 4.283894 40 H 5.049439 8.513269 2.162547 9.985747 6.330018 41 H 5.781468 9.439144 2.145188 9.847406 5.545497 42 H 1.081154 6.944907 5.170805 8.200662 3.149823 43 H 7.614243 1.080627 9.824749 2.948848 8.471836 44 H 3.135867 8.483309 6.223465 8.496764 1.081442 45 H 9.012324 2.731844 11.352542 2.165178 9.437407 46 H 7.364584 4.040697 8.865431 2.146876 7.025932 47 H 10.744863 5.071703 13.204330 3.408799 10.789374 48 H 9.427026 5.900525 11.158066 3.409678 8.775906 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520688 8.393764 33 H 5.727784 4.960250 6.829759 6.197969 7.037624 34 H 7.077660 6.511625 8.297138 7.818490 8.630015 35 H 6.236082 4.686411 7.176633 5.873444 7.026261 36 H 7.691751 6.364653 8.751132 7.605359 8.718686 37 H 6.518100 5.549365 7.615830 6.801298 7.744492 38 H 6.947445 5.280445 7.802330 6.356116 7.549514 39 H 8.816793 7.033946 9.704065 8.110281 9.394672 40 H 11.152619 10.246971 12.390331 11.578499 12.591278 41 H 11.227045 9.502881 12.162334 10.583582 11.874604 42 H 9.177517 8.521164 10.292838 9.710285 10.540676 43 H 2.921152 4.322641 4.257230 5.323284 5.301068 44 H 9.614954 8.149945 10.323784 8.968857 10.031444 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255475 0.000000 34 H 9.991109 2.608150 1.779345 0.000000 35 H 8.268174 3.059467 4.258617 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529434 1.776223 37 H 9.053876 2.475427 4.853186 4.878072 1.774293 38 H 8.716663 4.034416 2.596617 3.460217 3.486851 39 H 10.543837 4.313185 4.529720 4.582423 3.541084 40 H 13.949172 4.494021 6.149578 4.651186 6.446161 41 H 13.019936 5.800372 6.602956 6.118750 5.556929 42 H 11.811258 4.913816 3.583905 2.548084 6.842505 43 H 6.635637 5.145359 4.667425 5.392697 5.923644 44 H 11.008154 6.969265 4.765360 5.189587 7.119086 45 H 4.581514 6.841620 5.918629 7.088701 6.704746 46 H 4.597874 5.574042 4.486446 6.013975 3.823048 47 H 2.675310 8.954789 7.711403 9.131695 8.198063 48 H 2.675982 8.049683 6.697016 8.348035 6.086843 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160637 4.704100 2.417848 0.000000 40 H 4.943001 6.141593 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774293 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359049 4.690386 43 H 6.815656 5.592480 6.666629 8.346203 9.352682 44 H 7.264374 8.337994 3.665572 4.669479 7.148532 45 H 8.005240 6.735930 7.466532 9.319501 11.188419 46 H 5.530269 4.930999 4.381826 6.019701 9.493498 47 H 9.738492 8.532561 8.828280 10.760038 13.291504 48 H 7.848841 7.210295 6.450131 8.087594 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484547 7.609234 0.000000 44 H 5.814441 4.166836 9.292448 0.000000 45 H 11.663854 9.210732 2.258239 10.081034 0.000000 46 H 8.486096 7.979949 4.793829 7.412950 4.297529 47 H 13.212373 11.098863 4.705962 11.244892 2.453101 48 H 10.529117 10.123503 6.345218 8.946760 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686616359 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3050 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1423 427. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 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 0.000000596 -0.000002860 -0.000001995 2 9 0.000000379 -0.000002043 -0.000000481 3 9 -0.000000267 0.000001363 0.000000281 4 8 -0.000000301 0.000001353 0.000000562 5 7 0.000000147 -0.000000852 0.000002754 6 7 0.000000129 -0.000000232 -0.000001471 7 7 -0.000000183 0.000000329 0.000003526 8 7 0.000000042 -0.000000834 0.000005001 9 7 -0.000000310 0.000002080 -0.000000590 10 6 -0.000000017 0.000000064 0.000000174 11 6 0.000000057 -0.000000283 -0.000001467 12 6 0.000000148 -0.000001145 0.000001302 13 6 -0.000000108 0.000000433 0.000000176 14 6 -0.000000108 0.000000991 -0.000002536 15 6 0.000000209 -0.000001052 -0.000001417 16 6 0.000000104 -0.000000672 -0.000000028 17 6 -0.000000341 0.000001830 0.000000532 18 6 0.000000208 -0.000001145 -0.000001469 19 6 0.000000125 -0.000000361 -0.000000050 20 6 -0.000000435 0.000002184 0.000000564 21 6 0.000000203 -0.000001724 0.000003731 22 6 0.000000488 -0.000002606 -0.000001834 23 6 -0.000000183 0.000001099 0.000000202 24 6 0.000000129 -0.000000470 -0.000001335 25 6 -0.000000148 0.000000280 0.000004756 26 6 0.000000293 -0.000001303 -0.000001542 27 6 -0.000000177 0.000001036 -0.000000928 28 6 0.000000162 -0.000000655 -0.000001363 29 6 -0.000000298 0.000001668 -0.000000704 30 6 -0.000000066 0.000000866 -0.000000960 31 6 -0.000000344 0.000001475 -0.000000719 32 1 0.000000255 -0.000001210 -0.000001844 33 1 0.000000197 -0.000001307 0.000001319 34 1 0.000000392 -0.000002234 0.000000935 35 1 -0.000000275 0.000001862 -0.000002221 36 1 -0.000000200 0.000001450 -0.000002512 37 1 -0.000000031 0.000000654 -0.000003683 38 1 -0.000000261 0.000001417 0.000001678 39 1 -0.000000506 0.000002691 0.000000742 40 1 0.000000222 -0.000001237 -0.000000316 41 1 -0.000000620 0.000003302 0.000000801 42 1 0.000000409 -0.000002651 0.000003337 43 1 0.000000692 -0.000003476 -0.000002022 44 1 -0.000000347 0.000001159 0.000005643 45 1 0.000000470 -0.000002411 -0.000001961 46 1 -0.000000274 0.000001638 -0.000000658 47 1 0.000000262 -0.000001269 -0.000001594 48 1 -0.000000520 0.000002810 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000020 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 21 32 DE= 6.37D-11 DEPred=-5.22D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00235 0.00255 0.00335 0.00525 Eigenvalues --- 0.00631 0.00978 0.01322 0.01454 0.01493 Eigenvalues --- 0.01795 0.01906 0.01934 0.02050 0.02063 Eigenvalues --- 0.02125 0.02131 0.02159 0.02162 0.02171 Eigenvalues --- 0.02172 0.02189 0.02203 0.02207 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02466 Eigenvalues --- 0.02506 0.02655 0.02908 0.03885 0.04749 Eigenvalues --- 0.04879 0.04931 0.05399 0.05600 0.05606 Eigenvalues --- 0.05696 0.05884 0.06128 0.06659 0.06975 Eigenvalues --- 0.07356 0.08211 0.08606 0.09336 0.12484 Eigenvalues --- 0.14601 0.15510 0.15595 0.15959 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16022 0.16095 0.16151 0.16929 0.17340 Eigenvalues --- 0.17986 0.18774 0.19802 0.21868 0.21998 Eigenvalues --- 0.22651 0.22748 0.23346 0.23697 0.24099 Eigenvalues --- 0.24149 0.24580 0.24730 0.24912 0.25015 Eigenvalues --- 0.25074 0.25633 0.25847 0.26265 0.26943 Eigenvalues --- 0.27109 0.28164 0.29276 0.29486 0.30972 Eigenvalues --- 0.32038 0.32788 0.33579 0.34438 0.34480 Eigenvalues --- 0.34501 0.34553 0.34799 0.34960 0.35289 Eigenvalues --- 0.35397 0.35406 0.35423 0.35482 0.35533 Eigenvalues --- 0.35553 0.35613 0.35705 0.35981 0.36075 Eigenvalues --- 0.36332 0.41241 0.41697 0.42340 0.42580 Eigenvalues --- 0.42839 0.44160 0.44756 0.45448 0.46282 Eigenvalues --- 0.46590 0.46801 0.47331 0.47442 0.47563 Eigenvalues --- 0.47899 0.48638 0.49290 0.49923 0.51879 Eigenvalues --- 0.53116 0.54097 0.55777 0.56543 0.61444 Eigenvalues --- 0.63714 0.66687 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.04790103D-13. 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=T Rises=F RFO-DIIS coefs: 0.75206 0.24794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R13 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-0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01057 0.00000 -0.00000 0.00000 -0.00000 0.01057 D103 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00000 -0.00000 -0.00000 -3.13158 D105 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 -0.00000 0.00000 -0.00195 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.194483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717553 2.571035 2 9 0 -3.569021 -1.119686 1.742123 3 9 0 -7.011750 -1.113242 -1.426498 4 8 0 -0.871375 0.273054 -1.265558 5 7 0 -2.120322 2.042581 0.712804 6 7 0 1.547395 -1.021883 0.237518 7 7 0 -1.811945 2.737045 -0.404620 8 7 0 -3.472999 3.764855 0.721291 9 7 0 8.646044 0.961588 -1.665534 10 6 0 -1.558780 -0.215593 -0.141357 11 6 0 -0.888446 -1.567470 0.262999 12 6 0 -1.430070 0.804262 1.015042 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806245 -2.524847 -0.929113 15 6 0 0.476067 -1.387618 0.873746 16 6 0 -3.968786 -0.897412 0.469191 17 6 0 -3.518174 -0.259384 -1.770197 18 6 0 2.649622 -0.972644 1.061988 19 6 0 -5.304879 -1.123483 0.181532 20 6 0 -4.850661 -0.472860 -2.110415 21 6 0 -3.111899 2.667154 1.367493 22 6 0 2.402367 -1.318568 2.368226 23 6 0 -5.723346 -0.901795 -1.122325 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653383 3.757815 -0.355682 26 6 0 5.123527 -0.588504 1.258129 27 6 0 4.012528 -0.142287 -0.838897 28 6 0 6.332667 -0.196616 0.707981 29 6 0 5.216829 0.251322 -1.400567 30 6 0 6.386788 0.227285 -0.628467 31 6 0 7.632058 0.631946 -1.200402 32 1 0 -1.531295 -2.011220 1.029347 33 1 0 -0.370846 1.027308 1.166602 34 1 0 -1.849751 0.411558 1.941043 35 1 0 -0.150375 -2.115448 -1.698754 36 1 0 -1.797043 -2.689004 -1.360400 37 1 0 -0.407156 -3.490129 -0.606769 38 1 0 -1.063170 1.229302 -1.327853 39 1 0 -2.812917 0.067705 -2.525798 40 1 0 -5.990692 -1.460179 0.949713 41 1 0 -5.210856 -0.312634 -3.120342 42 1 0 -3.526559 2.297245 2.294919 43 1 0 3.085494 -1.356994 3.204657 44 1 0 -2.666579 4.519247 -1.123512 45 1 0 5.103909 -0.920244 2.290936 46 1 0 3.102733 -0.125514 -1.428264 47 1 0 7.237933 -0.218794 1.305230 48 1 0 5.257998 0.578723 -2.434050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.082001 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333958 8.719876 3.128345 4.803018 7 N 5.937868 4.750809 6.550337 2.774372 1.351300 8 N 7.162869 4.990997 6.397780 4.786302 2.189984 9 N 9.353280 12.851134 15.796473 9.550672 11.078794 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678397 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918842 14 C 3.914420 4.091810 6.383440 2.818809 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257454 9.977697 4.400757 5.653838 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965193 3.832683 6.107914 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143446 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636234 11.137369 5.196567 6.605730 25 C 7.079832 5.387874 6.623383 4.018331 2.089938 26 C 4.704441 8.722201 12.439755 6.561260 7.726146 27 C 4.975673 8.068262 11.082541 4.920067 6.692778 28 C 6.079266 9.998246 13.545097 7.484228 8.744544 29 C 6.293515 9.431189 12.304505 6.089740 7.842750 30 C 6.767551 10.322410 13.489058 7.286214 8.801433 31 C 8.192395 11.712849 14.749166 8.511253 10.037886 32 H 2.768475 2.335640 6.072308 3.304540 4.108583 33 H 3.280482 3.894757 7.443637 2.595155 2.073012 34 H 3.418392 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951598 6.939525 2.532280 5.194758 36 H 4.783732 3.902348 5.447986 3.104777 5.175962 37 H 3.818116 4.597139 7.066980 3.848512 5.940294 38 H 5.212539 4.606711 6.393969 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458154 42 H 5.871828 3.461618 6.134079 4.881020 2.132005 43 H 2.447239 6.817469 11.111316 6.188432 6.698281 44 H 8.013490 6.389353 7.120200 4.612276 3.131186 45 H 4.435788 8.692565 12.674611 7.055256 7.966075 46 H 4.905846 7.453324 10.162597 3.997357 6.046909 47 H 6.778647 10.853236 14.536706 8.521252 9.645814 48 H 7.116989 9.911674 12.426770 6.247241 8.153844 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682308 12.665956 0.000000 10 C 3.231404 2.975142 4.500262 10.384956 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578358 2.428357 3.609010 10.427767 1.547233 13 C 4.673093 3.425790 4.413728 11.829568 1.535099 14 C 3.026475 5.382754 7.028212 10.101650 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522446 4.315644 4.695327 12.928530 2.577940 17 C 5.502027 3.708720 4.733292 12.225789 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442051 19 C 6.853256 5.239069 5.248140 14.226294 3.868046 20 C 6.837348 4.737829 5.279653 13.580008 3.844457 21 C 6.049368 2.198897 1.323978 12.262033 3.605418 22 C 2.314934 6.472797 7.941883 7.775207 4.817183 23 C 7.397788 5.390299 5.499146 14.499885 4.333218 24 C 2.453921 6.697897 8.592383 5.395662 5.551375 25 C 6.390925 1.323776 1.353400 11.713738 4.126992 26 C 3.744087 7.869230 9.650916 4.833085 6.837460 27 C 2.830060 6.511808 8.586795 4.834392 5.615283 28 C 4.878651 8.728056 10.575656 3.510943 7.937044 29 C 4.215344 7.521596 9.610427 3.512008 6.907424 30 C 5.072482 8.577192 10.561801 2.592093 7.972796 31 C 6.467294 9.708445 11.697449 1.163263 9.290393 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956692 2.732893 4.161228 9.451435 2.160266 34 H 4.061693 3.303249 3.920119 11.111780 2.194169 35 H 2.797759 5.289829 7.174567 9.319134 2.831703 36 H 4.064222 5.509605 6.985310 11.066978 2.767778 37 H 3.259652 6.386861 7.987360 10.143925 3.502204 38 H 3.785930 1.919978 4.054047 9.718773 1.934198 39 H 5.275930 3.553410 4.964697 11.525922 2.708999 40 H 7.584331 6.075593 5.804476 15.064479 4.730885 41 H 7.579723 5.313030 5.865510 13.991204 4.713961 42 H 6.402696 3.228132 2.152452 12.870177 4.015215 43 H 3.358864 7.333004 8.684139 7.746890 5.836770 44 H 7.093243 2.103200 2.150051 11.871233 4.960903 45 H 4.107999 8.274710 9.898348 5.633974 7.127694 46 H 2.448956 5.778941 7.936990 5.653882 4.836729 47 H 5.845271 9.672687 11.442661 3.493067 8.914863 48 H 4.844357 7.665575 9.815188 3.495148 7.235734 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181652 6.530931 24 C 4.941259 5.570808 7.049671 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704366 8.343394 6.610269 4.731302 27 C 5.221577 5.827085 7.066206 5.376365 4.121959 28 C 7.363540 7.833015 9.447714 7.685363 5.978773 29 C 6.584060 7.093813 8.336216 6.648821 5.507581 30 C 7.546184 8.008576 9.450223 7.707422 6.308817 31 C 8.920648 9.330597 10.749535 9.013540 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750275 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149369 5.092272 3.427713 5.616226 6.467612 41 H 5.630705 5.713423 3.427732 5.394068 7.032029 42 H 5.101408 2.874431 3.939333 6.406799 5.623074 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982572 45 H 6.359226 6.877115 8.609990 6.919060 4.862488 46 H 4.568274 5.232641 6.222526 4.613682 3.713695 47 H 8.303205 8.732991 10.430753 8.661349 6.875693 48 H 7.046914 7.528436 8.586642 6.976534 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774564 4.309848 6.821774 4.537025 4.997882 22 C 6.661479 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805585 1.470261 9.271654 9.174084 25 C 4.907324 4.345872 7.246302 5.580869 5.079933 26 C 9.131703 9.162863 2.511223 10.497472 10.528289 27 C 8.122972 7.588972 2.482009 9.424336 8.960031 28 C 10.328024 10.157970 3.780524 11.686262 11.536311 29 C 9.444105 8.757724 3.762024 10.728443 10.118433 30 C 10.474145 9.982417 4.273626 11.797278 11.356347 31 C 11.819732 11.200303 5.702437 13.128428 12.564513 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123967 4.788853 4.170149 5.118786 35 H 4.556738 3.846056 4.094837 5.575696 4.996023 36 H 3.357629 3.005541 5.346652 4.139242 3.846869 37 H 4.534874 4.633541 4.297252 5.496374 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706034 4.802249 7.096303 4.396613 5.369702 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794190 4.896808 7.949798 6.364289 5.537628 45 H 9.253814 9.553526 2.745284 10.622324 10.893370 46 H 7.362238 6.631082 2.669138 8.618314 7.990147 47 H 11.258332 11.187213 4.656184 12.625502 12.564445 48 H 9.784750 8.841058 4.629541 11.014225 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075062 8.853523 0.000000 24 C 7.810682 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632440 7.934554 0.000000 26 C 8.856270 3.028205 11.109427 1.403498 9.054016 27 C 7.969854 3.776492 9.769567 1.403040 7.738130 28 C 9.891207 4.411627 12.214530 2.425657 9.875120 29 C 9.103083 4.958785 11.004297 2.426308 8.679143 30 C 10.008091 5.219717 12.172677 2.803570 9.708952 31 C 11.232488 6.624899 13.443410 4.232401 10.783084 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825931 6.132690 4.648757 3.870787 34 H 2.647583 4.610458 5.110173 6.051148 4.137416 35 H 6.406698 4.867426 5.732646 4.897984 6.524118 36 H 6.152941 5.780639 4.320492 6.397101 6.580596 37 H 7.008957 4.632461 5.935246 5.357786 7.592185 38 H 3.678261 5.671207 5.128456 5.624169 3.141221 39 H 4.690868 7.285082 3.373465 7.429855 4.283896 40 H 5.049442 8.513264 2.162547 9.985744 6.330019 41 H 5.781472 9.439144 2.145188 9.847409 5.545499 42 H 1.081154 6.944901 5.170812 8.200646 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471835 44 H 3.135867 8.483309 6.223466 8.496753 1.081442 45 H 9.012307 2.731843 11.352540 2.165178 9.437394 46 H 7.364571 4.040697 8.865432 2.146876 7.025920 47 H 10.744841 5.071702 13.204328 3.408799 10.789355 48 H 9.427007 5.900526 11.158068 3.409678 8.775887 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727771 4.960236 6.829744 6.197953 7.037608 34 H 7.077648 6.511614 8.297125 7.818477 8.630000 35 H 6.236085 4.686414 7.176637 5.873449 7.026266 36 H 7.691754 6.364656 8.751136 7.605363 8.718690 37 H 6.518108 5.549372 7.615839 6.801308 7.744502 38 H 6.947441 5.280440 7.802324 6.356109 7.549507 39 H 8.816794 7.033949 9.704066 8.110283 9.394674 40 H 11.152614 10.246969 12.390327 11.578497 12.591275 41 H 11.227047 9.502885 12.162337 10.583586 11.874607 42 H 9.177498 8.521147 10.292816 9.710265 10.540653 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614941 8.149931 10.323767 8.968839 10.031424 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354968 3.255477 0.000000 34 H 9.991093 2.608152 1.779345 0.000000 35 H 8.268179 3.059467 4.258613 4.745710 0.000000 36 H 9.998113 2.498180 4.714950 4.529436 1.776223 37 H 9.053887 2.475426 4.853185 4.878072 1.774293 38 H 8.716655 4.034416 2.596617 3.460217 3.486849 39 H 10.543839 4.313182 4.529721 4.582423 3.541086 40 H 13.949168 4.494020 6.149578 4.651186 6.446166 41 H 13.019940 5.800369 6.602956 6.118750 5.556934 42 H 11.811233 4.913820 3.583904 2.548084 6.842508 43 H 6.635636 5.145359 4.667424 5.392693 5.923643 44 H 11.008131 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841620 5.918617 7.088689 6.704748 46 H 4.597874 5.574043 4.486433 6.013965 3.823051 47 H 2.675310 8.954789 7.711388 9.131681 8.198068 48 H 2.675982 8.049684 6.697000 8.348022 6.086848 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704098 2.417849 0.000000 40 H 4.943007 6.141596 6.058142 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509243 5.359053 4.690391 43 H 6.815656 5.592481 6.666632 8.346205 9.352677 44 H 7.264372 8.337993 3.665572 4.669481 7.148533 45 H 8.005243 6.735937 7.466529 9.319502 11.188413 46 H 5.530271 4.931005 4.381821 6.019704 9.493497 47 H 9.738497 8.532571 8.828274 10.760040 13.291499 48 H 7.848845 7.210304 6.450123 8.087597 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814443 4.166837 9.292448 0.000000 45 H 11.663855 9.210713 2.258237 10.081023 0.000000 46 H 8.486101 7.979936 4.793829 7.412938 4.297529 47 H 13.212375 11.098839 4.705961 11.244874 2.453101 48 H 10.529122 10.123483 6.345218 8.946740 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689089742 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3451 3146. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0073 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 0.000000649 -0.000002803 -0.000002025 2 9 0.000000371 -0.000002045 -0.000000473 3 9 -0.000000237 0.000001370 0.000000286 4 8 -0.000000280 0.000001378 0.000000577 5 7 0.000000223 -0.000000782 0.000002504 6 7 0.000000109 -0.000000209 -0.000001496 7 7 -0.000000269 0.000000407 0.000003685 8 7 -0.000000104 -0.000000748 0.000004940 9 7 -0.000000313 0.000002058 -0.000000605 10 6 0.000000037 0.000000147 0.000000152 11 6 0.000000126 -0.000000374 -0.000001490 12 6 0.000000146 -0.000001113 0.000001296 13 6 -0.000000052 0.000000424 0.000000168 14 6 -0.000000125 0.000000960 -0.000002553 15 6 0.000000078 -0.000001017 -0.000001371 16 6 0.000000118 -0.000000688 0.000000067 17 6 -0.000000412 0.000001863 0.000000442 18 6 0.000000307 -0.000001173 -0.000001312 19 6 0.000000051 -0.000000370 -0.000000096 20 6 -0.000000424 0.000002175 0.000000591 21 6 0.000000235 -0.000001775 0.000003782 22 6 0.000000454 -0.000002588 -0.000001853 23 6 -0.000000175 0.000001084 0.000000174 24 6 0.000000139 -0.000000462 -0.000001323 25 6 0.000000034 0.000000117 0.000004732 26 6 0.000000319 -0.000001277 -0.000001568 27 6 -0.000000148 0.000001034 -0.000000923 28 6 0.000000127 -0.000000629 -0.000001451 29 6 -0.000000207 0.000001672 -0.000000640 30 6 -0.000000046 0.000000866 -0.000000988 31 6 -0.000000440 0.000001455 -0.000000649 32 1 0.000000258 -0.000001210 -0.000001812 33 1 0.000000211 -0.000001351 0.000001314 34 1 0.000000373 -0.000002254 0.000000945 35 1 -0.000000279 0.000001867 -0.000002223 36 1 -0.000000207 0.000001438 -0.000002524 37 1 -0.000000028 0.000000639 -0.000003686 38 1 -0.000000297 0.000001402 0.000001690 39 1 -0.000000501 0.000002711 0.000000758 40 1 0.000000230 -0.000001244 -0.000000308 41 1 -0.000000608 0.000003298 0.000000826 42 1 0.000000358 -0.000002671 0.000003408 43 1 0.000000657 -0.000003494 -0.000002077 44 1 -0.000000368 0.000001178 0.000005660 45 1 0.000000482 -0.000002425 -0.000001968 46 1 -0.000000305 0.000001641 -0.000000672 47 1 0.000000255 -0.000001286 -0.000001606 48 1 -0.000000520 0.000002802 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 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 21 33 DE= -3.55D-11 DEPred=-1.19D-12 R= 2.97D+01 Trust test= 2.97D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00214 0.00240 0.00340 0.00522 Eigenvalues --- 0.00621 0.00979 0.01337 0.01458 0.01489 Eigenvalues --- 0.01795 0.01891 0.01930 0.02050 0.02063 Eigenvalues --- 0.02125 0.02131 0.02158 0.02160 0.02172 Eigenvalues --- 0.02174 0.02189 0.02203 0.02207 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02290 0.02463 Eigenvalues --- 0.02506 0.02663 0.02904 0.03886 0.04781 Eigenvalues --- 0.04879 0.04924 0.05393 0.05600 0.05622 Eigenvalues --- 0.05694 0.05884 0.06136 0.06676 0.06985 Eigenvalues --- 0.07359 0.08179 0.08620 0.09339 0.12473 Eigenvalues --- 0.14603 0.15470 0.15662 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16012 Eigenvalues --- 0.16018 0.16097 0.16154 0.16985 0.17380 Eigenvalues --- 0.17949 0.18729 0.19977 0.21865 0.22001 Eigenvalues --- 0.22640 0.22754 0.23386 0.23670 0.24126 Eigenvalues --- 0.24164 0.24599 0.24721 0.24913 0.25008 Eigenvalues --- 0.25073 0.25627 0.25836 0.26275 0.26958 Eigenvalues --- 0.27132 0.28286 0.29354 0.29523 0.30979 Eigenvalues --- 0.32051 0.32853 0.33715 0.34435 0.34480 Eigenvalues --- 0.34501 0.34556 0.34810 0.34986 0.35307 Eigenvalues --- 0.35398 0.35417 0.35425 0.35483 0.35529 Eigenvalues --- 0.35554 0.35613 0.35755 0.35968 0.36086 Eigenvalues --- 0.36339 0.41315 0.41730 0.42344 0.42617 Eigenvalues --- 0.42837 0.44198 0.44759 0.45470 0.46249 Eigenvalues --- 0.46621 0.47034 0.47345 0.47472 0.47586 Eigenvalues --- 0.47914 0.48635 0.49262 0.50137 0.51987 Eigenvalues --- 0.53132 0.54133 0.55767 0.56570 0.61588 Eigenvalues --- 0.63839 0.66726 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.76381731D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.69606474D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11273 -0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00001 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0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.487341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749369 -1.717497 2.571052 2 9 0 -3.569030 -1.119703 1.742113 3 9 0 -7.011731 -1.113271 -1.426539 4 8 0 -0.871371 0.273082 -1.265535 5 7 0 -2.120353 2.042586 0.712823 6 7 0 1.547402 -1.021871 0.237523 7 7 0 -1.811967 2.737062 -0.404589 8 7 0 -3.473056 3.764839 0.721300 9 7 0 8.646065 0.961511 -1.665570 10 6 0 -1.558782 -0.215578 -0.141344 11 6 0 -0.888440 -1.567451 0.263011 12 6 0 -1.430092 0.804272 1.015062 13 6 0 -3.037040 -0.461438 -0.474262 14 6 0 -0.806233 -2.524827 -0.929102 15 6 0 0.476073 -1.387591 0.873757 16 6 0 -3.968787 -0.897424 0.469178 17 6 0 -3.518161 -0.259374 -1.770200 18 6 0 2.649630 -0.972623 1.061993 19 6 0 -5.304875 -1.123506 0.181506 20 6 0 -4.850643 -0.472860 -2.110432 21 6 0 -3.111951 2.667139 1.367501 22 6 0 2.402373 -1.318522 2.368237 23 6 0 -5.723333 -0.901813 -1.122353 24 6 0 3.944643 -0.566126 0.496866 25 6 0 -2.653421 3.757818 -0.355659 26 6 0 5.123541 -0.588515 1.258119 27 6 0 4.012537 -0.142292 -0.838902 28 6 0 6.332683 -0.196647 0.707962 29 6 0 5.216841 0.251298 -1.400580 30 6 0 6.386803 0.227248 -0.628487 31 6 0 7.632076 0.631887 -1.200431 32 1 0 -1.531285 -2.011206 1.029358 33 1 0 -0.370871 1.027327 1.166633 34 1 0 -1.849777 0.411559 1.941058 35 1 0 -0.150369 -2.115421 -1.698745 36 1 0 -1.797031 -2.688994 -1.360386 37 1 0 -0.407133 -3.490105 -0.606760 38 1 0 -1.063172 1.229328 -1.327826 39 1 0 -2.812902 0.067728 -2.525793 40 1 0 -5.990691 -1.460216 0.949679 41 1 0 -5.210831 -0.312630 -3.120361 42 1 0 -3.526622 2.297217 2.294917 43 1 0 3.085499 -1.356935 3.204669 44 1 0 -2.666615 4.519257 -1.123483 45 1 0 5.103924 -0.920253 2.290927 46 1 0 3.102739 -0.125509 -1.428266 47 1 0 7.237952 -0.218836 1.305207 48 1 0 5.258008 0.578693 -2.434066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437688 0.000000 3 F 8.751029 4.678952 0.000000 4 O 4.616124 4.273542 6.296977 0.000000 5 N 5.081982 3.627420 6.201765 2.933429 0.000000 6 N 2.562442 5.333970 8.719875 3.128346 4.803044 7 N 5.937843 4.750814 6.550343 2.774374 1.351299 8 N 7.162853 4.990994 6.397764 4.786298 2.189984 9 N 9.353280 12.851159 15.796469 9.550683 11.078864 10 C 3.865283 2.899302 5.673820 1.405393 2.478764 11 C 2.834076 3.094153 6.368325 2.392552 3.840874 12 C 3.678379 2.967379 6.386947 2.407375 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918840 14 C 3.914430 4.091798 6.383427 2.818816 5.028329 15 C 1.750525 4.145921 7.837973 3.024898 4.305048 16 C 5.229856 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746579 3.663099 18 C 2.538324 6.257470 9.977699 4.400751 5.653861 19 C 6.535796 2.334238 2.345053 4.868300 4.521905 20 C 7.404428 4.111331 2.355449 4.135805 4.663982 21 C 5.965179 3.832679 6.107900 4.205305 1.342362 22 C 1.712523 6.007430 10.152231 5.143432 5.873030 23 C 7.496830 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636254 11.137369 5.196568 6.605770 25 C 7.079809 5.387875 6.623380 4.018329 2.089938 26 C 4.704442 8.722225 12.439758 6.561261 7.726192 27 C 4.975673 8.068279 11.082536 4.920071 6.692823 28 C 6.079267 9.998271 13.545098 7.484232 8.744599 29 C 6.293514 9.431209 12.304499 6.089748 7.842806 30 C 6.767551 10.322434 13.489055 7.286221 8.801493 31 C 8.192395 11.712874 14.749162 8.511262 10.037952 32 H 2.768478 2.335637 6.072315 3.304541 4.108579 33 H 3.280456 3.894758 7.443636 2.595155 2.073012 34 H 3.418382 2.310881 6.349140 3.355398 2.059616 35 H 4.381672 4.951586 6.939502 2.532283 5.194759 36 H 4.783740 3.902327 5.447970 3.104792 5.175962 37 H 3.818132 4.597130 7.066972 3.848516 5.940294 38 H 5.212518 4.606712 6.393971 0.977280 2.437882 39 H 6.469516 4.494079 4.498143 2.323782 3.855947 40 H 6.937107 2.570669 2.609465 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755455 5.458150 42 H 5.871821 3.461608 6.134056 4.881014 2.132005 43 H 2.447239 6.817485 11.111324 6.188416 6.698278 44 H 8.013466 6.389355 7.120199 4.612276 3.131185 45 H 4.435788 8.692590 12.674617 7.055255 7.966116 46 H 4.905845 7.453337 10.162588 3.997362 6.046949 47 H 6.778647 10.853263 14.536710 8.521257 9.645871 48 H 7.116989 9.911692 12.426760 6.247251 8.153901 6 7 8 9 10 6 N 0.000000 7 N 5.082051 0.000000 8 N 6.953533 2.254588 0.000000 9 N 7.612265 10.682373 12.666052 0.000000 10 C 3.231412 2.975144 4.500258 10.384975 0.000000 11 C 2.496324 4.452800 5.943365 10.050963 1.562185 12 C 3.578384 2.428357 3.609010 10.427821 1.547233 13 C 4.673096 3.425794 4.413717 11.829579 1.535099 14 C 3.026465 5.382759 7.028205 10.101627 2.553336 15 C 1.298573 4.886927 6.493565 8.872160 2.558257 16 C 5.522453 4.315649 4.695318 12.928545 2.577940 17 C 5.502025 3.708722 4.733276 12.225788 2.548383 18 C 1.377346 5.984854 7.748994 6.865691 4.442057 19 C 6.853260 5.239075 5.248129 14.226304 3.868046 20 C 6.837345 4.737832 5.279635 13.580001 3.844457 21 C 6.049398 2.198898 1.323978 12.262122 3.605413 22 C 2.314934 6.472788 7.941890 7.775207 4.817180 23 C 7.397788 5.390304 5.499131 14.499885 4.333218 24 C 2.453921 6.697928 8.592432 5.395662 5.551386 25 C 6.390948 1.323776 1.353400 11.713820 4.126990 26 C 3.744086 7.869265 9.650976 4.833085 6.837471 27 C 2.830060 6.511847 8.586851 4.834392 5.615296 28 C 4.878650 8.728101 10.575730 3.510943 7.937059 29 C 4.215344 7.521646 9.610497 3.512008 6.907439 30 C 5.072482 8.577245 10.561879 2.592093 7.972812 31 C 6.467293 9.708505 11.697538 1.163263 9.290411 32 H 3.329279 4.968001 6.101481 10.939750 2.143730 33 H 2.956726 2.732891 4.161231 9.451499 2.160266 34 H 4.061721 3.303249 3.920118 11.111837 2.194169 35 H 2.797752 5.289834 7.174561 9.319113 2.831701 36 H 4.064215 5.509615 6.985301 11.066958 2.767781 37 H 3.259632 6.386865 7.987355 10.143882 3.502204 38 H 3.785936 1.919979 4.054044 9.718800 1.934198 39 H 5.275926 3.553409 4.964680 11.525916 2.708999 40 H 7.584336 6.075600 5.804467 15.064491 4.730885 41 H 7.579718 5.313032 5.865490 13.991190 4.713960 42 H 6.402728 3.228132 2.152453 12.870271 4.015208 43 H 3.358863 7.332989 8.684142 7.746890 5.836766 44 H 7.093263 2.103200 2.150050 11.871316 4.960902 45 H 4.107998 8.274740 9.898404 5.633975 7.127704 46 H 2.448957 5.778976 7.937035 5.653882 4.836741 47 H 5.845270 9.672734 11.442741 3.493067 8.914878 48 H 4.844357 7.665630 9.815261 3.495148 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072613 0.000000 15 C 1.505741 2.908211 3.875162 2.487553 0.000000 16 C 3.159110 3.104631 1.395820 3.821698 4.490070 17 C 3.572177 3.639927 1.397055 3.632393 4.921107 18 C 3.675613 4.450134 5.912665 4.279811 2.220806 19 C 4.439441 4.407391 2.451825 4.840964 5.828234 20 C 4.746621 4.806241 2.442609 4.686508 6.173817 21 C 4.908732 2.534391 3.631212 6.127580 5.436776 22 C 3.914510 4.585316 6.196902 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181640 6.530932 24 C 4.941258 5.570843 7.049677 5.332984 3.584387 25 C 5.644148 3.478340 4.238320 6.573627 6.146579 26 C 6.171909 6.704404 8.343403 6.610254 4.731301 27 C 5.221576 5.827124 7.066212 5.376351 4.121959 28 C 7.363539 7.833060 9.447724 7.685345 5.978772 29 C 6.584059 7.093858 8.336223 6.648803 5.507581 30 C 7.546183 8.008624 9.450232 7.707402 6.308817 31 C 8.920647 9.330649 10.749545 9.013519 7.719386 32 H 1.094284 2.817332 2.632480 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147222 2.575834 34 H 2.767037 1.089875 2.829397 4.236646 3.128202 35 H 2.166450 4.186532 3.545121 1.090927 2.745895 36 H 2.172283 4.240319 2.699045 1.092994 3.442680 37 H 2.164430 4.703023 4.013326 1.093136 2.718925 38 H 3.222308 2.409238 2.735584 3.784004 3.750268 39 H 3.762286 3.871991 2.130501 3.646572 4.948965 40 H 5.149367 5.092273 3.427713 5.616210 6.467617 41 H 5.630706 5.713421 3.427732 5.394063 7.032026 42 H 5.101402 2.874430 3.939317 6.406787 5.623083 43 H 4.948723 5.464042 7.198745 5.796345 3.499027 44 H 6.490939 4.461331 5.036470 7.288204 6.982572 45 H 6.359224 6.877149 8.609999 6.919046 4.862487 46 H 4.568273 5.232676 6.222528 4.613670 3.713696 47 H 8.303203 8.733036 10.430764 8.661331 6.875692 48 H 7.046913 7.528483 8.586648 6.976516 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645338 6.824346 0.000000 19 C 1.385280 2.783565 8.004510 0.000000 20 C 2.759042 1.391704 8.158930 2.425417 0.000000 21 C 3.774554 4.309832 6.821805 4.537013 4.997865 22 C 6.661487 7.300765 1.373701 8.013831 8.566204 23 C 2.368844 2.386465 8.653490 1.387193 1.386322 24 C 7.920410 7.805583 1.470261 9.271662 9.174081 25 C 4.907324 4.345864 7.246321 5.580868 5.079927 26 C 9.131718 9.162863 2.511223 10.497484 10.528288 27 C 8.122981 7.588968 2.482009 9.424340 8.960023 28 C 10.328039 10.157970 3.780523 11.686274 11.536309 29 C 9.444115 8.757720 3.762024 10.728448 10.118425 30 C 10.474158 9.982416 4.273626 11.797287 11.356342 31 C 11.819746 11.200302 5.702437 13.128437 12.564507 32 H 2.737832 3.854104 4.308105 3.968230 4.821092 33 H 4.139578 4.492886 3.624111 5.471833 5.749615 34 H 2.893107 4.123966 4.788881 4.170150 5.118785 35 H 4.556722 3.846042 4.094833 5.575677 4.996005 36 H 3.357611 3.005543 5.346648 4.139222 3.846864 37 H 4.534867 4.633542 4.297238 5.496366 5.577596 38 H 4.024288 2.904979 4.934038 5.079957 4.225500 39 H 3.352229 1.084116 6.617688 3.867615 2.148756 40 H 2.153070 3.866932 8.654797 1.083423 3.411577 41 H 3.843104 2.165849 8.928299 3.401278 1.084143 42 H 3.706017 4.802229 7.096340 4.396594 5.369679 43 H 7.580040 8.340401 2.220075 8.921456 9.592405 44 H 5.794191 4.896804 7.949812 6.364290 5.537624 45 H 9.253830 9.553527 2.745283 10.622338 10.893371 46 H 7.362243 6.631075 2.669138 8.618315 7.990137 47 H 11.258349 11.187214 4.656184 12.625516 12.564444 48 H 9.784758 8.841053 4.629541 11.014228 10.168350 21 22 23 24 25 21 C 0.000000 22 C 6.877117 0.000000 23 C 5.075047 8.853528 0.000000 24 C 7.810732 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632437 7.934592 0.000000 26 C 8.856330 3.028206 11.109432 1.403498 9.054062 27 C 7.969909 3.776491 9.769564 1.403040 7.738177 28 C 9.891278 4.411628 12.214534 2.425657 9.875179 29 C 9.103150 4.958785 11.004294 2.426308 8.679203 30 C 10.008165 5.219717 12.172677 2.803570 9.709018 31 C 11.232571 6.624899 13.443410 4.232400 10.783160 32 H 4.949723 4.212608 4.840855 5.688374 6.038138 33 H 3.200445 3.825930 6.132690 4.648800 3.870787 34 H 2.647582 4.610471 5.110173 6.051187 4.137415 35 H 6.406693 4.867431 5.732626 4.897974 6.524116 36 H 6.152929 5.780641 4.320477 6.397091 6.580598 37 H 7.008952 4.632461 5.935240 5.357760 7.592184 38 H 3.678258 5.671192 5.128458 5.624177 3.141220 39 H 4.690853 7.285074 3.373465 7.429849 4.283886 40 H 5.049433 8.513277 2.162547 9.985755 6.330020 41 H 5.781454 9.439141 2.145188 9.847400 5.545491 42 H 1.081154 6.944920 5.170789 8.200702 3.149823 43 H 7.614246 1.080627 9.824753 2.948848 8.471826 44 H 3.135867 8.483302 6.223465 8.496787 1.081442 45 H 9.012364 2.731845 11.352547 2.165178 9.437435 46 H 7.364616 4.040696 8.865426 2.146876 7.025959 47 H 10.744917 5.071703 13.204333 3.408799 10.789418 48 H 9.427075 5.900525 11.158062 3.409678 8.775952 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809045 6.141433 8.076999 7.520687 8.393762 33 H 5.727816 4.960287 6.829798 6.198010 7.037666 34 H 7.077692 6.511655 8.297174 7.818524 8.630052 35 H 6.236074 4.686401 7.176622 5.873432 7.026249 36 H 7.691741 6.364645 8.751120 7.605349 8.718674 37 H 6.518078 5.549344 7.615804 6.801274 7.744466 38 H 6.947452 5.280456 7.802341 6.356131 7.549528 39 H 8.816789 7.033940 9.704061 8.110275 9.394668 40 H 11.152629 10.246975 12.390342 11.578504 12.591286 41 H 11.227040 9.502872 12.162328 10.583572 11.874596 42 H 9.177566 8.521205 10.292895 9.710336 10.540733 43 H 2.921154 4.322640 4.257231 5.323284 5.301068 44 H 9.614983 8.149975 10.323823 8.968898 10.031488 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355030 3.255471 0.000000 34 H 9.991148 2.608146 1.779345 0.000000 35 H 8.268160 3.059467 4.258624 4.745712 0.000000 36 H 9.998094 2.498178 4.714955 4.529431 1.776223 37 H 9.053846 2.475428 4.853188 4.878072 1.774293 38 H 8.716680 4.034416 2.596615 3.460216 3.486852 39 H 10.543833 4.313191 4.529719 4.582422 3.541077 40 H 13.949180 4.494022 6.149578 4.651187 6.446146 41 H 13.019927 5.800378 6.602955 6.118749 5.556916 42 H 11.811321 4.913809 3.583909 2.548083 6.842499 43 H 6.635637 5.145361 4.667418 5.392702 5.923649 44 H 11.008206 6.969264 4.765359 5.189587 7.119085 45 H 4.581514 6.841618 5.918656 7.088730 6.704738 46 H 4.597874 5.574042 4.486480 6.014001 3.823039 47 H 2.675310 8.954787 7.711441 9.131732 8.198052 48 H 2.675982 8.049683 6.697058 8.348069 6.086830 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986585 4.819064 0.000000 39 H 3.160647 4.704103 2.417849 0.000000 40 H 4.942983 6.141585 6.058145 4.950946 0.000000 41 H 4.516487 6.284111 4.774295 2.499650 4.300041 42 H 6.419893 7.186379 4.509239 5.359035 4.690374 43 H 6.815658 5.592484 6.666614 8.346196 9.352693 44 H 7.264377 8.337994 3.665571 4.669473 7.148536 45 H 8.005230 6.735910 7.466536 9.319498 11.188431 46 H 5.530263 4.930981 4.381836 6.019694 9.493499 47 H 9.738479 8.532534 8.828290 10.760035 13.291517 48 H 7.848831 7.210270 6.450149 8.087588 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242843 0.000000 43 H 10.484544 7.609245 0.000000 44 H 5.814437 4.166837 9.292435 0.000000 45 H 11.663851 9.210779 2.258241 10.081059 0.000000 46 H 8.486086 7.979982 4.793828 7.412975 4.297529 47 H 13.212367 11.098924 4.705963 11.244933 2.453101 48 H 10.529105 10.123553 6.345217 8.946805 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739913 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682099997 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2413 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2401 719. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 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 0.000000376 -0.000002917 -0.000002012 2 9 0.000000374 -0.000002043 -0.000000445 3 9 -0.000000290 0.000001361 0.000000287 4 8 -0.000000279 0.000001268 0.000000528 5 7 -0.000000065 -0.000001104 0.000003227 6 7 0.000000172 -0.000000263 -0.000001264 7 7 0.000000027 0.000000266 0.000003271 8 7 0.000000281 -0.000001114 0.000004977 9 7 -0.000000367 0.000002079 -0.000000573 10 6 -0.000000042 -0.000000019 0.000000240 11 6 -0.000000006 -0.000000231 -0.000001390 12 6 0.000000214 -0.000001210 0.000001269 13 6 -0.000000200 0.000000442 0.000000050 14 6 -0.000000079 0.000000965 -0.000002588 15 6 0.000000389 -0.000001028 -0.000001472 16 6 0.000000028 -0.000000648 -0.000000174 17 6 -0.000000174 0.000001812 0.000000730 18 6 -0.000000016 -0.000001085 -0.000001856 19 6 0.000000278 -0.000000351 0.000000077 20 6 -0.000000474 0.000002185 0.000000520 21 6 0.000000208 -0.000001442 0.000003545 22 6 0.000000656 -0.000002602 -0.000001783 23 6 -0.000000245 0.000001095 0.000000207 24 6 0.000000117 -0.000000463 -0.000001334 25 6 -0.000000566 0.000000668 0.000004954 26 6 0.000000285 -0.000001302 -0.000001558 27 6 -0.000000203 0.000001023 -0.000000939 28 6 0.000000184 -0.000000663 -0.000001306 29 6 -0.000000357 0.000001643 -0.000000657 30 6 -0.000000151 0.000000871 -0.000000967 31 6 -0.000000202 0.000001495 -0.000000759 32 1 0.000000302 -0.000001194 -0.000001864 33 1 0.000000201 -0.000001283 0.000001330 34 1 0.000000405 -0.000002195 0.000000885 35 1 -0.000000288 0.000001852 -0.000002199 36 1 -0.000000176 0.000001461 -0.000002501 37 1 -0.000000049 0.000000663 -0.000003682 38 1 -0.000000275 0.000001468 0.000001660 39 1 -0.000000492 0.000002689 0.000000734 40 1 0.000000200 -0.000001233 -0.000000340 41 1 -0.000000648 0.000003306 0.000000749 42 1 0.000000475 -0.000002623 0.000003239 43 1 0.000000755 -0.000003481 -0.000001948 44 1 -0.000000302 0.000001102 0.000005631 45 1 0.000000474 -0.000002422 -0.000001929 46 1 -0.000000231 0.000001637 -0.000000630 47 1 0.000000286 -0.000001264 -0.000001589 48 1 -0.000000511 0.000002829 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000060 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 -- 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 34 DE= -8.64D-12 DEPred=-6.49D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00232 0.00267 0.00337 0.00524 Eigenvalues --- 0.00621 0.00977 0.01315 0.01457 0.01491 Eigenvalues --- 0.01798 0.01899 0.01931 0.02051 0.02063 Eigenvalues --- 0.02125 0.02131 0.02158 0.02162 0.02172 Eigenvalues --- 0.02174 0.02189 0.02203 0.02207 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02290 0.02465 Eigenvalues --- 0.02506 0.02671 0.02906 0.03881 0.04741 Eigenvalues --- 0.04874 0.04924 0.05387 0.05598 0.05606 Eigenvalues --- 0.05694 0.05889 0.06132 0.06679 0.06985 Eigenvalues --- 0.07374 0.08196 0.08606 0.09337 0.12449 Eigenvalues --- 0.14613 0.15282 0.15595 0.15960 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16005 0.16011 Eigenvalues --- 0.16021 0.16096 0.16147 0.16969 0.17322 Eigenvalues --- 0.17966 0.18726 0.19888 0.21730 0.21986 Eigenvalues --- 0.22589 0.22700 0.23365 0.23677 0.24114 Eigenvalues --- 0.24129 0.24588 0.24721 0.24918 0.25009 Eigenvalues --- 0.25068 0.25640 0.25837 0.26194 0.26943 Eigenvalues --- 0.27107 0.28204 0.29341 0.29505 0.30903 Eigenvalues --- 0.32040 0.32838 0.33673 0.34439 0.34481 Eigenvalues --- 0.34504 0.34557 0.34812 0.34961 0.35298 Eigenvalues --- 0.35397 0.35407 0.35419 0.35482 0.35536 Eigenvalues --- 0.35552 0.35612 0.35693 0.35994 0.36076 Eigenvalues --- 0.36327 0.41311 0.41737 0.42339 0.42413 Eigenvalues --- 0.42853 0.44129 0.44824 0.45450 0.46239 Eigenvalues --- 0.46613 0.46945 0.47326 0.47457 0.47573 Eigenvalues --- 0.47904 0.48628 0.49286 0.49888 0.52105 Eigenvalues --- 0.53128 0.54101 0.55768 0.56570 0.61556 Eigenvalues --- 0.63752 0.66782 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.40593359D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.78338581D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005399 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04309 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.646125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717573 2.571022 2 9 0 -3.569017 -1.119695 1.742119 3 9 0 -7.011754 -1.113230 -1.426494 4 8 0 -0.871378 0.273059 -1.265561 5 7 0 -2.120319 2.042577 0.712814 6 7 0 1.547394 -1.021885 0.237511 7 7 0 -1.811948 2.737045 -0.404608 8 7 0 -3.472986 3.764857 0.721322 9 7 0 8.646046 0.961585 -1.665530 10 6 0 -1.558781 -0.215594 -0.141361 11 6 0 -0.888447 -1.567473 0.262986 12 6 0 -1.430067 0.804255 1.015044 13 6 0 -3.037045 -0.461440 -0.474263 14 6 0 -0.806245 -2.524842 -0.929133 15 6 0 0.476066 -1.387626 0.873735 16 6 0 -3.968786 -0.897414 0.469188 17 6 0 -3.518178 -0.259374 -1.770197 18 6 0 2.649620 -0.972649 1.061983 19 6 0 -5.304880 -1.123482 0.181532 20 6 0 -4.850666 -0.472846 -2.110413 21 6 0 -3.111887 2.667152 1.367516 22 6 0 2.402364 -1.318584 2.368218 23 6 0 -5.723350 -0.901786 -1.122323 24 6 0 3.944632 -0.566129 0.496868 25 6 0 -2.653380 3.757818 -0.355658 26 6 0 5.123512 -0.588430 1.258152 27 6 0 4.012542 -0.142359 -0.838920 28 6 0 6.332652 -0.196544 0.708005 29 6 0 5.216844 0.251250 -1.400588 30 6 0 6.386788 0.227284 -0.628466 31 6 0 7.632059 0.631944 -1.200400 32 1 0 -1.531295 -2.011229 1.029330 33 1 0 -0.370843 1.027299 1.166603 34 1 0 -1.849747 0.411545 1.941044 35 1 0 -0.150373 -2.115438 -1.698770 36 1 0 -1.797043 -2.688994 -1.360423 37 1 0 -0.407159 -3.490127 -0.606796 38 1 0 -1.063174 1.229307 -1.327851 39 1 0 -2.812923 0.067718 -2.525798 40 1 0 -5.990691 -1.460182 0.949712 41 1 0 -5.210864 -0.312614 -3.120338 42 1 0 -3.526541 2.297240 2.294943 43 1 0 3.085490 -1.357021 3.204649 44 1 0 -2.666579 4.519254 -1.123484 45 1 0 5.103883 -0.920106 2.290980 46 1 0 3.102758 -0.125640 -1.428305 47 1 0 7.237907 -0.218663 1.305273 48 1 0 5.258024 0.578594 -2.434090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437673 0.000000 3 F 8.751016 4.678951 0.000000 4 O 4.616143 4.273542 6.296977 0.000000 5 N 5.082000 3.627418 6.201766 2.933431 0.000000 6 N 2.562442 5.333955 8.719878 3.128348 4.803015 7 N 5.937870 4.750807 6.550332 2.774371 1.351300 8 N 7.162866 4.991002 6.397791 4.786306 2.189984 9 N 9.353282 12.851132 15.796478 9.550676 11.078794 10 C 3.865293 2.899302 5.673820 1.405393 2.478765 11 C 2.834074 3.094155 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918842 14 C 3.914420 4.091813 6.383444 2.818807 5.028329 15 C 1.750525 4.145911 7.837972 3.024908 4.305043 16 C 5.229846 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663104 18 C 2.538324 6.257449 9.977697 4.400759 5.653833 19 C 6.535783 2.334237 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663986 21 C 5.965189 3.832689 6.107924 4.205312 1.342362 22 C 1.712523 6.007408 10.152222 5.143448 5.873025 23 C 7.496820 3.590774 1.340602 4.994238 5.001883 24 C 3.979659 7.636230 11.137371 5.196570 6.605725 25 C 7.079832 5.387875 6.623385 4.018333 2.089938 26 C 4.704442 8.722186 12.439751 6.561249 7.726103 27 C 4.975675 8.068270 11.082551 4.920088 6.692817 28 C 6.079267 9.998233 13.545094 7.484219 8.744507 29 C 6.293516 9.431196 12.304515 6.089758 7.842785 30 C 6.767552 10.322408 13.489061 7.286217 8.801431 31 C 8.192397 11.712847 14.749170 8.511256 10.037886 32 H 2.768474 2.335639 6.072306 3.304540 4.108585 33 H 3.280483 3.894756 7.443636 2.595156 2.073012 34 H 3.418389 2.310878 6.349139 3.355398 2.059616 35 H 4.381660 4.951601 6.939532 2.532279 5.194758 36 H 4.783732 3.902353 5.447991 3.104772 5.175961 37 H 3.818116 4.597140 7.066981 3.848511 5.940294 38 H 5.212543 4.606711 6.393967 0.977280 2.437884 39 H 6.469521 4.494079 4.498143 2.323781 3.855953 40 H 6.937090 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458155 42 H 5.871822 3.461628 6.134094 4.881023 2.132005 43 H 2.447238 6.817462 11.111312 6.188436 6.698280 44 H 8.013491 6.389353 7.120200 4.612278 3.131186 45 H 4.435789 8.692542 12.674603 7.055236 7.966002 46 H 4.905847 7.453343 10.162612 3.997399 6.046990 47 H 6.778647 10.853216 14.536700 8.521237 9.645756 48 H 7.116990 9.911688 12.426784 6.247269 8.153906 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953502 2.254588 0.000000 9 N 7.612265 10.682313 12.665952 0.000000 10 C 3.231404 2.975141 4.500266 10.384957 0.000000 11 C 2.496325 4.452797 5.943371 10.050964 1.562185 12 C 3.578354 2.428357 3.609010 10.427766 1.547233 13 C 4.673093 3.425787 4.413735 11.829571 1.535099 14 C 3.026476 5.382752 7.028216 10.101647 2.553335 15 C 1.298573 4.886929 6.493560 8.872161 2.558258 16 C 5.522446 4.315641 4.695334 12.928530 2.577940 17 C 5.502030 3.708717 4.733302 12.225794 2.548383 18 C 1.377346 5.984840 7.748957 6.865691 4.442050 19 C 6.853256 5.239065 5.248149 14.226296 3.868046 20 C 6.837350 4.737824 5.279664 13.580013 3.844457 21 C 6.049364 2.198897 1.323978 12.262028 3.605422 22 C 2.314933 6.472797 7.941875 7.775209 4.817182 23 C 7.397789 5.390294 5.499157 14.499889 4.333218 24 C 2.453921 6.697897 8.592373 5.395663 5.551375 25 C 6.390924 1.323776 1.353399 11.713741 4.126993 26 C 3.744090 7.869190 9.650859 4.833085 6.837446 27 C 2.830057 6.511856 8.586840 4.834392 5.615299 28 C 4.878652 8.728021 10.575605 3.510943 7.937033 29 C 4.215341 7.521640 9.610468 3.512008 6.907437 30 C 5.072482 8.577196 10.561795 2.592093 7.972796 31 C 6.467293 9.708450 11.697444 1.163263 9.290394 32 H 3.329280 4.968002 6.101492 10.939752 2.143730 33 H 2.956687 2.732896 4.161225 9.451433 2.160266 34 H 4.061688 3.303249 3.920118 11.111777 2.194168 35 H 2.797759 5.289828 7.174572 9.319130 2.831703 36 H 4.064222 5.509600 6.985316 11.066975 2.767777 37 H 3.259655 6.386860 7.987364 10.143924 3.502203 38 H 3.785933 1.919977 4.054050 9.718779 1.934198 39 H 5.275933 3.553407 4.964706 11.525929 2.708999 40 H 7.584330 6.075590 5.804484 15.064479 4.730885 41 H 7.579727 5.313025 5.865522 13.991212 4.713961 42 H 6.402690 3.228131 2.152452 12.870167 4.015220 43 H 3.358863 7.333008 8.684133 7.746894 5.836771 44 H 7.093243 2.103200 2.150051 11.871239 4.960904 45 H 4.108005 8.274639 9.898252 5.633974 7.127672 46 H 2.448949 5.779035 7.937082 5.653882 4.836761 47 H 5.845273 9.672630 11.442581 3.493067 8.914846 48 H 4.844353 7.665651 9.815265 3.495149 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072621 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821713 4.490064 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450106 5.912660 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840981 5.828229 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908739 2.534391 3.631231 6.127591 5.436768 22 C 3.914509 4.585308 6.196899 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181655 6.530930 24 C 4.941259 5.570803 7.049671 5.332998 3.584387 25 C 5.644150 3.478341 4.238326 6.573629 6.146579 26 C 6.171914 6.704332 8.343385 6.610289 4.731304 27 C 5.221574 5.827113 7.066219 5.376344 4.121957 28 C 7.363543 7.832987 9.447706 7.685379 5.978774 29 C 6.584057 7.093837 8.336227 6.648802 5.507580 30 C 7.546184 8.008574 9.450225 7.707421 6.308817 31 C 8.920648 9.330596 10.749537 9.013538 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767036 1.089875 2.829397 4.236647 3.128190 35 H 2.166450 4.186527 3.545138 1.090927 2.745892 36 H 2.172283 4.240318 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222309 2.409240 2.735582 3.783996 3.750278 39 H 3.762283 3.871993 2.130501 3.646568 4.948970 40 H 5.149369 5.092272 3.427713 5.616230 6.467611 41 H 5.630705 5.713423 3.427732 5.394070 7.032030 42 H 5.101411 2.874430 3.939344 6.406805 5.623072 43 H 4.948722 5.464041 7.198743 5.796341 3.499027 44 H 6.490940 4.461332 5.036472 7.288203 6.982574 45 H 6.359234 6.877059 8.609974 6.919098 4.862493 46 H 4.568267 5.232701 6.222550 4.613637 3.713692 47 H 8.303209 8.732948 10.430740 8.661375 6.875695 48 H 7.046909 7.528480 8.586661 6.976501 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645327 6.824349 0.000000 19 C 1.385280 2.783564 8.004500 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774572 4.309857 6.821764 4.537034 4.997892 22 C 6.661475 7.300768 1.373701 8.013817 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920397 7.805588 1.470261 9.271653 9.174087 25 C 4.907326 4.345875 7.246298 5.580870 5.079936 26 C 9.131692 9.162858 2.511224 10.497464 10.528286 27 C 8.122982 7.588986 2.482009 9.424344 8.960043 28 C 10.328014 10.157966 3.780524 11.686254 11.536309 29 C 9.444114 8.757737 3.762024 10.728451 10.118445 30 C 10.474145 9.982422 4.273627 11.797278 11.356352 31 C 11.819732 11.200308 5.702437 13.128429 12.564518 32 H 2.737828 3.854095 4.308105 3.968223 4.821082 33 H 4.139577 4.492887 3.624077 5.471832 5.749616 34 H 2.893105 4.123966 4.788846 4.170148 5.118785 35 H 4.556743 3.846061 4.094837 5.575702 4.996029 36 H 3.357633 3.005540 5.346654 4.139248 3.846870 37 H 4.534875 4.633541 4.297257 5.496375 5.577598 38 H 4.024286 2.904976 4.934041 5.079953 4.225497 39 H 3.352229 1.084116 6.617697 3.867615 2.148756 40 H 2.153070 3.866932 8.654783 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706046 4.802261 7.096290 4.396628 5.369716 43 H 7.580026 8.340404 2.220076 8.921440 9.592404 44 H 5.794190 4.896810 7.949795 6.364289 5.537629 45 H 9.253797 9.553515 2.745286 10.622310 10.893362 46 H 7.362258 6.631106 2.669138 8.618331 7.990167 47 H 11.258317 11.187204 4.656185 12.625490 12.564439 48 H 9.784766 8.841078 4.629541 11.014239 10.168377 21 22 23 24 25 21 C 0.000000 22 C 6.877096 0.000000 23 C 5.075072 8.853520 0.000000 24 C 7.810671 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632442 7.934550 0.000000 26 C 8.856216 3.028204 11.109422 1.403498 9.053966 27 C 7.969893 3.776494 9.769577 1.403040 7.738180 28 C 9.891159 4.411627 12.214526 2.425657 9.875076 29 C 9.103117 4.958788 11.004307 2.426308 8.679189 30 C 10.008083 5.219719 12.172680 2.803571 9.708952 31 C 11.232482 6.624900 13.443414 4.232401 10.783086 32 H 4.949735 4.212606 4.840846 5.688375 6.038143 33 H 3.200439 3.825927 6.132690 4.648750 3.870787 34 H 2.647582 4.610452 5.110172 6.051142 4.137416 35 H 6.406703 4.867426 5.732653 4.897985 6.524120 36 H 6.152947 5.780640 4.320496 6.397102 6.580596 37 H 7.008961 4.632464 5.935247 5.357791 7.592186 38 H 3.678264 5.671211 5.128454 5.624172 3.141223 39 H 4.690876 7.285083 3.373465 7.429860 4.283899 40 H 5.049451 8.513259 2.162546 9.985742 6.330021 41 H 5.781483 9.439145 2.145188 9.847413 5.545502 42 H 1.081154 6.944888 5.170827 8.200633 3.149823 43 H 7.614231 1.080627 9.824744 2.948849 8.471836 44 H 3.135867 8.483308 6.223466 8.496750 1.081442 45 H 9.012218 2.731841 11.352530 2.165179 9.437309 46 H 7.364653 4.040700 8.865450 2.146876 7.026019 47 H 10.744768 5.071701 13.204320 3.408799 10.789284 48 H 9.427072 5.900529 11.158083 3.409678 8.775970 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809051 6.141430 8.077005 7.520685 8.393764 33 H 5.727730 4.960270 6.829711 6.197981 7.037604 34 H 7.077614 6.511638 8.297097 7.818498 8.629997 35 H 6.236105 4.686389 7.176652 5.873427 7.026264 36 H 7.691773 6.364636 8.751151 7.605344 8.718689 37 H 6.518143 5.549341 7.615868 6.801280 7.744504 38 H 6.947421 5.280474 7.802308 6.356140 7.549512 39 H 8.816790 7.033964 9.704064 8.110298 9.394680 40 H 11.152605 10.246976 12.390319 11.578504 12.591274 41 H 11.227046 9.502897 12.162337 10.583599 11.874614 42 H 9.177442 8.521180 10.292766 9.710294 10.540642 43 H 2.921149 4.322646 4.257229 5.323290 5.301071 44 H 9.614891 8.149986 10.323723 8.968891 10.031426 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354965 3.255479 0.000000 34 H 9.991090 2.608154 1.779345 0.000000 35 H 8.268176 3.059467 4.258611 4.745710 0.000000 36 H 9.998110 2.498181 4.714948 4.529437 1.776223 37 H 9.053887 2.475425 4.853184 4.878072 1.774293 38 H 8.716660 4.034416 2.596620 3.460218 3.486848 39 H 10.543845 4.313180 4.529721 4.582422 3.541090 40 H 13.949168 4.494018 6.149577 4.651185 6.446172 41 H 13.019947 5.800367 6.602957 6.118750 5.556941 42 H 11.811223 4.913826 3.583899 2.548083 6.842513 43 H 6.635640 5.145358 4.667424 5.392689 5.923641 44 H 11.008135 6.969267 4.765360 5.189587 7.119086 45 H 4.581514 6.841630 5.918549 7.088633 6.704784 46 H 4.597874 5.574035 4.486504 6.014015 3.822997 47 H 2.675310 8.954794 7.711337 9.131638 8.198092 48 H 2.675983 8.049678 6.697049 8.348060 6.086811 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986566 4.819059 0.000000 39 H 3.160628 4.704097 2.417847 0.000000 40 H 4.943014 6.141598 6.058141 4.950946 0.000000 41 H 4.516487 6.284112 4.774292 2.499650 4.300041 42 H 6.419922 7.186393 4.509246 5.359063 4.690405 43 H 6.815656 5.592481 6.666638 8.346207 9.352671 44 H 7.264370 8.337993 3.665573 4.669483 7.148533 45 H 8.005278 6.735999 7.466492 9.319493 11.188398 46 H 5.530229 4.930939 4.381890 6.019730 9.493513 47 H 9.738521 8.532615 8.828245 10.760032 13.291486 48 H 7.848812 7.210256 6.450173 8.087619 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242880 0.000000 43 H 10.484547 7.609215 0.000000 44 H 5.814445 4.166836 9.292451 0.000000 45 H 11.663850 9.210622 2.258228 10.080937 0.000000 46 H 8.486120 7.980008 4.793836 7.413043 4.297529 47 H 13.212371 11.098764 4.705959 11.244802 2.453100 48 H 10.529140 10.123541 6.345225 8.946832 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739907 0.0624902 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687113207 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000003 Rot= 1.000000 -0.000003 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 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 0.000000667 -0.000002803 -0.000001890 2 9 0.000000395 -0.000002072 -0.000000356 3 9 -0.000000240 0.000001381 0.000000267 4 8 -0.000000276 0.000001396 0.000000565 5 7 0.000000111 -0.000000769 0.000002733 6 7 0.000000049 -0.000000208 -0.000001399 7 7 -0.000000129 0.000000467 0.000003538 8 7 -0.000000074 -0.000000866 0.000004992 9 7 -0.000000335 0.000002043 -0.000000581 10 6 -0.000000017 0.000000158 0.000000194 11 6 0.000000174 -0.000000428 -0.000001484 12 6 0.000000177 -0.000001245 0.000001263 13 6 0.000000010 0.000000402 0.000000326 14 6 -0.000000147 0.000001023 -0.000002501 15 6 0.000000076 -0.000000946 -0.000001587 16 6 0.000000136 -0.000000619 -0.000000183 17 6 -0.000000431 0.000001864 0.000000411 18 6 0.000000395 -0.000001186 -0.000001388 19 6 -0.000000067 -0.000000378 -0.000000176 20 6 -0.000000377 0.000002197 0.000000544 21 6 0.000000171 -0.000001694 0.000003696 22 6 0.000000462 -0.000002550 -0.000001883 23 6 -0.000000170 0.000001032 0.000000362 24 6 0.000000079 -0.000000469 -0.000001340 25 6 -0.000000034 0.000000160 0.000004732 26 6 0.000000245 -0.000001304 -0.000001586 27 6 -0.000000151 0.000001009 -0.000000758 28 6 0.000000191 -0.000000626 -0.000001449 29 6 -0.000000300 0.000001711 -0.000000729 30 6 -0.000000157 0.000000809 -0.000000850 31 6 -0.000000252 0.000001528 -0.000000770 32 1 0.000000251 -0.000001216 -0.000001817 33 1 0.000000204 -0.000001343 0.000001291 34 1 0.000000406 -0.000002205 0.000000919 35 1 -0.000000285 0.000001841 -0.000002235 36 1 -0.000000210 0.000001417 -0.000002540 37 1 -0.000000016 0.000000618 -0.000003696 38 1 -0.000000292 0.000001388 0.000001721 39 1 -0.000000529 0.000002715 0.000000728 40 1 0.000000256 -0.000001233 -0.000000307 41 1 -0.000000602 0.000003296 0.000000815 42 1 0.000000398 -0.000002679 0.000003393 43 1 0.000000645 -0.000003518 -0.000002060 44 1 -0.000000356 0.000001167 0.000005652 45 1 0.000000491 -0.000002443 -0.000001966 46 1 -0.000000298 0.000001659 -0.000000699 47 1 0.000000258 -0.000001300 -0.000001607 48 1 -0.000000501 0.000002818 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 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 -- 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 35 DE= -7.28D-12 DEPred=-1.65D-11 R= 4.42D-01 Trust test= 4.42D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00244 0.00252 0.00338 0.00525 Eigenvalues --- 0.00623 0.00978 0.01326 0.01470 0.01491 Eigenvalues --- 0.01796 0.01901 0.01931 0.02051 0.02063 Eigenvalues --- 0.02125 0.02131 0.02159 0.02160 0.02172 Eigenvalues --- 0.02176 0.02189 0.02203 0.02207 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02290 0.02464 Eigenvalues --- 0.02506 0.02676 0.02905 0.03889 0.04806 Eigenvalues --- 0.04884 0.04924 0.05379 0.05599 0.05612 Eigenvalues --- 0.05693 0.05886 0.06148 0.06682 0.06990 Eigenvalues --- 0.07394 0.08184 0.08613 0.09336 0.12465 Eigenvalues --- 0.14596 0.15457 0.15606 0.15959 0.15999 Eigenvalues --- 0.16002 0.16002 0.16005 0.16006 0.16012 Eigenvalues --- 0.16023 0.16099 0.16144 0.16980 0.17368 Eigenvalues --- 0.17936 0.18732 0.19991 0.21755 0.21989 Eigenvalues --- 0.22628 0.22738 0.23363 0.23667 0.24119 Eigenvalues --- 0.24130 0.24586 0.24745 0.24918 0.25016 Eigenvalues --- 0.25079 0.25651 0.25854 0.26300 0.26955 Eigenvalues --- 0.27146 0.28228 0.29356 0.29512 0.31012 Eigenvalues --- 0.32065 0.32859 0.33640 0.34439 0.34485 Eigenvalues --- 0.34504 0.34553 0.34807 0.35004 0.35284 Eigenvalues --- 0.35398 0.35415 0.35430 0.35480 0.35535 Eigenvalues --- 0.35558 0.35613 0.35703 0.35991 0.36110 Eigenvalues --- 0.36342 0.41310 0.41714 0.42347 0.42558 Eigenvalues --- 0.42848 0.44222 0.44743 0.45468 0.46242 Eigenvalues --- 0.46626 0.46912 0.47341 0.47464 0.47585 Eigenvalues --- 0.47913 0.48641 0.49215 0.49932 0.51997 Eigenvalues --- 0.53088 0.54132 0.55756 0.56544 0.61489 Eigenvalues --- 0.63830 0.66745 1.26279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.85424646D-12. 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=T Rises=F RFO-DIIS coefs: 0.35058 0.64942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003534 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 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3.14087 -0.00000 0.00000 -0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 -0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 0.00001 0.00000 0.00001 0.01057 D103 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00001 0.00000 0.00001 -3.13158 D105 3.13808 0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00001 -0.00000 -0.00001 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.284408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717553 2.571034 2 9 0 -3.569021 -1.119688 1.742123 3 9 0 -7.011750 -1.113241 -1.426499 4 8 0 -0.871376 0.273054 -1.265558 5 7 0 -2.120322 2.042581 0.712805 6 7 0 1.547395 -1.021883 0.237517 7 7 0 -1.811944 2.737046 -0.404617 8 7 0 -3.472998 3.764854 0.721294 9 7 0 8.646045 0.961586 -1.665534 10 6 0 -1.558780 -0.215593 -0.141357 11 6 0 -0.888446 -1.567470 0.262998 12 6 0 -1.430070 0.804261 1.015043 13 6 0 -3.037044 -0.461443 -0.474261 14 6 0 -0.806245 -2.524847 -0.929115 15 6 0 0.476067 -1.387618 0.873746 16 6 0 -3.968786 -0.897413 0.469190 17 6 0 -3.518174 -0.259383 -1.770197 18 6 0 2.649622 -0.972644 1.061988 19 6 0 -5.304880 -1.123484 0.181532 20 6 0 -4.850661 -0.472858 -2.110415 21 6 0 -3.111900 2.667153 1.367495 22 6 0 2.402367 -1.318568 2.368225 23 6 0 -5.723347 -0.901795 -1.122325 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653382 3.757815 -0.355679 26 6 0 5.123525 -0.588496 1.258131 27 6 0 4.012529 -0.142295 -0.838900 28 6 0 6.332666 -0.196609 0.707983 29 6 0 5.216831 0.251314 -1.400569 30 6 0 6.386788 0.227284 -0.628468 31 6 0 7.632058 0.631944 -1.200403 32 1 0 -1.531294 -2.011221 1.029345 33 1 0 -0.370846 1.027307 1.166603 34 1 0 -1.849751 0.411556 1.941044 35 1 0 -0.150374 -2.115447 -1.698755 36 1 0 -1.797043 -2.689003 -1.360402 37 1 0 -0.407156 -3.490129 -0.606772 38 1 0 -1.063169 1.229303 -1.327852 39 1 0 -2.812917 0.067708 -2.525798 40 1 0 -5.990692 -1.460181 0.949712 41 1 0 -5.210856 -0.312631 -3.120342 42 1 0 -3.526560 2.297243 2.294920 43 1 0 3.085494 -1.356993 3.204656 44 1 0 -2.666578 4.519248 -1.123508 45 1 0 5.103906 -0.920229 2.290940 46 1 0 3.102736 -0.125527 -1.428269 47 1 0 7.237930 -0.218781 1.305234 48 1 0 5.258001 0.578709 -2.434055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.082000 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128345 4.803018 7 N 5.937866 4.750811 6.550338 2.774372 1.351300 8 N 7.162868 4.990999 6.397780 4.786302 2.189984 9 N 9.353280 12.851134 15.796474 9.550673 11.078795 10 C 3.865292 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419866 2.918842 14 C 3.914421 4.091810 6.383440 2.818809 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481341 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257454 9.977697 4.400756 5.653837 19 C 6.535787 2.334237 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965192 3.832684 6.107914 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143445 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137369 5.196567 6.605730 25 C 7.079830 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722200 12.439755 6.561258 7.726142 27 C 4.975674 8.068263 11.082542 4.920069 6.692782 28 C 6.079266 9.998245 13.545097 7.484227 8.744541 29 C 6.293515 9.431190 12.304506 6.089742 7.842755 30 C 6.767551 10.322411 13.489058 7.286214 8.801434 31 C 8.192395 11.712849 14.749166 8.511253 10.037887 32 H 2.768475 2.335639 6.072308 3.304540 4.108584 33 H 3.280481 3.894757 7.443637 2.595156 2.073012 34 H 3.418391 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951598 6.939525 2.532280 5.194758 36 H 4.783733 3.902347 5.447987 3.104777 5.175962 37 H 3.818117 4.597139 7.066980 3.848512 5.940294 38 H 5.212538 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458153 42 H 5.871828 3.461619 6.134078 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188431 6.698279 44 H 8.013488 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692563 12.674610 7.055253 7.966068 46 H 4.905846 7.453326 10.162598 3.997362 6.046919 47 H 6.778647 10.853234 14.536706 8.521251 9.645808 48 H 7.116989 9.911676 12.426771 6.247244 8.153852 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682308 12.665957 0.000000 10 C 3.231404 2.975143 4.500262 10.384957 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578358 2.428357 3.609010 10.427768 1.547233 13 C 4.673093 3.425791 4.413728 11.829569 1.535099 14 C 3.026474 5.382754 7.028212 10.101649 2.553335 15 C 1.298573 4.886927 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695328 12.928530 2.577940 17 C 5.502027 3.708721 4.733292 12.225790 2.548383 18 C 1.377346 5.984840 7.748964 6.865691 4.442051 19 C 6.853256 5.239070 5.248141 14.226295 3.868046 20 C 6.837348 4.737829 5.279653 13.580008 3.844457 21 C 6.049369 2.198897 1.323978 12.262034 3.605418 22 C 2.314934 6.472795 7.941881 7.775207 4.817182 23 C 7.397788 5.390300 5.499147 14.499885 4.333218 24 C 2.453921 6.697896 8.592382 5.395662 5.551375 25 C 6.390925 1.323776 1.353400 11.713739 4.126992 26 C 3.744087 7.869225 9.650910 4.833085 6.837458 27 C 2.830060 6.511812 8.586801 4.834392 5.615285 28 C 4.878651 8.728051 10.575652 3.510943 7.937043 29 C 4.215344 7.521600 9.610432 3.512008 6.907426 30 C 5.072483 8.577192 10.561801 2.592093 7.972796 31 C 6.467294 9.708446 11.697450 1.163263 9.290394 32 H 3.329280 4.968003 6.101488 10.939753 2.143730 33 H 2.956693 2.732893 4.161227 9.451436 2.160266 34 H 4.061693 3.303249 3.920119 11.111781 2.194169 35 H 2.797758 5.289829 7.174567 9.319132 2.831703 36 H 4.064221 5.509605 6.985310 11.066977 2.767778 37 H 3.259651 6.386861 7.987360 10.143924 3.502204 38 H 3.785929 1.919978 4.054047 9.718773 1.934199 39 H 5.275930 3.553409 4.964696 11.525922 2.708999 40 H 7.584331 6.075595 5.804477 15.064479 4.730885 41 H 7.579724 5.313030 5.865509 13.991204 4.713961 42 H 6.402697 3.228132 2.152452 12.870178 4.015215 43 H 3.358864 7.333001 8.684137 7.746890 5.836770 44 H 7.093243 2.103200 2.150051 11.871234 4.960903 45 H 4.107999 8.274701 9.898338 5.633974 7.127691 46 H 2.448956 5.778951 7.937000 5.653882 4.836733 47 H 5.845271 9.672680 11.442654 3.493067 8.914862 48 H 4.844356 7.665583 9.815197 3.495149 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746621 4.806242 2.442609 4.686516 6.173818 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181652 6.530931 24 C 4.941259 5.570808 7.049671 5.332996 3.584387 25 C 5.644150 3.478340 4.238325 6.573628 6.146578 26 C 6.171911 6.704363 8.343393 6.610270 4.731302 27 C 5.221577 5.827089 7.066208 5.376363 4.121959 28 C 7.363540 7.833013 9.447713 7.685364 5.978773 29 C 6.584060 7.093816 8.336217 6.648818 5.507581 30 C 7.546184 8.008577 9.450224 7.707421 6.308817 31 C 8.920648 9.330598 10.749535 9.013539 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745892 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149369 5.092272 3.427713 5.616226 6.467613 41 H 5.630705 5.713423 3.427732 5.394069 7.032029 42 H 5.101408 2.874431 3.939333 6.406799 5.623075 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461332 5.036472 7.288203 6.982572 45 H 6.359226 6.877110 8.609988 6.919064 4.862488 46 H 4.568273 5.232649 6.222529 4.613677 3.713695 47 H 8.303205 8.732987 10.430752 8.661352 6.875693 48 H 7.046914 7.528442 8.586645 6.976530 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824347 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774565 4.309847 6.821773 4.537025 4.997881 22 C 6.661479 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805585 1.470261 9.271654 9.174084 25 C 4.907326 4.345872 7.246301 5.580870 5.079934 26 C 9.131702 9.162862 2.511223 10.497472 10.528289 27 C 8.122974 7.588973 2.482009 9.424337 8.960031 28 C 10.328023 10.157970 3.780524 11.686261 11.536311 29 C 9.444106 8.757725 3.762024 10.728444 10.118434 30 C 10.474145 9.982418 4.273626 11.797278 11.356347 31 C 11.819732 11.200304 5.702437 13.128428 12.564513 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624083 5.471833 5.749616 34 H 2.893106 4.123967 4.788853 4.170149 5.118786 35 H 4.556738 3.846056 4.094836 5.575697 4.996024 36 H 3.357629 3.005541 5.346652 4.139243 3.846869 37 H 4.534873 4.633542 4.297253 5.496374 5.577598 38 H 4.024287 2.904979 4.934037 5.079955 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706034 4.802248 7.096303 4.396613 5.369701 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794192 4.896809 7.949796 6.364290 5.537629 45 H 9.253813 9.553524 2.745284 10.622323 10.893369 46 H 7.362240 6.631084 2.669138 8.618316 7.990149 47 H 11.258331 11.187211 4.656184 12.625501 12.564444 48 H 9.784752 8.841060 4.629541 11.014227 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075061 8.853523 0.000000 24 C 7.810682 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632441 7.934553 0.000000 26 C 8.856265 3.028204 11.109427 1.403498 9.054010 27 C 7.969860 3.776492 9.769568 1.403040 7.738136 28 C 9.891203 4.411626 12.214530 2.425657 9.875115 29 C 9.103088 4.958786 11.004298 2.426308 8.679148 30 C 10.008091 5.219717 12.172678 2.803570 9.708952 31 C 11.232489 6.624899 13.443411 4.232400 10.783085 32 H 4.949732 4.212607 4.840849 5.688375 6.038142 33 H 3.200442 3.825929 6.132690 4.648757 3.870787 34 H 2.647583 4.610458 5.110173 6.051148 4.137416 35 H 6.406698 4.867426 5.732647 4.897983 6.524117 36 H 6.152941 5.780640 4.320493 6.397100 6.580596 37 H 7.008957 4.632462 5.935246 5.357786 7.592185 38 H 3.678261 5.671205 5.128457 5.624168 3.141221 39 H 4.690867 7.285081 3.373465 7.429855 4.283896 40 H 5.049443 8.513264 2.162546 9.985744 6.330021 41 H 5.781471 9.439144 2.145188 9.847409 5.545499 42 H 1.081154 6.944900 5.170811 8.200647 3.149823 43 H 7.614237 1.080628 9.824747 2.948848 8.471833 44 H 3.135867 8.483307 6.223467 8.496751 1.081442 45 H 9.012299 2.731843 11.352539 2.165178 9.437384 46 H 7.364581 4.040697 8.865434 2.146876 7.025930 47 H 10.744835 5.071702 13.204327 3.408799 10.789347 48 H 9.427015 5.900526 11.158069 3.409678 8.775896 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141434 8.077002 7.520688 8.393765 33 H 5.727767 4.960241 6.829742 6.197958 7.037609 34 H 7.077645 6.511618 8.297123 7.818481 8.630002 35 H 6.236086 4.686411 7.176638 5.873446 7.026265 36 H 7.691756 6.364654 8.751137 7.605360 8.718690 37 H 6.518111 5.549368 7.615842 6.801304 7.744502 38 H 6.947438 5.280442 7.802321 6.356112 7.549506 39 H 8.816793 7.033950 9.704065 8.110284 9.394674 40 H 11.152614 10.246970 12.390326 11.578498 12.591275 41 H 11.227046 9.502886 12.162336 10.583587 11.874607 42 H 9.177494 8.521153 10.292813 9.710271 10.540655 43 H 2.921151 4.322642 4.257229 5.323284 5.301068 44 H 9.614934 8.149936 10.323761 8.968844 10.031423 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354969 3.255477 0.000000 34 H 9.991095 2.608153 1.779345 0.000000 35 H 8.268178 3.059467 4.258613 4.745710 0.000000 36 H 9.998112 2.498180 4.714950 4.529436 1.776223 37 H 9.053886 2.475426 4.853185 4.878072 1.774293 38 H 8.716654 4.034416 2.596617 3.460217 3.486849 39 H 10.543839 4.313182 4.529720 4.582422 3.541087 40 H 13.949169 4.494020 6.149578 4.651186 6.446166 41 H 13.019940 5.800370 6.602956 6.118750 5.556935 42 H 11.811235 4.913821 3.583904 2.548084 6.842508 43 H 6.635636 5.145360 4.667423 5.392692 5.923643 44 H 11.008131 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841621 5.918610 7.088684 6.704751 46 H 4.597874 5.574042 4.486442 6.013972 3.823044 47 H 2.675310 8.954790 7.711383 9.131678 8.198069 48 H 2.675982 8.049684 6.697007 8.348028 6.086843 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943008 6.141596 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509242 5.359052 4.690392 43 H 6.815656 5.592482 6.666630 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669480 7.148535 45 H 8.005246 6.735943 7.466523 9.319500 11.188412 46 H 5.530266 4.930998 4.381828 6.019706 9.493499 47 H 9.738499 8.532575 8.828269 10.760038 13.291498 48 H 7.848841 7.210298 6.450128 8.087599 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814444 4.166836 9.292446 0.000000 45 H 11.663854 9.210706 2.258236 10.081012 0.000000 46 H 8.486102 7.979945 4.793830 7.412948 4.297529 47 H 13.212374 11.098834 4.705960 11.244865 2.453101 48 H 10.529123 10.123491 6.345218 8.946750 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689008007 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3164 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 909. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 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 0.000000546 -0.000002852 -0.000001938 2 9 0.000000382 -0.000002049 -0.000000435 3 9 -0.000000268 0.000001374 0.000000272 4 8 -0.000000217 0.000001363 0.000000584 5 7 0.000000022 -0.000000846 0.000002807 6 7 0.000000011 -0.000000231 -0.000001284 7 7 -0.000000112 0.000000392 0.000003456 8 7 0.000000041 -0.000000980 0.000004995 9 7 -0.000000411 0.000002033 -0.000000561 10 6 -0.000000043 0.000000125 0.000000147 11 6 0.000000145 -0.000000399 -0.000001460 12 6 0.000000198 -0.000001212 0.000001251 13 6 -0.000000082 0.000000413 0.000000204 14 6 -0.000000128 0.000000978 -0.000002556 15 6 0.000000261 -0.000000922 -0.000001591 16 6 0.000000162 -0.000000641 -0.000000066 17 6 -0.000000359 0.000001856 0.000000511 18 6 0.000000225 -0.000001151 -0.000001570 19 6 0.000000047 -0.000000373 -0.000000072 20 6 -0.000000390 0.000002195 0.000000541 21 6 0.000000204 -0.000001555 0.000003654 22 6 0.000000527 -0.000002572 -0.000001812 23 6 -0.000000196 0.000001064 0.000000245 24 6 0.000000142 -0.000000470 -0.000001287 25 6 -0.000000169 0.000000286 0.000004842 26 6 0.000000277 -0.000001264 -0.000001584 27 6 -0.000000170 0.000000997 -0.000000874 28 6 0.000000112 -0.000000637 -0.000001367 29 6 -0.000000281 0.000001660 -0.000000685 30 6 -0.000000164 0.000000837 -0.000000947 31 6 -0.000000152 0.000001545 -0.000000776 32 1 0.000000259 -0.000001204 -0.000001806 33 1 0.000000232 -0.000001345 0.000001309 34 1 0.000000371 -0.000002231 0.000000937 35 1 -0.000000292 0.000001853 -0.000002211 36 1 -0.000000199 0.000001433 -0.000002525 37 1 -0.000000030 0.000000633 -0.000003692 38 1 -0.000000321 0.000001418 0.000001685 39 1 -0.000000519 0.000002706 0.000000743 40 1 0.000000230 -0.000001239 -0.000000307 41 1 -0.000000618 0.000003295 0.000000811 42 1 0.000000404 -0.000002663 0.000003363 43 1 0.000000676 -0.000003511 -0.000002034 44 1 -0.000000342 0.000001153 0.000005646 45 1 0.000000497 -0.000002423 -0.000001961 46 1 -0.000000293 0.000001631 -0.000000676 47 1 0.000000280 -0.000001273 -0.000001599 48 1 -0.000000498 0.000002805 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000021 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 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 36 DE= -3.00D-11 DEPred=-2.28D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00212 0.00257 0.00336 0.00520 Eigenvalues --- 0.00617 0.00978 0.01322 0.01462 0.01493 Eigenvalues --- 0.01797 0.01909 0.01938 0.02052 0.02063 Eigenvalues --- 0.02125 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02175 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02468 Eigenvalues --- 0.02506 0.02668 0.02910 0.03883 0.04753 Eigenvalues --- 0.04877 0.04926 0.05377 0.05597 0.05615 Eigenvalues --- 0.05693 0.05887 0.06142 0.06691 0.06984 Eigenvalues --- 0.07399 0.08210 0.08611 0.09338 0.12461 Eigenvalues --- 0.14592 0.15330 0.15586 0.15958 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16005 0.16011 Eigenvalues --- 0.16023 0.16095 0.16140 0.16935 0.17338 Eigenvalues --- 0.17986 0.18785 0.19815 0.21804 0.21982 Eigenvalues --- 0.22618 0.22706 0.23355 0.23707 0.24111 Eigenvalues --- 0.24137 0.24585 0.24726 0.24917 0.25014 Eigenvalues --- 0.25076 0.25646 0.25846 0.26202 0.26940 Eigenvalues --- 0.27116 0.28207 0.29281 0.29474 0.30973 Eigenvalues --- 0.32089 0.32817 0.33585 0.34438 0.34478 Eigenvalues --- 0.34508 0.34549 0.34804 0.34954 0.35295 Eigenvalues --- 0.35397 0.35405 0.35423 0.35479 0.35536 Eigenvalues --- 0.35554 0.35612 0.35692 0.35985 0.36082 Eigenvalues --- 0.36300 0.41252 0.41704 0.42343 0.42489 Eigenvalues --- 0.42855 0.44117 0.44804 0.45483 0.46248 Eigenvalues --- 0.46595 0.46860 0.47334 0.47447 0.47567 Eigenvalues --- 0.47915 0.48654 0.49261 0.49852 0.51995 Eigenvalues --- 0.53148 0.54156 0.55785 0.56583 0.61347 Eigenvalues --- 0.63726 0.66806 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.95150715D-13. 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=T Rises=F RFO-DIIS coefs: 0.59587 0.40413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 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2.07330 -0.00000 -0.00000 0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 -0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 0.00000 2.09104 A79 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80053 0.00000 -0.00000 0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.819018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717535 2.571036 2 9 0 -3.569023 -1.119700 1.742116 3 9 0 -7.011743 -1.113248 -1.426516 4 8 0 -0.871374 0.273071 -1.265548 5 7 0 -2.120336 2.042581 0.712821 6 7 0 1.547398 -1.021878 0.237516 7 7 0 -1.811956 2.737055 -0.404595 8 7 0 -3.473024 3.764845 0.721312 9 7 0 8.646057 0.961546 -1.665550 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888443 -1.567462 0.262997 12 6 0 -1.430079 0.804263 1.015053 13 6 0 -3.037042 -0.461439 -0.474263 14 6 0 -0.806239 -2.524834 -0.929119 15 6 0 0.476070 -1.387608 0.873745 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518170 -0.259372 -1.770198 18 6 0 2.649625 -0.972636 1.061988 19 6 0 -5.304878 -1.123493 0.181520 20 6 0 -4.850655 -0.472851 -2.110422 21 6 0 -3.111922 2.667142 1.367508 22 6 0 2.402368 -1.318553 2.368227 23 6 0 -5.723342 -0.901797 -1.122337 24 6 0 3.944638 -0.566127 0.496867 25 6 0 -2.653402 3.757818 -0.355656 26 6 0 5.123525 -0.588465 1.258137 27 6 0 4.012541 -0.142333 -0.838914 28 6 0 6.332667 -0.196588 0.707986 29 6 0 5.216845 0.251266 -1.400587 30 6 0 6.386797 0.227265 -0.628477 31 6 0 7.632069 0.631914 -1.200416 32 1 0 -1.531290 -2.011218 1.029343 33 1 0 -0.370856 1.027313 1.166618 34 1 0 -1.849760 0.411551 1.941051 35 1 0 -0.150371 -2.115429 -1.698759 36 1 0 -1.797037 -2.688993 -1.360406 37 1 0 -0.407146 -3.490116 -0.606780 38 1 0 -1.063172 1.229319 -1.327837 39 1 0 -2.812913 0.067726 -2.525795 40 1 0 -5.990691 -1.460198 0.949696 41 1 0 -5.210848 -0.312619 -3.120349 42 1 0 -3.526585 2.297223 2.294929 43 1 0 3.085495 -1.356979 3.204658 44 1 0 -2.666598 4.519256 -1.123480 45 1 0 5.103901 -0.920166 2.290958 46 1 0 3.102752 -0.125588 -1.428290 47 1 0 7.237927 -0.218737 1.305245 48 1 0 5.258019 0.578630 -2.434082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803029 7 N 5.937855 4.750811 6.550339 2.774374 1.351300 8 N 7.162859 4.990995 6.397771 4.786301 2.189984 9 N 9.353281 12.851146 15.796474 9.550680 11.078831 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678386 2.967378 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481339 17 C 6.259745 3.616504 3.612793 2.746579 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653846 19 C 6.535789 2.334238 2.345053 4.868300 4.521903 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832680 6.107906 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143440 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636242 11.137370 5.196569 6.605747 25 C 7.079820 5.387874 6.623380 4.018331 2.089938 26 C 4.704442 8.722204 12.439754 6.561254 7.726143 27 C 4.975674 8.068276 11.082545 4.920082 6.692825 28 C 6.079267 9.998251 13.545096 7.484225 8.744550 29 C 6.293515 9.431203 12.304508 6.089755 7.842800 30 C 6.767552 10.322421 13.489059 7.286220 8.801463 31 C 8.192396 11.712860 14.749167 8.511260 10.037920 32 H 2.768476 2.335638 6.072311 3.304541 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939518 2.532282 5.194759 36 H 4.783736 3.902340 5.447982 3.104782 5.175962 37 H 3.818125 4.597135 7.066978 3.848514 5.940294 38 H 5.212529 4.606711 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323782 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461613 6.134068 4.881017 2.132005 43 H 2.447238 6.817473 11.111318 6.188426 6.698278 44 H 8.013478 6.389353 7.120198 4.612277 3.131186 45 H 4.435788 8.692563 12.674609 7.055244 7.966052 46 H 4.905847 7.453342 10.162602 3.997386 6.046979 47 H 6.778647 10.853238 14.536704 8.521246 9.645808 48 H 7.116990 9.911692 12.426774 6.247264 8.153912 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612265 10.682344 12.666007 0.000000 10 C 3.231408 2.975144 4.500260 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578369 2.428357 3.609010 10.427794 1.547233 13 C 4.673095 3.425792 4.413723 11.829576 1.535099 14 C 3.026471 5.382756 7.028209 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695322 12.928538 2.577940 17 C 5.502028 3.708721 4.733285 12.225793 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442053 19 C 6.853258 5.239071 5.248134 14.226300 3.868046 20 C 6.837348 4.737830 5.279644 13.580009 3.844457 21 C 6.049381 2.198897 1.323978 12.262078 3.605416 22 C 2.314934 6.472791 7.941883 7.775208 4.817181 23 C 7.397789 5.390300 5.499138 14.499888 4.333218 24 C 2.453921 6.697912 8.592404 5.395663 5.551380 25 C 6.390936 1.323776 1.353400 11.713783 4.126991 26 C 3.744088 7.869222 9.650914 4.833085 6.837458 27 C 2.830058 6.511857 8.586852 4.834392 5.615300 28 C 4.878651 8.728057 10.575666 3.510943 7.937045 29 C 4.215342 7.521648 9.610490 3.512008 6.907440 30 C 5.072482 8.577221 10.561840 2.592093 7.972804 31 C 6.467294 9.708478 11.697495 1.163263 9.290403 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956706 2.732892 4.161229 9.451466 2.160266 34 H 4.061704 3.303249 3.920118 11.111807 2.194169 35 H 2.797756 5.289832 7.174565 9.319121 2.831702 36 H 4.064219 5.509609 6.985306 11.066967 2.767779 37 H 3.259644 6.386863 7.987358 10.143903 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934198 39 H 5.275930 3.553410 4.964689 11.525924 2.708999 40 H 7.584333 6.075595 5.804470 15.064486 4.730885 41 H 7.579723 5.313030 5.865500 13.991203 4.713961 42 H 6.402709 3.228132 2.152452 12.870223 4.015212 43 H 3.358863 7.332997 8.684138 7.746892 5.836768 44 H 7.093253 2.103200 2.150051 11.871280 4.960903 45 H 4.108002 8.274681 9.898321 5.633974 7.127685 46 H 2.448953 5.779016 7.937070 5.653882 4.836755 47 H 5.845272 9.672675 11.442657 3.493067 8.914860 48 H 4.844355 7.665649 9.815274 3.495149 7.235755 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436771 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570823 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171912 6.704365 8.343393 6.610274 4.731303 27 C 5.221575 5.827122 7.066217 5.376345 4.121958 28 C 7.363541 7.833021 9.447714 7.685364 5.978773 29 C 6.584058 7.093850 8.336227 6.648800 5.507580 30 C 7.546183 8.008599 9.450229 7.707412 6.308817 31 C 8.920647 9.330623 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939326 6.406794 5.623077 43 H 4.948722 5.464041 7.198743 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359230 6.877098 8.609984 6.919076 4.862490 46 H 4.568270 5.232695 6.222542 4.613649 3.713693 47 H 8.303206 8.732988 10.430750 8.661355 6.875694 48 H 7.046911 7.528486 8.586657 6.976506 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774559 4.309840 6.821785 4.537018 4.997874 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271657 9.174084 25 C 4.907324 4.345868 7.246310 5.580867 5.079930 26 C 9.131704 9.162860 2.511223 10.497473 10.528287 27 C 8.122983 7.588979 2.482009 9.424343 8.960035 28 C 10.328026 10.157968 3.780524 11.686263 11.536309 29 C 9.444116 8.757730 3.762024 10.728451 10.118436 30 C 10.474152 9.982420 4.273626 11.797283 11.356348 31 C 11.819740 11.200306 5.702437 13.128434 12.564514 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624093 5.471832 5.749615 34 H 2.893107 4.123966 4.788862 4.170149 5.118786 35 H 4.556733 3.846052 4.094836 5.575690 4.996018 36 H 3.357623 3.005543 5.346651 4.139236 3.846868 37 H 4.534871 4.633542 4.297248 5.496371 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706025 4.802240 7.096316 4.396603 5.369691 43 H 7.580032 8.340403 2.220076 8.921447 9.592404 44 H 5.794190 4.896806 7.949804 6.364288 5.537625 45 H 9.253811 9.553520 2.745285 10.622323 10.893366 46 H 7.362253 6.631093 2.669138 8.618325 7.990155 47 H 11.258332 11.187208 4.656184 12.625502 12.564441 48 H 9.784764 8.841068 4.629541 11.014236 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810703 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632437 7.934571 0.000000 26 C 8.856270 3.028204 11.109426 1.403498 9.054010 27 C 7.969907 3.776493 9.769572 1.403040 7.738185 28 C 9.891217 4.411627 12.214530 2.425657 9.875125 29 C 9.103140 4.958787 11.004302 2.426308 8.679203 30 C 10.008127 5.219718 12.172680 2.803571 9.708987 31 C 11.232529 6.624900 13.443413 4.232401 10.783125 32 H 4.949727 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648775 3.870787 34 H 2.647582 4.610459 5.110173 6.051163 4.137415 35 H 6.406697 4.867429 5.732640 4.897980 6.524118 36 H 6.152936 5.780641 4.320488 6.397097 6.580597 37 H 7.008955 4.632463 5.935245 5.357776 7.592185 38 H 3.678260 5.671200 5.128457 5.624174 3.141222 39 H 4.690862 7.285079 3.373465 7.429855 4.283892 40 H 5.049437 8.513268 2.162547 9.985748 6.330019 41 H 5.781464 9.439143 2.145188 9.847407 5.545495 42 H 1.081154 6.944904 5.170801 8.200669 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483304 6.223464 8.496769 1.081442 45 H 9.012285 2.731842 11.352537 2.165178 9.437364 46 H 7.364645 4.040698 8.865440 2.146876 7.026001 47 H 10.744838 5.071702 13.204326 3.408799 10.789345 48 H 9.427083 5.900527 11.158075 3.409678 8.775972 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520685 8.393763 33 H 5.727769 4.960282 6.829751 6.197999 7.037635 34 H 7.077649 6.511649 8.297132 7.818513 8.630023 35 H 6.236091 4.686393 7.176639 5.873428 7.026257 36 H 7.691759 6.364639 8.751137 7.605345 8.718682 37 H 6.518114 5.549339 7.615839 6.801274 7.744485 38 H 6.947433 5.280468 7.802322 6.356138 7.549520 39 H 8.816789 7.033954 9.704062 8.110289 9.394675 40 H 11.152616 10.246977 12.390330 11.578505 12.591281 41 H 11.227043 9.502887 12.162333 10.583587 11.874606 42 H 9.177502 8.521199 10.292829 9.710321 10.540691 43 H 2.921151 4.322644 4.257230 5.323287 5.301070 44 H 9.614933 8.149987 10.323770 8.968902 10.031459 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354998 3.255475 0.000000 34 H 9.991119 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258618 4.745711 0.000000 36 H 9.998102 2.498180 4.714952 4.529434 1.776222 37 H 9.053866 2.475427 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460216 3.486851 39 H 10.543841 4.313186 4.529720 4.582422 3.541085 40 H 13.949175 4.494021 6.149578 4.651186 6.446160 41 H 13.019938 5.800373 6.602955 6.118750 5.556930 42 H 11.811276 4.913815 3.583906 2.548084 6.842504 43 H 6.635639 5.145359 4.667421 5.392693 5.923645 44 H 11.008173 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841624 5.918596 7.088675 6.704765 46 H 4.597874 5.574038 4.486499 6.014013 3.823013 47 H 2.675311 8.954791 7.711384 9.131680 8.198075 48 H 2.675982 8.049680 6.697059 8.348068 6.086817 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942999 6.141592 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419904 7.186383 4.509241 5.359045 4.690382 43 H 6.815657 5.592483 6.666625 8.346202 9.352681 44 H 7.264374 8.337994 3.665573 4.669478 7.148533 45 H 8.005257 6.735960 7.466509 9.319494 11.188413 46 H 5.530242 4.930954 4.381870 6.019715 9.493508 47 H 9.738503 8.532579 8.828264 10.760033 13.291500 48 H 7.848819 7.210258 6.450166 8.087607 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814440 4.166836 9.292442 0.000000 45 H 11.663850 9.210695 2.258233 10.080989 0.000000 46 H 8.486105 7.980005 4.793832 7.413021 4.297529 47 H 13.212369 11.098840 4.705961 11.244861 2.453101 48 H 10.529125 10.123556 6.345221 8.946831 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685320434 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 767. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 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 0.000000595 -0.000002850 -0.000002008 2 9 0.000000385 -0.000002051 -0.000000409 3 9 -0.000000232 0.000001372 0.000000289 4 8 -0.000000283 0.000001348 0.000000548 5 7 0.000000165 -0.000000870 0.000002706 6 7 0.000000209 -0.000000231 -0.000001418 7 7 -0.000000251 0.000000364 0.000003569 8 7 0.000000006 -0.000000783 0.000004961 9 7 -0.000000376 0.000002058 -0.000000569 10 6 -0.000000007 0.000000094 0.000000225 11 6 0.000000059 -0.000000303 -0.000001495 12 6 0.000000148 -0.000001123 0.000001308 13 6 -0.000000059 0.000000427 0.000000157 14 6 -0.000000107 0.000000984 -0.000002537 15 6 0.000000121 -0.000001060 -0.000001417 16 6 0.000000051 -0.000000678 -0.000000076 17 6 -0.000000359 0.000001838 0.000000504 18 6 0.000000255 -0.000001124 -0.000001419 19 6 0.000000092 -0.000000357 -0.000000079 20 6 -0.000000450 0.000002172 0.000000580 21 6 0.000000263 -0.000001745 0.000003733 22 6 0.000000532 -0.000002589 -0.000001897 23 6 -0.000000190 0.000001092 0.000000219 24 6 0.000000121 -0.000000468 -0.000001334 25 6 -0.000000083 0.000000236 0.000004738 26 6 0.000000195 -0.000001304 -0.000001600 27 6 -0.000000187 0.000000999 -0.000000818 28 6 0.000000140 -0.000000716 -0.000001216 29 6 -0.000000450 0.000001675 -0.000000760 30 6 -0.000000212 0.000000828 -0.000000909 31 6 -0.000000017 0.000001581 -0.000000850 32 1 0.000000262 -0.000001206 -0.000001827 33 1 0.000000193 -0.000001321 0.000001315 34 1 0.000000389 -0.000002235 0.000000934 35 1 -0.000000274 0.000001866 -0.000002225 36 1 -0.000000206 0.000001448 -0.000002515 37 1 -0.000000029 0.000000641 -0.000003682 38 1 -0.000000280 0.000001423 0.000001664 39 1 -0.000000496 0.000002694 0.000000740 40 1 0.000000231 -0.000001232 -0.000000317 41 1 -0.000000614 0.000003297 0.000000802 42 1 0.000000380 -0.000002664 0.000003389 43 1 0.000000663 -0.000003488 -0.000002059 44 1 -0.000000356 0.000001164 0.000005642 45 1 0.000000498 -0.000002436 -0.000001972 46 1 -0.000000261 0.000001667 -0.000000663 47 1 0.000000310 -0.000001283 -0.000001610 48 1 -0.000000486 0.000002851 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000038 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 21 37 DE= 4.05D-11 DEPred=-7.82D-12 R=-5.18D+00 Trust test=-5.18D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00240 0.00295 0.00345 0.00519 Eigenvalues --- 0.00621 0.00978 0.01329 0.01466 0.01489 Eigenvalues --- 0.01797 0.01889 0.01934 0.02051 0.02063 Eigenvalues --- 0.02125 0.02131 0.02159 0.02160 0.02172 Eigenvalues --- 0.02174 0.02189 0.02203 0.02207 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02466 Eigenvalues --- 0.02506 0.02668 0.02903 0.03881 0.04762 Eigenvalues --- 0.04869 0.04923 0.05363 0.05598 0.05602 Eigenvalues --- 0.05692 0.05882 0.06168 0.06698 0.06999 Eigenvalues --- 0.07389 0.08150 0.08608 0.09334 0.12439 Eigenvalues --- 0.14582 0.15257 0.15596 0.15960 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16024 0.16091 0.16139 0.16953 0.17330 Eigenvalues --- 0.17925 0.18706 0.20051 0.21641 0.21978 Eigenvalues --- 0.22579 0.22705 0.23355 0.23646 0.24125 Eigenvalues --- 0.24138 0.24580 0.24739 0.24920 0.25017 Eigenvalues --- 0.25071 0.25656 0.25856 0.26246 0.26926 Eigenvalues --- 0.27150 0.28209 0.29352 0.29490 0.30881 Eigenvalues --- 0.32068 0.32833 0.33674 0.34438 0.34480 Eigenvalues --- 0.34503 0.34550 0.34811 0.34979 0.35283 Eigenvalues --- 0.35398 0.35412 0.35424 0.35483 0.35535 Eigenvalues --- 0.35554 0.35613 0.35687 0.35985 0.36083 Eigenvalues --- 0.36340 0.41236 0.41695 0.42346 0.42470 Eigenvalues --- 0.42852 0.44152 0.44759 0.45472 0.46251 Eigenvalues --- 0.46634 0.46912 0.47353 0.47465 0.47585 Eigenvalues --- 0.47909 0.48654 0.49100 0.49911 0.51900 Eigenvalues --- 0.53090 0.54102 0.55723 0.56543 0.61382 Eigenvalues --- 0.63849 0.66797 1.26176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.40728343D-12. 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=T Rises=F RFO-DIIS coefs: 0.43458 0.56542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.745197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717551 2.571033 2 9 0 -3.569021 -1.119691 1.742121 3 9 0 -7.011749 -1.113243 -1.426501 4 8 0 -0.871376 0.273059 -1.265556 5 7 0 -2.120325 2.042581 0.712809 6 7 0 1.547395 -1.021882 0.237516 7 7 0 -1.811948 2.737047 -0.404612 8 7 0 -3.473003 3.764853 0.721300 9 7 0 8.646048 0.961577 -1.665537 10 6 0 -1.558781 -0.215591 -0.141357 11 6 0 -0.888446 -1.567468 0.262997 12 6 0 -1.430072 0.804261 1.015045 13 6 0 -3.037044 -0.461442 -0.474262 14 6 0 -0.806243 -2.524843 -0.929118 15 6 0 0.476068 -1.387616 0.873744 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518174 -0.259380 -1.770197 18 6 0 2.649623 -0.972643 1.061988 19 6 0 -5.304879 -1.123486 0.181529 20 6 0 -4.850660 -0.472856 -2.110416 21 6 0 -3.111903 2.667151 1.367500 22 6 0 2.402367 -1.318566 2.368225 23 6 0 -5.723346 -0.901795 -1.122327 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653387 3.757816 -0.355672 26 6 0 5.123524 -0.588484 1.258134 27 6 0 4.012533 -0.142309 -0.838904 28 6 0 6.332665 -0.196600 0.707985 29 6 0 5.216835 0.251298 -1.400575 30 6 0 6.386790 0.227280 -0.628469 31 6 0 7.632061 0.631937 -1.200405 32 1 0 -1.531293 -2.011221 1.029343 33 1 0 -0.370848 1.027308 1.166606 34 1 0 -1.849753 0.411554 1.941045 35 1 0 -0.150373 -2.115442 -1.698758 36 1 0 -1.797041 -2.689000 -1.360405 37 1 0 -0.407154 -3.490125 -0.606776 38 1 0 -1.063171 1.229307 -1.327849 39 1 0 -2.812917 0.067712 -2.525797 40 1 0 -5.990691 -1.460185 0.949709 41 1 0 -5.210856 -0.312627 -3.120343 42 1 0 -3.526563 2.297239 2.294924 43 1 0 3.085493 -1.356993 3.204656 44 1 0 -2.666583 4.519251 -1.123500 45 1 0 5.103903 -0.920206 2.290948 46 1 0 3.102741 -0.125549 -1.428276 47 1 0 7.237928 -0.218762 1.305240 48 1 0 5.258007 0.578682 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128346 4.803020 7 N 5.937864 4.750810 6.550337 2.774372 1.351300 8 N 7.162866 4.990998 6.397780 4.786302 2.189984 9 N 9.353281 12.851137 15.796475 9.550675 11.078804 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091810 6.383440 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257454 9.977697 4.400757 5.653839 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965190 3.832684 6.107914 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143445 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137370 5.196569 6.605734 25 C 7.079828 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722199 12.439755 6.561257 7.726140 27 C 4.975674 8.068266 11.082544 4.920074 6.692795 28 C 6.079266 9.998245 13.545097 7.484226 8.744540 29 C 6.293515 9.431193 12.304508 6.089747 7.842768 30 C 6.767551 10.322412 13.489059 7.286216 8.801440 31 C 8.192396 11.712852 14.749167 8.511256 10.037895 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951597 6.939525 2.532280 5.194758 36 H 4.783734 3.902347 5.447986 3.104777 5.175962 37 H 3.818119 4.597138 7.066979 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461619 6.134078 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188431 6.698280 44 H 8.013486 6.389354 7.120201 4.612277 3.131186 45 H 4.435788 8.692561 12.674609 7.055251 7.966059 46 H 4.905846 7.453331 10.162600 3.997371 6.046938 47 H 6.778647 10.853233 14.536705 8.521249 9.645805 48 H 7.116989 9.911680 12.426773 6.247251 8.153869 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953508 2.254588 0.000000 9 N 7.612266 10.682318 12.665968 0.000000 10 C 3.231405 2.975143 4.500263 10.384959 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427774 1.547233 13 C 4.673093 3.425791 4.413728 11.829571 1.535099 14 C 3.026474 5.382754 7.028212 10.101646 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695327 12.928532 2.577940 17 C 5.502028 3.708720 4.733292 12.225792 2.548383 18 C 1.377346 5.984842 7.748966 6.865691 4.442052 19 C 6.853256 5.239069 5.248141 14.226296 3.868046 20 C 6.837348 4.737829 5.279653 13.580009 3.844457 21 C 6.049371 2.198897 1.323978 12.262044 3.605418 22 C 2.314934 6.472795 7.941881 7.775207 4.817182 23 C 7.397789 5.390299 5.499146 14.499887 4.333218 24 C 2.453921 6.697900 8.592386 5.395663 5.551376 25 C 6.390928 1.323776 1.353400 11.713750 4.126992 26 C 3.744088 7.869222 9.650907 4.833086 6.837457 27 C 2.830059 6.511826 8.586815 4.834392 5.615290 28 C 4.878651 8.728051 10.575651 3.510944 7.937043 29 C 4.215343 7.521614 9.610448 3.512008 6.907430 30 C 5.072482 8.577200 10.561810 2.592093 7.972798 31 C 6.467294 9.708454 11.697459 1.163263 9.290396 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956695 2.732893 4.161228 9.451443 2.160266 34 H 4.061695 3.303249 3.920119 11.111787 2.194169 35 H 2.797758 5.289830 7.174567 9.319130 2.831703 36 H 4.064221 5.509605 6.985310 11.066975 2.767778 37 H 3.259650 6.386861 7.987360 10.143919 3.502204 38 H 3.785931 1.919978 4.054047 9.718778 1.934198 39 H 5.275931 3.553409 4.964696 11.525924 2.708999 40 H 7.584331 6.075594 5.804477 15.064481 4.730885 41 H 7.579724 5.313030 5.865509 13.991206 4.713961 42 H 6.402699 3.228132 2.152452 12.870187 4.015215 43 H 3.358863 7.333002 8.684137 7.746891 5.836770 44 H 7.093245 2.103200 2.150051 11.871246 4.960903 45 H 4.108000 8.274693 9.898328 5.633974 7.127689 46 H 2.448954 5.778972 7.937022 5.653883 4.836740 47 H 5.845271 9.672676 11.442649 3.493067 8.914860 48 H 4.844356 7.665603 9.815220 3.495149 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450112 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570811 7.049672 5.332995 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704361 8.343393 6.610272 4.731302 27 C 5.221576 5.827098 7.066211 5.376357 4.121959 28 C 7.363541 7.833013 9.447713 7.685365 5.978773 29 C 6.584059 7.093826 8.336220 6.648813 5.507581 30 C 7.546184 8.008582 9.450225 7.707419 6.308817 31 C 8.920648 9.330604 10.749537 9.013537 7.719387 32 H 1.094284 2.817337 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616225 6.467612 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101408 2.874430 3.939333 6.406799 5.623075 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461332 5.036472 7.288203 6.982572 45 H 6.359228 6.877103 8.609986 6.919069 4.862489 46 H 4.568272 5.232663 6.222533 4.613668 3.713694 47 H 8.303206 8.732984 10.430751 8.661354 6.875694 48 H 7.046912 7.528455 8.586649 6.976522 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774565 4.309847 6.821775 4.537025 4.997882 22 C 6.661478 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805586 1.470261 9.271655 9.174085 25 C 4.907325 4.345872 7.246303 5.580870 5.079933 26 C 9.131702 9.162862 2.511223 10.497471 10.528289 27 C 8.122976 7.588976 2.482009 9.424339 8.960034 28 C 10.328023 10.157970 3.780524 11.686261 11.536311 29 C 9.444109 8.757728 3.762024 10.728446 10.118436 30 C 10.474147 9.982419 4.273626 11.797279 11.356349 31 C 11.819734 11.200305 5.702437 13.128430 12.564514 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624085 5.471832 5.749616 34 H 2.893106 4.123966 4.788854 4.170149 5.118786 35 H 4.556738 3.846056 4.094836 5.575696 4.996023 36 H 3.357628 3.005541 5.346652 4.139242 3.846869 37 H 4.534873 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706034 4.802248 7.096304 4.396613 5.369701 43 H 7.580030 8.340404 2.220076 8.921444 9.592405 44 H 5.794191 4.896809 7.949798 6.364290 5.537628 45 H 9.253811 9.553523 2.745284 10.622322 10.893368 46 H 7.362245 6.631088 2.669138 8.618319 7.990152 47 H 11.258330 11.187211 4.656184 12.625500 12.564443 48 H 9.784756 8.841064 4.629541 11.014230 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075061 8.853522 0.000000 24 C 7.810685 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632441 7.934557 0.000000 26 C 8.856262 3.028204 11.109426 1.403498 9.054007 27 C 7.969873 3.776492 9.769570 1.403040 7.738151 28 C 9.891203 4.411627 12.214530 2.425657 9.875115 29 C 9.103102 4.958786 11.004300 2.426308 8.679164 30 C 10.008099 5.219717 12.172679 2.803571 9.708960 31 C 11.232497 6.624899 13.443412 4.232401 10.783095 32 H 4.949731 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648760 3.870787 34 H 2.647583 4.610458 5.110172 6.051151 4.137416 35 H 6.406699 4.867427 5.732646 4.897983 6.524118 36 H 6.152941 5.780640 4.320492 6.397100 6.580597 37 H 7.008957 4.632462 5.935246 5.357784 7.592185 38 H 3.678261 5.671205 5.128456 5.624170 3.141222 39 H 4.690867 7.285081 3.373465 7.429856 4.283895 40 H 5.049443 8.513264 2.162547 9.985745 6.330021 41 H 5.781471 9.439144 2.145188 9.847409 5.545499 42 H 1.081154 6.944900 5.170811 8.200650 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471833 44 H 3.135867 8.483307 6.223467 8.496756 1.081442 45 H 9.012290 2.731843 11.352538 2.165178 9.437375 46 H 7.364601 4.040698 8.865437 2.146876 7.025953 47 H 10.744830 5.071702 13.204327 3.408799 10.789343 48 H 9.427034 5.900526 11.158072 3.409678 8.775919 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520687 8.393764 33 H 5.727765 4.960252 6.829741 6.197968 7.037614 34 H 7.077644 6.511626 8.297123 7.818489 8.630006 35 H 6.236089 4.686405 7.176639 5.873440 7.026263 36 H 7.691758 6.364649 8.751138 7.605355 8.718688 37 H 6.518114 5.549360 7.615843 6.801296 7.744498 38 H 6.947436 5.280451 7.802321 6.356120 7.549511 39 H 8.816793 7.033953 9.704065 8.110287 9.394676 40 H 11.152613 10.246972 12.390326 11.578500 12.591276 41 H 11.227046 9.502887 12.162336 10.583589 11.874608 42 H 9.177491 8.521165 10.292812 9.710283 10.540661 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614931 8.149952 10.323761 8.968861 10.031432 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354975 3.255477 0.000000 34 H 9.991100 2.608152 1.779345 0.000000 35 H 8.268176 3.059467 4.258614 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776223 37 H 9.053882 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486849 39 H 10.543841 4.313183 4.529720 4.582422 3.541087 40 H 13.949170 4.494020 6.149578 4.651186 6.446166 41 H 13.019941 5.800370 6.602956 6.118750 5.556935 42 H 11.811243 4.913820 3.583904 2.548084 6.842508 43 H 6.635638 5.145359 4.667423 5.392692 5.923643 44 H 11.008142 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841622 5.918603 7.088678 6.704757 46 H 4.597875 5.574040 4.486459 6.013984 3.823033 47 H 2.675311 8.954791 7.711380 9.131675 8.198072 48 H 2.675983 8.049682 6.697021 8.348039 6.086835 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943007 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419911 7.186388 4.509243 5.359052 4.690392 43 H 6.815656 5.592482 6.666631 8.346205 9.352677 44 H 7.264372 8.337993 3.665572 4.669480 7.148535 45 H 8.005251 6.735951 7.466519 9.319499 11.188411 46 H 5.530258 4.930983 4.381843 6.019711 9.493502 47 H 9.738501 8.532579 8.828267 10.760038 13.291498 48 H 7.848834 7.210286 6.450140 8.087603 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814443 4.166836 9.292446 0.000000 45 H 11.663853 9.210696 2.258235 10.081002 0.000000 46 H 8.486105 7.979963 4.793831 7.412972 4.297529 47 H 13.212373 11.098829 4.705961 11.244860 2.453101 48 H 10.529126 10.123509 6.345220 8.946775 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687625511 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3397 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1636 1441. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 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 0.000000539 -0.000002860 -0.000001942 2 9 0.000000378 -0.000002053 -0.000000416 3 9 -0.000000265 0.000001370 0.000000273 4 8 -0.000000244 0.000001346 0.000000579 5 7 0.000000042 -0.000000906 0.000002898 6 7 0.000000042 -0.000000271 -0.000001305 7 7 -0.000000084 0.000000390 0.000003444 8 7 0.000000083 -0.000001002 0.000004975 9 7 -0.000000376 0.000002043 -0.000000574 10 6 -0.000000038 0.000000078 0.000000185 11 6 0.000000099 -0.000000347 -0.000001440 12 6 0.000000216 -0.000001220 0.000001265 13 6 -0.000000098 0.000000422 0.000000191 14 6 -0.000000118 0.000000989 -0.000002536 15 6 0.000000256 -0.000000955 -0.000001589 16 6 0.000000133 -0.000000638 -0.000000131 17 6 -0.000000330 0.000001848 0.000000546 18 6 0.000000211 -0.000001120 -0.000001575 19 6 0.000000073 -0.000000370 -0.000000068 20 6 -0.000000402 0.000002193 0.000000541 21 6 0.000000184 -0.000001559 0.000003644 22 6 0.000000522 -0.000002583 -0.000001829 23 6 -0.000000209 0.000001061 0.000000268 24 6 0.000000127 -0.000000468 -0.000001323 25 6 -0.000000244 0.000000370 0.000004836 26 6 0.000000294 -0.000001271 -0.000001601 27 6 -0.000000159 0.000001020 -0.000000880 28 6 0.000000148 -0.000000632 -0.000001424 29 6 -0.000000266 0.000001664 -0.000000657 30 6 -0.000000150 0.000000831 -0.000000924 31 6 -0.000000255 0.000001514 -0.000000736 32 1 0.000000274 -0.000001202 -0.000001827 33 1 0.000000210 -0.000001323 0.000001311 34 1 0.000000382 -0.000002213 0.000000916 35 1 -0.000000287 0.000001853 -0.000002217 36 1 -0.000000197 0.000001435 -0.000002522 37 1 -0.000000028 0.000000637 -0.000003694 38 1 -0.000000306 0.000001432 0.000001673 39 1 -0.000000511 0.000002708 0.000000741 40 1 0.000000233 -0.000001239 -0.000000314 41 1 -0.000000625 0.000003300 0.000000796 42 1 0.000000417 -0.000002658 0.000003329 43 1 0.000000700 -0.000003499 -0.000002009 44 1 -0.000000337 0.000001141 0.000005649 45 1 0.000000486 -0.000002426 -0.000001935 46 1 -0.000000281 0.000001636 -0.000000666 47 1 0.000000265 -0.000001273 -0.000001605 48 1 -0.000000502 0.000002806 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000015 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 21 38 DE= 2.18D-11 DEPred=-8.75D-12 R=-2.50D+00 Trust test=-2.50D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00216 0.00255 0.00333 0.00520 Eigenvalues --- 0.00617 0.00978 0.01314 0.01463 0.01493 Eigenvalues --- 0.01796 0.01900 0.01942 0.02052 0.02063 Eigenvalues --- 0.02125 0.02131 0.02159 0.02161 0.02172 Eigenvalues --- 0.02175 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02239 0.02261 0.02268 0.02289 0.02465 Eigenvalues --- 0.02506 0.02666 0.02910 0.03886 0.04777 Eigenvalues --- 0.04879 0.04934 0.05363 0.05598 0.05612 Eigenvalues --- 0.05691 0.05885 0.06144 0.06698 0.06991 Eigenvalues --- 0.07416 0.08215 0.08615 0.09335 0.12472 Eigenvalues --- 0.14606 0.15444 0.15614 0.15960 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16025 0.16096 0.16137 0.16945 0.17330 Eigenvalues --- 0.17980 0.18777 0.19849 0.21914 0.22008 Eigenvalues --- 0.22663 0.22778 0.23361 0.23746 0.24118 Eigenvalues --- 0.24142 0.24586 0.24730 0.24921 0.25017 Eigenvalues --- 0.25084 0.25650 0.25861 0.26299 0.26935 Eigenvalues --- 0.27136 0.28244 0.29255 0.29481 0.31069 Eigenvalues --- 0.32116 0.32882 0.33541 0.34439 0.34482 Eigenvalues --- 0.34509 0.34546 0.34804 0.34977 0.35304 Eigenvalues --- 0.35397 0.35417 0.35430 0.35480 0.35536 Eigenvalues --- 0.35561 0.35614 0.35695 0.35992 0.36106 Eigenvalues --- 0.36287 0.41196 0.41692 0.42348 0.42588 Eigenvalues --- 0.42859 0.44262 0.44829 0.45501 0.46236 Eigenvalues --- 0.46612 0.46852 0.47348 0.47449 0.47576 Eigenvalues --- 0.47926 0.48653 0.49243 0.49859 0.52092 Eigenvalues --- 0.53154 0.54204 0.55822 0.56581 0.61264 Eigenvalues --- 0.63791 0.66814 1.26235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.19148231D-13. 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=T Rises=F RFO-DIIS coefs: 0.75496 0.24504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 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-3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00000 0.00000 -0.00000 -3.13158 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D110 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 -0.00000 0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.658763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717540 2.571036 2 9 0 -3.569023 -1.119695 1.742118 3 9 0 -7.011745 -1.113246 -1.426511 4 8 0 -0.871375 0.273065 -1.265551 5 7 0 -2.120332 2.042581 0.712815 6 7 0 1.547397 -1.021880 0.237517 7 7 0 -1.811952 2.737052 -0.404603 8 7 0 -3.473016 3.764848 0.721305 9 7 0 8.646053 0.961559 -1.665545 10 6 0 -1.558781 -0.215588 -0.141354 11 6 0 -0.888444 -1.567465 0.262998 12 6 0 -1.430076 0.804263 1.015050 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806241 -2.524838 -0.929117 15 6 0 0.476069 -1.387611 0.873746 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518171 -0.259376 -1.770198 18 6 0 2.649624 -0.972638 1.061988 19 6 0 -5.304878 -1.123490 0.181523 20 6 0 -4.850656 -0.472854 -2.110420 21 6 0 -3.111915 2.667146 1.367503 22 6 0 2.402368 -1.318557 2.368227 23 6 0 -5.723343 -0.901797 -1.122334 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653396 3.757817 -0.355664 26 6 0 5.123526 -0.588479 1.258134 27 6 0 4.012537 -0.142317 -0.838908 28 6 0 6.332667 -0.196599 0.707984 29 6 0 5.216839 0.251285 -1.400580 30 6 0 6.386794 0.227271 -0.628474 31 6 0 7.632065 0.631924 -1.200412 32 1 0 -1.531291 -2.011219 1.029345 33 1 0 -0.370853 1.027311 1.166613 34 1 0 -1.849758 0.411553 1.941049 35 1 0 -0.150372 -2.115435 -1.698757 36 1 0 -1.797039 -2.688997 -1.360404 37 1 0 -0.407149 -3.490120 -0.606776 38 1 0 -1.063171 1.229313 -1.327842 39 1 0 -2.812914 0.067719 -2.525796 40 1 0 -5.990691 -1.460192 0.949701 41 1 0 -5.210850 -0.312624 -3.120347 42 1 0 -3.526578 2.297230 2.294925 43 1 0 3.085495 -1.356982 3.204658 44 1 0 -2.666591 4.519253 -1.123490 45 1 0 5.103904 -0.920193 2.290950 46 1 0 3.102745 -0.125562 -1.428281 47 1 0 7.237930 -0.218757 1.305239 48 1 0 5.258012 0.578662 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081993 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128346 4.803026 7 N 5.937859 4.750811 6.550338 2.774373 1.351300 8 N 7.162862 4.990996 6.397774 4.786301 2.189984 9 N 9.353281 12.851143 15.796474 9.550678 11.078820 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653844 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832681 6.107909 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143441 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137370 5.196568 6.605742 25 C 7.079823 5.387874 6.623381 4.018331 2.089938 26 C 4.704441 8.722203 12.439755 6.561256 7.726145 27 C 4.975674 8.068272 11.082543 4.920077 6.692809 28 C 6.079266 9.998250 13.545097 7.484226 8.744549 29 C 6.293515 9.431199 12.304507 6.089750 7.842784 30 C 6.767551 10.322418 13.489058 7.286218 8.801454 31 C 8.192396 11.712857 14.749167 8.511258 10.037910 32 H 2.768475 2.335639 6.072310 3.304540 4.108582 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349141 3.355398 2.059616 35 H 4.381664 4.951595 6.939520 2.532281 5.194759 36 H 4.783735 3.902343 5.447983 3.104780 5.175962 37 H 3.818122 4.597136 7.066978 3.848513 5.940294 38 H 5.212532 4.606711 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871823 3.461615 6.134071 4.881018 2.132005 43 H 2.447238 6.817472 11.111317 6.188427 6.698278 44 H 8.013481 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692564 12.674610 7.055248 7.966060 46 H 4.905846 7.453336 10.162600 3.997376 6.046955 47 H 6.778647 10.853238 14.536705 8.521248 9.645811 48 H 7.116989 9.911686 12.426772 6.247256 8.153889 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612266 10.682333 12.665991 0.000000 10 C 3.231407 2.975143 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427786 1.547233 13 C 4.673094 3.425792 4.413724 11.829573 1.535099 14 C 3.026472 5.382756 7.028210 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695323 12.928536 2.577940 17 C 5.502027 3.708721 4.733287 12.225791 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442053 19 C 6.853257 5.239070 5.248136 14.226299 3.868046 20 C 6.837348 4.737829 5.279647 13.580008 3.844457 21 C 6.049377 2.198897 1.323978 12.262064 3.605417 22 C 2.314934 6.472792 7.941882 7.775208 4.817181 23 C 7.397789 5.390300 5.499141 14.499887 4.333218 24 C 2.453921 6.697907 8.592397 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713769 4.126992 26 C 3.744088 7.869225 9.650916 4.833086 6.837458 27 C 2.830059 6.511840 8.586833 4.834392 5.615294 28 C 4.878651 8.728057 10.575664 3.510944 7.937045 29 C 4.215343 7.521630 9.610469 3.512008 6.907435 30 C 5.072482 8.577211 10.561828 2.592093 7.972802 31 C 6.467294 9.708468 11.697480 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451457 2.160266 34 H 4.061701 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174566 9.319125 2.831702 36 H 4.064219 5.509608 6.985307 11.066970 2.767779 37 H 3.259646 6.386863 7.987359 10.143910 3.502204 38 H 3.785932 1.919979 4.054046 9.718784 1.934198 39 H 5.275930 3.553410 4.964691 11.525923 2.708999 40 H 7.584333 6.075595 5.804472 15.064484 4.730885 41 H 7.579723 5.313030 5.865503 13.991203 4.713961 42 H 6.402705 3.228132 2.152452 12.870209 4.015213 43 H 3.358863 7.332998 8.684138 7.746891 5.836769 44 H 7.093250 2.103200 2.150051 11.871265 4.960903 45 H 4.108001 8.274691 9.898331 5.633974 7.127688 46 H 2.448954 5.778990 7.937043 5.653883 4.836746 47 H 5.845271 9.672680 11.442659 3.493067 8.914862 48 H 4.844355 7.665624 9.815245 3.495149 7.235748 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570818 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704366 8.343393 6.610271 4.731302 27 C 5.221576 5.827110 7.066214 5.376352 4.121959 28 C 7.363541 7.833020 9.447714 7.685363 5.978773 29 C 6.584059 7.093838 8.336223 6.648807 5.507581 30 C 7.546184 8.008592 9.450227 7.707415 6.308817 31 C 8.920648 9.330615 10.749540 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359228 6.877104 8.609986 6.919070 4.862489 46 H 4.568271 5.232677 6.222537 4.613661 3.713694 47 H 8.303206 8.732990 10.430751 8.661353 6.875694 48 H 7.046912 7.528470 8.586652 6.976515 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821781 4.537020 4.997876 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805586 1.470261 9.271656 9.174084 25 C 4.907324 4.345870 7.246307 5.580868 5.079931 26 C 9.131704 9.162861 2.511223 10.497473 10.528287 27 C 8.122980 7.588976 2.482009 9.424341 8.960033 28 C 10.328025 10.157969 3.780524 11.686263 11.536310 29 C 9.444112 8.757728 3.762024 10.728448 10.118435 30 C 10.474150 9.982419 4.273626 11.797281 11.356347 31 C 11.819737 11.200305 5.702437 13.128432 12.564513 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624090 5.471833 5.749615 34 H 2.893107 4.123967 4.788859 4.170150 5.118786 35 H 4.556735 3.846053 4.094836 5.575692 4.996020 36 H 3.357625 3.005542 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297249 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802242 7.096312 4.396606 5.369694 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794190 4.896807 7.949801 6.364289 5.537626 45 H 9.253813 9.553521 2.745284 10.622324 10.893367 46 H 7.362248 6.631089 2.669138 8.618321 7.990152 47 H 11.258332 11.187210 4.656184 12.625502 12.564442 48 H 9.784759 8.841065 4.629541 11.014232 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810696 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632438 7.934566 0.000000 26 C 8.856271 3.028204 11.109427 1.403498 9.054012 27 C 7.969890 3.776493 9.769570 1.403040 7.738167 28 C 9.891215 4.411627 12.214530 2.425657 9.875124 29 C 9.103121 4.958786 11.004300 2.426308 8.679183 30 C 10.008116 5.219717 12.172679 2.803571 9.708975 31 C 11.232517 6.624899 13.443412 4.232401 10.783112 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648769 3.870787 34 H 2.647582 4.610459 5.110173 6.051159 4.137416 35 H 6.406697 4.867428 5.732642 4.897981 6.524118 36 H 6.152937 5.780640 4.320489 6.397098 6.580597 37 H 7.008955 4.632463 5.935245 5.357779 7.592185 38 H 3.678260 5.671202 5.128457 5.624172 3.141222 39 H 4.690863 7.285079 3.373465 7.429854 4.283893 40 H 5.049439 8.513267 2.162547 9.985747 6.330019 41 H 5.781466 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944903 5.170804 8.200662 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483305 6.223465 8.496763 1.081442 45 H 9.012293 2.731843 11.352538 2.165178 9.437375 46 H 7.364620 4.040698 8.865437 2.146876 7.025973 47 H 10.744841 5.071702 13.204327 3.408799 10.789349 48 H 9.427058 5.900527 11.158072 3.409678 8.775943 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520687 8.393764 33 H 5.727770 4.960267 6.829749 6.197984 7.037627 34 H 7.077649 6.511638 8.297130 7.818502 8.630017 35 H 6.236089 4.686400 7.176638 5.873435 7.026259 36 H 7.691757 6.364644 8.751136 7.605351 8.718684 37 H 6.518112 5.549350 7.615839 6.801285 7.744490 38 H 6.947436 5.280458 7.802322 6.356128 7.549515 39 H 8.816791 7.033952 9.704063 8.110286 9.394674 40 H 11.152616 10.246975 12.390329 11.578503 12.591279 41 H 11.227044 9.502885 12.162334 10.583586 11.874606 42 H 9.177502 8.521182 10.292826 9.710303 10.540679 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614936 8.149968 10.323769 8.968880 10.031447 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255476 0.000000 34 H 9.991111 2.608151 1.779345 0.000000 35 H 8.268172 3.059467 4.258616 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529435 1.776223 37 H 9.053873 2.475426 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313185 4.529720 4.582422 3.541085 40 H 13.949173 4.494021 6.149578 4.651186 6.446162 41 H 13.019939 5.800372 6.602955 6.118750 5.556931 42 H 11.811263 4.913817 3.583906 2.548084 6.842505 43 H 6.635638 5.145359 4.667421 5.392693 5.923644 44 H 11.008160 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841623 5.918604 7.088680 6.704758 46 H 4.597875 5.574040 4.486477 6.013997 3.823026 47 H 2.675311 8.954790 7.711386 9.131681 8.198072 48 H 2.675983 8.049681 6.697040 8.348053 6.086827 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943002 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359047 4.690385 43 H 6.815657 5.592483 6.666626 8.346202 9.352681 44 H 7.264373 8.337993 3.665572 4.669479 7.148534 45 H 8.005252 6.735952 7.466515 9.319497 11.188413 46 H 5.530252 4.930971 4.381853 6.019711 9.493504 47 H 9.738500 8.532576 8.828267 10.760035 13.291500 48 H 7.848828 7.210273 6.450151 8.087603 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663851 9.210702 2.258235 10.081001 0.000000 46 H 8.486103 7.979982 4.793831 7.412992 4.297529 47 H 13.212371 11.098842 4.705961 11.244866 2.453101 48 H 10.529123 10.123532 6.345220 8.946800 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686388506 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1466 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 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 0.000000472 -0.000002896 -0.000001927 2 9 0.000000381 -0.000002045 -0.000000438 3 9 -0.000000309 0.000001367 0.000000266 4 8 -0.000000239 0.000001326 0.000000570 5 7 -0.000000117 -0.000001004 0.000003187 6 7 -0.000000020 -0.000000280 -0.000001218 7 7 0.000000046 0.000000350 0.000003229 8 7 0.000000245 -0.000001176 0.000005019 9 7 -0.000000423 0.000002041 -0.000000546 10 6 -0.000000071 0.000000020 0.000000185 11 6 0.000000078 -0.000000322 -0.000001410 12 6 0.000000252 -0.000001288 0.000001244 13 6 -0.000000160 0.000000426 0.000000189 14 6 -0.000000114 0.000001007 -0.000002539 15 6 0.000000390 -0.000000920 -0.000001670 16 6 0.000000173 -0.000000613 -0.000000186 17 6 -0.000000255 0.000001831 0.000000640 18 6 0.000000109 -0.000001109 -0.000001763 19 6 0.000000124 -0.000000366 -0.000000007 20 6 -0.000000386 0.000002206 0.000000496 21 6 0.000000154 -0.000001380 0.000003550 22 6 0.000000569 -0.000002599 -0.000001756 23 6 -0.000000226 0.000001058 0.000000284 24 6 0.000000147 -0.000000469 -0.000001310 25 6 -0.000000468 0.000000560 0.000004924 26 6 0.000000306 -0.000001288 -0.000001581 27 6 -0.000000189 0.000001017 -0.000000888 28 6 0.000000153 -0.000000654 -0.000001367 29 6 -0.000000315 0.000001676 -0.000000686 30 6 -0.000000206 0.000000823 -0.000000892 31 6 -0.000000096 0.000001557 -0.000000818 32 1 0.000000277 -0.000001201 -0.000001841 33 1 0.000000214 -0.000001301 0.000001314 34 1 0.000000388 -0.000002199 0.000000905 35 1 -0.000000295 0.000001842 -0.000002205 36 1 -0.000000188 0.000001437 -0.000002521 37 1 -0.000000032 0.000000640 -0.000003695 38 1 -0.000000303 0.000001445 0.000001673 39 1 -0.000000520 0.000002696 0.000000729 40 1 0.000000219 -0.000001234 -0.000000319 41 1 -0.000000636 0.000003298 0.000000778 42 1 0.000000468 -0.000002649 0.000003270 43 1 0.000000727 -0.000003500 -0.000001972 44 1 -0.000000309 0.000001114 0.000005634 45 1 0.000000484 -0.000002440 -0.000001944 46 1 -0.000000278 0.000001646 -0.000000653 47 1 0.000000279 -0.000001281 -0.000001608 48 1 -0.000000500 0.000002829 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000044 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 21 39 DE= -2.36D-11 DEPred=-1.66D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00231 0.00285 0.00342 0.00515 Eigenvalues --- 0.00617 0.00978 0.01322 0.01464 0.01491 Eigenvalues --- 0.01797 0.01895 0.01936 0.02051 0.02064 Eigenvalues --- 0.02125 0.02131 0.02160 0.02160 0.02172 Eigenvalues --- 0.02174 0.02189 0.02203 0.02207 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02465 Eigenvalues --- 0.02506 0.02667 0.02905 0.03880 0.04761 Eigenvalues --- 0.04869 0.04925 0.05354 0.05597 0.05603 Eigenvalues --- 0.05691 0.05883 0.06164 0.06705 0.07004 Eigenvalues --- 0.07402 0.08165 0.08605 0.09332 0.12428 Eigenvalues --- 0.14589 0.15217 0.15613 0.15961 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16032 0.16094 0.16133 0.16939 0.17343 Eigenvalues --- 0.17951 0.18720 0.20004 0.21729 0.21985 Eigenvalues --- 0.22607 0.22714 0.23351 0.23678 0.24121 Eigenvalues --- 0.24146 0.24583 0.24743 0.24927 0.25028 Eigenvalues --- 0.25076 0.25671 0.25866 0.26236 0.26937 Eigenvalues --- 0.27154 0.28183 0.29325 0.29476 0.30928 Eigenvalues --- 0.32082 0.32878 0.33660 0.34438 0.34481 Eigenvalues --- 0.34509 0.34553 0.34810 0.34979 0.35287 Eigenvalues --- 0.35396 0.35411 0.35422 0.35477 0.35536 Eigenvalues --- 0.35554 0.35613 0.35687 0.36026 0.36087 Eigenvalues --- 0.36355 0.41203 0.41704 0.42343 0.42393 Eigenvalues --- 0.42865 0.44199 0.44842 0.45491 0.46242 Eigenvalues --- 0.46611 0.46836 0.47336 0.47464 0.47567 Eigenvalues --- 0.47918 0.48658 0.49372 0.49785 0.52137 Eigenvalues --- 0.53156 0.54200 0.55767 0.56568 0.61413 Eigenvalues --- 0.63744 0.66831 1.26172 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.74764960D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.73649321D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004923 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 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-0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.988587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717546 2.571042 2 9 0 -3.569020 -1.119675 1.742130 3 9 0 -7.011751 -1.113247 -1.426490 4 8 0 -0.871375 0.273042 -1.265562 5 7 0 -2.120318 2.042584 0.712789 6 7 0 1.547393 -1.021886 0.237521 7 7 0 -1.811939 2.737041 -0.404638 8 7 0 -3.472993 3.764858 0.721266 9 7 0 8.646040 0.961606 -1.665526 10 6 0 -1.558780 -0.215597 -0.141358 11 6 0 -0.888447 -1.567472 0.263006 12 6 0 -1.430067 0.804265 1.015035 13 6 0 -3.037043 -0.461446 -0.474259 14 6 0 -0.806247 -2.524856 -0.929101 15 6 0 0.476066 -1.387618 0.873752 16 6 0 -3.968786 -0.897409 0.469195 17 6 0 -3.518174 -0.259396 -1.770196 18 6 0 2.649622 -0.972645 1.061991 19 6 0 -5.304880 -1.123480 0.181540 20 6 0 -4.850661 -0.472872 -2.110412 21 6 0 -3.111895 2.667161 1.367475 22 6 0 2.402367 -1.318563 2.368230 23 6 0 -5.723348 -0.901800 -1.122319 24 6 0 3.944632 -0.566128 0.496871 25 6 0 -2.653377 3.757811 -0.355707 26 6 0 5.123536 -0.588562 1.258112 27 6 0 4.012515 -0.142228 -0.838876 28 6 0 6.332675 -0.196670 0.707966 29 6 0 5.216816 0.251387 -1.400545 30 6 0 6.386785 0.227294 -0.628463 31 6 0 7.632054 0.631960 -1.200397 32 1 0 -1.531296 -2.011218 1.029355 33 1 0 -0.370842 1.027311 1.166592 34 1 0 -1.849747 0.411567 1.941039 35 1 0 -0.150377 -2.115461 -1.698745 36 1 0 -1.797045 -2.689015 -1.360387 37 1 0 -0.407158 -3.490136 -0.606753 38 1 0 -1.063166 1.229291 -1.327862 39 1 0 -2.812918 0.067688 -2.525800 40 1 0 -5.990692 -1.460170 0.949723 41 1 0 -5.210857 -0.312652 -3.120340 42 1 0 -3.526555 2.297258 2.294902 43 1 0 3.085494 -1.356979 3.204662 44 1 0 -2.666571 4.519239 -1.123541 45 1 0 5.103927 -0.920356 2.290903 46 1 0 3.102712 -0.125411 -1.428231 47 1 0 7.237950 -0.218893 1.305201 48 1 0 5.257975 0.578836 -2.434014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678952 0.000000 4 O 4.616143 4.273542 6.296976 0.000000 5 N 5.082003 3.627417 6.201766 2.933430 0.000000 6 N 2.562443 5.333957 8.719876 3.128344 4.803015 7 N 5.937869 4.750810 6.550339 2.774372 1.351300 8 N 7.162872 4.990996 6.397779 4.786301 2.189984 9 N 9.353279 12.851130 15.796473 9.550669 11.078780 10 C 3.865294 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368325 2.392552 3.840874 12 C 3.678398 2.967378 6.386947 2.407375 1.449562 13 C 5.018818 2.372476 4.138827 2.419866 2.918842 14 C 3.914420 4.091812 6.383441 2.818808 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257452 9.977697 4.400757 5.653836 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111330 2.355449 4.135804 4.663985 21 C 5.965195 3.832682 6.107913 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143447 5.873029 23 C 7.496824 3.590774 1.340602 4.994237 5.001884 24 C 3.979658 7.636232 11.137369 5.196566 6.605726 25 C 7.079834 5.387874 6.623384 4.018331 2.089938 26 C 4.704440 8.722206 12.439758 6.561269 7.726171 27 C 4.975673 8.068251 11.082536 4.920050 6.692735 28 C 6.079265 9.998250 13.545100 7.484236 8.744562 29 C 6.293514 9.431178 12.304501 6.089726 7.842709 30 C 6.767550 10.322407 13.489057 7.286211 8.801422 31 C 8.192395 11.712845 14.749166 8.511250 10.037873 32 H 2.768476 2.335640 6.072307 3.304540 4.108585 33 H 3.280486 3.894757 7.443637 2.595155 2.073012 34 H 3.418393 2.310880 6.349142 3.355398 2.059617 35 H 4.381661 4.951599 6.939525 2.532278 5.194757 36 H 4.783732 3.902350 5.447988 3.104777 5.175963 37 H 3.818115 4.597141 7.066981 3.848511 5.940294 38 H 5.212539 4.606711 6.393972 0.977280 2.437882 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937095 2.570670 2.609465 5.841140 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458154 42 H 5.871831 3.461616 6.134076 4.881018 2.132005 43 H 2.447239 6.817468 11.111315 6.188432 6.698278 44 H 8.013492 6.389353 7.120202 4.612276 3.131186 45 H 4.435786 8.692576 12.674615 7.055273 7.966126 46 H 4.905846 7.453305 10.162588 3.997324 6.046835 47 H 6.778646 10.853244 14.536711 8.521266 9.645849 48 H 7.116988 9.911658 12.426763 6.247218 8.153781 6 7 8 9 10 6 N 0.000000 7 N 5.082028 0.000000 8 N 6.953503 2.254588 0.000000 9 N 7.612267 10.682291 12.665937 0.000000 10 C 3.231403 2.975143 4.500262 10.384953 0.000000 11 C 2.496324 4.452799 5.943368 10.050966 1.562185 12 C 3.578355 2.428357 3.609010 10.427756 1.547233 13 C 4.673091 3.425791 4.413727 11.829566 1.535099 14 C 3.026475 5.382753 7.028211 10.101656 2.553335 15 C 1.298573 4.886927 6.493560 8.872162 2.558257 16 C 5.522445 4.315645 4.695326 12.928527 2.577940 17 C 5.502026 3.708722 4.733291 12.225788 2.548383 18 C 1.377346 5.984839 7.748963 6.865691 4.442050 19 C 6.853255 5.239070 5.248139 14.226293 3.868046 20 C 6.837347 4.737830 5.279653 13.580007 3.844457 21 C 6.049366 2.198897 1.323978 12.262016 3.605418 22 C 2.314934 6.472797 7.941883 7.775205 4.817183 23 C 7.397787 5.390300 5.499145 14.499884 4.333218 24 C 2.453921 6.697892 8.592377 5.395662 5.551373 25 C 6.390922 1.323776 1.353400 11.713719 4.126992 26 C 3.744085 7.869256 9.650947 4.833085 6.837468 27 C 2.830063 6.511760 8.586745 4.834393 5.615269 28 C 4.878650 8.728075 10.575680 3.510943 7.937051 29 C 4.215346 7.521549 9.610376 3.512009 6.907410 30 C 5.072483 8.577179 10.561786 2.592094 7.972792 31 C 6.467295 9.708430 11.697431 1.163263 9.290390 32 H 3.329281 4.968003 6.101488 10.939755 2.143730 33 H 2.956689 2.732892 4.161227 9.451422 2.160266 34 H 4.061690 3.303249 3.920119 11.111768 2.194169 35 H 2.797759 5.289828 7.174565 9.319141 2.831702 36 H 4.064222 5.509606 6.985310 11.066986 2.767779 37 H 3.259651 6.386861 7.987360 10.143934 3.502204 38 H 3.785927 1.919977 4.054046 9.718763 1.934199 39 H 5.275929 3.553411 4.964696 11.525922 2.708999 40 H 7.584330 6.075595 5.804475 15.064477 4.730885 41 H 7.579722 5.313032 5.865509 13.991205 4.713960 42 H 6.402693 3.228131 2.152452 12.870161 4.015214 43 H 3.358864 7.333000 8.684136 7.746886 5.836770 44 H 7.093240 2.103200 2.150051 11.871212 4.960903 45 H 4.107994 8.274762 9.898411 5.633975 7.127709 46 H 2.448962 5.778856 7.936903 5.653883 4.836702 47 H 5.845269 9.672724 11.442707 3.493067 8.914875 48 H 4.844360 7.665501 9.815107 3.495149 7.235713 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072620 0.000000 15 C 1.505741 2.908205 3.875160 2.487552 0.000000 16 C 3.159112 3.104630 1.395820 3.821711 4.490065 17 C 3.572175 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450109 5.912660 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840979 5.828230 20 C 4.746620 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436769 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181652 6.530930 24 C 4.941258 5.570804 7.049669 5.332997 3.584387 25 C 5.644149 3.478340 4.238324 6.573627 6.146578 26 C 6.171908 6.704384 8.343400 6.610254 4.731300 27 C 5.221580 5.827052 7.066196 5.376386 4.121961 28 C 7.363538 7.833028 9.447719 7.685353 5.978771 29 C 6.584063 7.093782 8.336206 6.648840 5.507583 30 C 7.546184 8.008567 9.450221 7.707426 6.308817 31 C 8.920649 9.330587 10.749532 9.013546 7.719387 32 H 1.094284 2.817339 2.632475 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128191 35 H 2.166450 4.186527 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.783997 3.750273 39 H 3.762283 3.871994 2.130501 3.646568 4.948968 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630704 5.713423 3.427732 5.394068 7.032028 42 H 5.101407 2.874430 3.939330 6.406797 5.623073 43 H 4.948723 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461332 5.036472 7.288202 6.982572 45 H 6.359219 6.877153 8.610001 6.919032 4.862483 46 H 4.568280 5.232584 6.222506 4.613722 3.713699 47 H 8.303202 8.733016 10.430762 8.661332 6.875691 48 H 7.046919 7.528391 8.586627 6.976565 6.137989 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824347 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774563 4.309846 6.821772 4.537023 4.997881 22 C 6.661479 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386466 8.653487 1.387193 1.386322 24 C 7.920397 7.805584 1.470261 9.271652 9.174083 25 C 4.907325 4.345872 7.246301 5.580869 5.079934 26 C 9.131708 9.162868 2.511222 10.497476 10.528293 27 C 8.122962 7.588963 2.482009 9.424328 8.960024 28 C 10.328027 10.157975 3.780523 11.686265 11.536315 29 C 9.444095 8.757716 3.762024 10.728436 10.118427 30 C 10.474142 9.982416 4.273625 11.797276 11.356346 31 C 11.819729 11.200302 5.702437 13.128426 12.564512 32 H 2.737829 3.854096 4.308105 3.968225 4.821083 33 H 4.139578 4.492887 3.624082 5.471833 5.749616 34 H 2.893108 4.123968 4.788850 4.170150 5.118787 35 H 4.556738 3.846055 4.094836 5.575697 4.996023 36 H 3.357631 3.005541 5.346652 4.139244 3.846869 37 H 4.534875 4.633541 4.297251 5.496376 5.577598 38 H 4.024288 2.904980 4.934036 5.079956 4.225501 39 H 3.352229 1.084116 6.617694 3.867615 2.148755 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802246 7.096301 4.396610 5.369699 43 H 7.580030 8.340404 2.220076 8.921444 9.592404 44 H 5.794191 4.896809 7.949795 6.364290 5.537629 45 H 9.253824 9.553534 2.745282 10.622332 10.893376 46 H 7.362221 6.631065 2.669139 8.618301 7.990135 47 H 11.258340 11.187220 4.656184 12.625509 12.564451 48 H 9.784736 8.841046 4.629541 11.014214 10.168350 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810677 2.539040 9.808378 0.000000 25 C 2.090242 7.664852 5.632441 7.934548 0.000000 26 C 8.856298 3.028205 11.109431 1.403498 9.054046 27 C 7.969810 3.776490 9.769560 1.403040 7.738079 28 C 9.891227 4.411626 12.214534 2.425657 9.875143 29 C 9.103039 4.958783 11.004291 2.426308 8.679091 30 C 10.008078 5.219715 12.172676 2.803570 9.708937 31 C 11.232473 6.624897 13.443410 4.232401 10.783067 32 H 4.949732 4.212608 4.840847 5.688375 6.038142 33 H 3.200442 3.825931 6.132690 4.648752 3.870786 34 H 2.647583 4.610457 5.110174 6.051143 4.137416 35 H 6.406697 4.867426 5.732647 4.897985 6.524116 36 H 6.152941 5.780639 4.320494 6.397101 6.580597 37 H 7.008957 4.632460 5.935248 5.357786 7.592184 38 H 3.678260 5.671206 5.128458 5.624164 3.141221 39 H 4.690867 7.285082 3.373465 7.429855 4.283896 40 H 5.049441 8.513264 2.162546 9.985742 6.330020 41 H 5.781471 9.439144 2.145188 9.847408 5.545500 42 H 1.081154 6.944901 5.170809 8.200642 3.149823 43 H 7.614236 1.080628 9.824746 2.948846 8.471832 44 H 3.135868 8.483309 6.223468 8.496747 1.081442 45 H 9.012365 2.731844 11.352546 2.165177 9.437454 46 H 7.364494 4.040694 8.865421 2.146876 7.025830 47 H 10.744881 5.071702 13.204334 3.408799 10.789399 48 H 9.426937 5.900523 11.158059 3.409678 8.775804 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809043 6.141438 8.076999 7.520692 8.393765 33 H 5.727793 4.960196 6.829759 6.197917 7.037597 34 H 7.077663 6.511585 8.297135 7.818449 8.629991 35 H 6.236071 4.686437 7.176628 5.873470 7.026271 36 H 7.691741 6.364675 8.751127 7.605381 8.718695 37 H 6.518084 5.549403 7.615822 6.801337 7.744508 38 H 6.947455 5.280408 7.802335 6.356080 7.549498 39 H 8.816800 7.033940 9.704071 8.110275 9.394673 40 H 11.152617 10.246961 12.390330 11.578490 12.591272 41 H 11.227050 9.502879 12.162340 10.583581 11.874607 42 H 9.177525 8.521105 10.292836 9.710224 10.540641 43 H 2.921153 4.322637 4.257229 5.323279 5.301064 44 H 9.614972 8.149878 10.323791 8.968784 10.031408 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398406 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354956 3.255479 0.000000 34 H 9.991083 2.608154 1.779345 0.000000 35 H 8.268186 3.059467 4.258612 4.745710 0.000000 36 H 9.998119 2.498179 4.714950 4.529438 1.776222 37 H 9.053895 2.475426 4.853184 4.878073 1.774293 38 H 8.716645 4.034416 2.596614 3.460216 3.486847 39 H 10.543839 4.313181 4.529720 4.582424 3.541085 40 H 13.949166 4.494019 6.149578 4.651187 6.446167 41 H 13.019940 5.800368 6.602956 6.118752 5.556934 42 H 11.811219 4.913820 3.583905 2.548084 6.842506 43 H 6.635633 5.145361 4.667422 5.392689 5.923644 44 H 11.008112 6.969267 4.765358 5.189588 7.119083 45 H 4.581515 6.841613 5.918664 7.088723 6.704720 46 H 4.597875 5.574050 4.486363 6.013915 3.823097 47 H 2.675311 8.954786 7.711417 9.131703 8.198051 48 H 2.675982 8.049690 6.696946 8.347981 6.086882 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819059 0.000000 39 H 3.160632 4.704098 2.417852 0.000000 40 H 4.943010 6.141599 6.058144 4.950946 0.000000 41 H 4.516486 6.284111 4.774296 2.499650 4.300041 42 H 6.419911 7.186387 4.509241 5.359051 4.690388 43 H 6.815657 5.592482 6.666629 8.346205 9.352676 44 H 7.264372 8.337992 3.665572 4.669482 7.148534 45 H 8.005216 6.735891 7.466557 9.319511 11.188420 46 H 5.530307 4.931064 4.381762 6.019687 9.493485 47 H 9.738480 8.532541 8.828294 10.760048 13.291505 48 H 7.848875 7.210350 6.450077 8.087584 11.922238 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484546 7.609225 0.000000 44 H 5.814445 4.166837 9.292445 0.000000 45 H 11.663860 9.210769 2.258244 10.081084 0.000000 46 H 8.486090 7.979864 4.793824 7.412843 4.297529 47 H 13.212380 11.098878 4.705962 11.244920 2.453103 48 H 10.529114 10.123418 6.345212 8.946651 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1692356085 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3493 3063. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2923 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 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 0.000000559 -0.000002805 -0.000002128 2 9 0.000000392 -0.000002056 -0.000000384 3 9 -0.000000121 0.000001386 0.000000328 4 8 -0.000000130 0.000001323 0.000000488 5 7 0.000000309 -0.000000864 0.000002362 6 7 0.000000305 -0.000000125 -0.000001418 7 7 -0.000000338 0.000000467 0.000003695 8 7 -0.000000156 -0.000000670 0.000004811 9 7 -0.000000365 0.000002061 -0.000000614 10 6 0.000000098 0.000000188 0.000000270 11 6 0.000000090 -0.000000352 -0.000001513 12 6 0.000000156 -0.000001055 0.000001309 13 6 0.000000022 0.000000442 -0.000000008 14 6 -0.000000107 0.000000840 -0.000002634 15 6 0.000000019 -0.000001076 -0.000001226 16 6 -0.000000114 -0.000000760 0.000000197 17 6 -0.000000502 0.000001871 0.000000326 18 6 0.000000272 -0.000001208 -0.000001265 19 6 0.000000076 -0.000000356 -0.000000120 20 6 -0.000000537 0.000002128 0.000000698 21 6 0.000000296 -0.000001748 0.000003818 22 6 0.000000553 -0.000002548 -0.000001921 23 6 -0.000000158 0.000001130 0.000000053 24 6 0.000000160 -0.000000458 -0.000001286 25 6 0.000000081 0.000000013 0.000004877 26 6 0.000000248 -0.000001249 -0.000001625 27 6 -0.000000155 0.000001020 -0.000000956 28 6 0.000000012 -0.000000701 -0.000001199 29 6 -0.000000354 0.000001613 -0.000000630 30 6 -0.000000091 0.000000908 -0.000001122 31 6 -0.000000236 0.000001484 -0.000000678 32 1 0.000000275 -0.000001178 -0.000001767 33 1 0.000000219 -0.000001395 0.000001311 34 1 0.000000335 -0.000002275 0.000000962 35 1 -0.000000272 0.000001900 -0.000002221 36 1 -0.000000216 0.000001452 -0.000002516 37 1 -0.000000051 0.000000644 -0.000003677 38 1 -0.000000375 0.000001461 0.000001669 39 1 -0.000000456 0.000002717 0.000000780 40 1 0.000000243 -0.000001244 -0.000000303 41 1 -0.000000603 0.000003296 0.000000838 42 1 0.000000295 -0.000002660 0.000003505 43 1 0.000000629 -0.000003498 -0.000002148 44 1 -0.000000374 0.000001181 0.000005657 45 1 0.000000517 -0.000002412 -0.000001965 46 1 -0.000000264 0.000001624 -0.000000671 47 1 0.000000312 -0.000001263 -0.000001590 48 1 -0.000000498 0.000002807 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000063 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 21 40 DE= -5.91D-12 DEPred=-8.99D-12 R= 6.58D-01 Trust test= 6.58D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00194 0.00258 0.00335 0.00520 Eigenvalues --- 0.00615 0.00978 0.01315 0.01462 0.01493 Eigenvalues --- 0.01796 0.01902 0.01943 0.02052 0.02063 Eigenvalues --- 0.02125 0.02131 0.02158 0.02161 0.02172 Eigenvalues --- 0.02175 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02465 Eigenvalues --- 0.02506 0.02666 0.02908 0.03885 0.04754 Eigenvalues --- 0.04874 0.04933 0.05356 0.05598 0.05616 Eigenvalues --- 0.05690 0.05886 0.06139 0.06700 0.06997 Eigenvalues --- 0.07425 0.08183 0.08620 0.09337 0.12472 Eigenvalues --- 0.14588 0.15452 0.15542 0.15960 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16033 0.16089 0.16134 0.16917 0.17339 Eigenvalues --- 0.17969 0.18759 0.19926 0.21719 0.21981 Eigenvalues --- 0.22623 0.22737 0.23345 0.23716 0.24114 Eigenvalues --- 0.24146 0.24588 0.24757 0.24919 0.25025 Eigenvalues --- 0.25094 0.25636 0.25866 0.26338 0.26902 Eigenvalues --- 0.27134 0.28213 0.29220 0.29471 0.31062 Eigenvalues --- 0.32129 0.32841 0.33541 0.34438 0.34475 Eigenvalues --- 0.34506 0.34542 0.34803 0.34969 0.35283 Eigenvalues --- 0.35397 0.35413 0.35440 0.35483 0.35535 Eigenvalues --- 0.35557 0.35614 0.35664 0.35991 0.36108 Eigenvalues --- 0.36304 0.41158 0.41689 0.42345 0.42681 Eigenvalues --- 0.42891 0.44162 0.44760 0.45526 0.46231 Eigenvalues --- 0.46595 0.46801 0.47354 0.47461 0.47575 Eigenvalues --- 0.47931 0.48657 0.49109 0.49886 0.51881 Eigenvalues --- 0.53076 0.54227 0.55789 0.56585 0.61205 Eigenvalues --- 0.63771 0.66819 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.48975702D-12. 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=T Rises=F RFO-DIIS coefs: 0.26685 0.73315 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50195 R14 2.55755 0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.314947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717564 2.571031 2 9 0 -3.569018 -1.119682 1.742126 3 9 0 -7.011754 -1.113237 -1.426488 4 8 0 -0.871377 0.273048 -1.265564 5 7 0 -2.120316 2.042580 0.712799 6 7 0 1.547393 -1.021885 0.237516 7 7 0 -1.811941 2.737042 -0.404626 8 7 0 -3.472987 3.764858 0.721290 9 7 0 8.646041 0.961602 -1.665526 10 6 0 -1.558780 -0.215596 -0.141361 11 6 0 -0.888447 -1.567473 0.262996 12 6 0 -1.430065 0.804260 1.015037 13 6 0 -3.037044 -0.461444 -0.474261 14 6 0 -0.806247 -2.524851 -0.929116 15 6 0 0.476066 -1.387623 0.873744 16 6 0 -3.968786 -0.897410 0.469193 17 6 0 -3.518177 -0.259387 -1.770196 18 6 0 2.649621 -0.972648 1.061987 19 6 0 -5.304880 -1.123478 0.181538 20 6 0 -4.850665 -0.472860 -2.110411 21 6 0 -3.111889 2.667157 1.367492 22 6 0 2.402366 -1.318578 2.368224 23 6 0 -5.723350 -0.901792 -1.122318 24 6 0 3.944631 -0.566128 0.496870 25 6 0 -2.653376 3.757814 -0.355687 26 6 0 5.123524 -0.588502 1.258131 27 6 0 4.012526 -0.142286 -0.838895 28 6 0 6.332664 -0.196611 0.707985 29 6 0 5.216828 0.251328 -1.400563 30 6 0 6.386785 0.227293 -0.628462 31 6 0 7.632055 0.631957 -1.200396 32 1 0 -1.531296 -2.011223 1.029344 33 1 0 -0.370841 1.027305 1.166594 34 1 0 -1.849745 0.411558 1.941040 35 1 0 -0.150375 -2.115454 -1.698756 36 1 0 -1.797045 -2.689006 -1.360404 37 1 0 -0.407161 -3.490134 -0.606771 38 1 0 -1.063170 1.229296 -1.327859 39 1 0 -2.812921 0.067700 -2.525799 40 1 0 -5.990692 -1.460172 0.949721 41 1 0 -5.210862 -0.312635 -3.120338 42 1 0 -3.526546 2.297251 2.294919 43 1 0 3.085493 -1.357006 3.204654 44 1 0 -2.666573 4.519245 -1.123517 45 1 0 5.103906 -0.920243 2.290938 46 1 0 3.102732 -0.125514 -1.428264 47 1 0 7.237929 -0.218786 1.305235 48 1 0 5.257996 0.578730 -2.434047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751018 4.678951 0.000000 4 O 4.616145 4.273542 6.296977 0.000000 5 N 5.082005 3.627417 6.201766 2.933430 0.000000 6 N 2.562442 5.333955 8.719877 3.128346 4.803012 7 N 5.937873 4.750808 6.550336 2.774372 1.351300 8 N 7.162873 4.990998 6.397783 4.786304 2.189984 9 N 9.353281 12.851129 15.796476 9.550671 11.078782 10 C 3.865295 2.899301 5.673820 1.405393 2.478765 11 C 2.834074 3.094156 6.368326 2.392552 3.840874 12 C 3.678400 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419866 2.918842 14 C 3.914418 4.091813 6.383443 2.818808 5.028329 15 C 1.750525 4.145912 7.837972 3.024907 4.305043 16 C 5.229848 1.352618 3.591635 3.738087 3.481339 17 C 6.259748 3.616503 3.612793 2.746578 3.663104 18 C 2.538324 6.257449 9.977697 4.400758 5.653833 19 C 6.535785 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663986 21 C 5.965196 3.832684 6.107917 4.205310 1.342362 22 C 1.712523 6.007410 10.152224 5.143449 5.873029 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636230 11.137370 5.196568 6.605723 25 C 7.079836 5.387874 6.623383 4.018332 2.089938 26 C 4.704441 8.722195 12.439755 6.561260 7.726138 27 C 4.975674 8.068258 11.082543 4.920067 6.692769 28 C 6.079266 9.998240 13.545097 7.484228 8.744534 29 C 6.293515 9.431185 12.304508 6.089740 7.842740 30 C 6.767551 10.322405 13.489059 7.286213 8.801422 31 C 8.192396 11.712844 14.749168 8.511252 10.037874 32 H 2.768474 2.335640 6.072306 3.304540 4.108584 33 H 3.280488 3.894756 7.443636 2.595155 2.073012 34 H 3.418393 2.310879 6.349140 3.355398 2.059616 35 H 4.381658 4.951601 6.939531 2.532280 5.194758 36 H 4.783731 3.902353 5.447991 3.104773 5.175962 37 H 3.818113 4.597140 7.066981 3.848512 5.940294 38 H 5.212544 4.606711 6.393969 0.977280 2.437884 39 H 6.469523 4.494079 4.498143 2.323781 3.855953 40 H 6.937092 2.570670 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755454 5.458155 42 H 5.871830 3.461620 6.134083 4.881021 2.132005 43 H 2.447239 6.817465 11.111314 6.188436 6.698282 44 H 8.013495 6.389352 7.120200 4.612277 3.131186 45 H 4.435787 8.692559 12.674609 7.055257 7.966068 46 H 4.905846 7.453321 10.162600 3.997357 6.046902 47 H 6.778647 10.853230 14.536706 8.521253 9.645803 48 H 7.116989 9.911670 12.426773 6.247240 8.153833 6 7 8 9 10 6 N 0.000000 7 N 5.082027 0.000000 8 N 6.953500 2.254588 0.000000 9 N 7.612266 10.682297 12.665938 0.000000 10 C 3.231402 2.975142 4.500263 10.384953 0.000000 11 C 2.496324 4.452798 5.943369 10.050965 1.562185 12 C 3.578352 2.428357 3.609010 10.427756 1.547233 13 C 4.673092 3.425790 4.413730 11.829567 1.535099 14 C 3.026477 5.382753 7.028213 10.101654 2.553335 15 C 1.298573 4.886928 6.493560 8.872161 2.558257 16 C 5.522445 4.315643 4.695328 12.928527 2.577940 17 C 5.502028 3.708720 4.733295 12.225791 2.548383 18 C 1.377346 5.984838 7.748959 6.865691 4.442050 19 C 6.853255 5.239067 5.248142 14.226293 3.868046 20 C 6.837349 4.737828 5.279657 13.580011 3.844457 21 C 6.049362 2.198897 1.323978 12.262016 3.605420 22 C 2.314934 6.472799 7.941882 7.775207 4.817183 23 C 7.397788 5.390298 5.499149 14.499887 4.333218 24 C 2.453921 6.697892 8.592373 5.395663 5.551373 25 C 6.390921 1.323776 1.353399 11.713724 4.126993 26 C 3.744087 7.869224 9.650904 4.833086 6.837457 27 C 2.830060 6.511800 8.586785 4.834392 5.615281 28 C 4.878651 8.728048 10.575642 3.510944 7.937042 29 C 4.215344 7.521586 9.610413 3.512008 6.907421 30 C 5.072483 8.577183 10.561786 2.592094 7.972793 31 C 6.467294 9.708435 11.697432 1.163263 9.290390 32 H 3.329281 4.968003 6.101489 10.939754 2.143730 33 H 2.956684 2.732893 4.161227 9.451422 2.160266 34 H 4.061686 3.303249 3.920119 11.111768 2.194168 35 H 2.797760 5.289829 7.174569 9.319137 2.831703 36 H 4.064223 5.509603 6.985312 11.066982 2.767777 37 H 3.259656 6.386861 7.987361 10.143934 3.502204 38 H 3.785929 1.919978 4.054048 9.718769 1.934198 39 H 5.275931 3.553410 4.964700 11.525925 2.708999 40 H 7.584330 6.075592 5.804477 15.064477 4.730885 41 H 7.579725 5.313029 5.865514 13.991209 4.713961 42 H 6.402689 3.228132 2.152452 12.870158 4.015217 43 H 3.358864 7.333007 8.684138 7.746890 5.836772 44 H 7.093239 2.103200 2.150051 11.871219 4.960904 45 H 4.107999 8.274705 9.898337 5.633975 7.127692 46 H 2.448956 5.778934 7.936981 5.653883 4.836727 47 H 5.845271 9.672678 11.442646 3.493067 8.914861 48 H 4.844357 7.665565 9.815174 3.495149 7.235731 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072621 0.000000 15 C 1.505741 2.908204 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821712 4.490064 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450106 5.912660 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840981 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908737 2.534391 3.631225 6.127588 5.436768 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181655 6.530930 24 C 4.941259 5.570801 7.049670 5.332999 3.584387 25 C 5.644150 3.478341 4.238325 6.573628 6.146579 26 C 6.171911 6.704358 8.343393 6.610271 4.731302 27 C 5.221577 5.827077 7.066206 5.376368 4.121959 28 C 7.363540 7.833006 9.447713 7.685366 5.978773 29 C 6.584060 7.093803 8.336215 6.648824 5.507581 30 C 7.546184 8.008567 9.450222 7.707425 6.308817 31 C 8.920649 9.330588 10.749534 9.013544 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575827 34 H 2.767035 1.089875 2.829398 4.236647 3.128189 35 H 2.166450 4.186527 3.545137 1.090927 2.745892 36 H 2.172283 4.240319 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750276 39 H 3.762283 3.871993 2.130501 3.646569 4.948969 40 H 5.149369 5.092272 3.427713 5.616230 6.467611 41 H 5.630705 5.713423 3.427732 5.394070 7.032030 42 H 5.101408 2.874431 3.939336 6.406801 5.623072 43 H 4.948722 5.464043 7.198744 5.796340 3.499027 44 H 6.490940 4.461332 5.036472 7.288203 6.982573 45 H 6.359226 6.877108 8.609988 6.919063 4.862488 46 H 4.568274 5.232634 6.222526 4.613685 3.713695 47 H 8.303205 8.732982 10.430751 8.661353 6.875693 48 H 7.046914 7.528427 8.586642 6.976538 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645327 6.824348 0.000000 19 C 1.385280 2.783564 8.004500 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774566 4.309850 6.821767 4.537027 4.997885 22 C 6.661477 7.300769 1.373701 8.013819 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920397 7.805587 1.470261 9.271652 9.174086 25 C 4.907325 4.345873 7.246299 5.580869 5.079935 26 C 9.131700 9.162864 2.511223 10.497470 10.528290 27 C 8.122971 7.588974 2.482009 9.424335 8.960033 28 C 10.328020 10.157971 3.780524 11.686259 11.536313 29 C 9.444103 8.757726 3.762024 10.728442 10.118436 30 C 10.474142 9.982419 4.273626 11.797276 11.356350 31 C 11.819729 11.200305 5.702437 13.128427 12.564516 32 H 2.737828 3.854095 4.308105 3.968224 4.821082 33 H 4.139578 4.492887 3.624078 5.471832 5.749616 34 H 2.893106 4.123967 4.788846 4.170149 5.118786 35 H 4.556742 3.846060 4.094836 5.575701 4.996028 36 H 3.357633 3.005540 5.346653 4.139247 3.846870 37 H 4.534875 4.633541 4.297255 5.496376 5.577598 38 H 4.024286 2.904978 4.934039 5.079954 4.225499 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654784 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706037 4.802252 7.096295 4.396617 5.369706 43 H 7.580028 8.340405 2.220076 8.921442 9.592405 44 H 5.794190 4.896810 7.949795 6.364288 5.537629 45 H 9.253811 9.553526 2.745284 10.622321 10.893370 46 H 7.362237 6.631084 2.669138 8.618315 7.990150 47 H 11.258328 11.187213 4.656184 12.625499 12.564446 48 H 9.784748 8.841061 4.629541 11.014225 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075064 8.853521 0.000000 24 C 7.810672 2.539041 9.808379 0.000000 25 C 2.090242 7.664853 5.632441 7.934547 0.000000 26 C 8.856258 3.028204 11.109427 1.403498 9.054007 27 C 7.969844 3.776492 9.769568 1.403040 7.738122 28 C 9.891193 4.411626 12.214530 2.425657 9.875110 29 C 9.103070 4.958786 11.004298 2.426308 8.679132 30 C 10.008076 5.219717 12.172678 2.803570 9.708940 31 C 11.232472 6.624899 13.443412 4.232401 10.783071 32 H 4.949733 4.212606 4.840847 5.688375 6.038142 33 H 3.200441 3.825931 6.132690 4.648748 3.870787 34 H 2.647583 4.610455 5.110173 6.051139 4.137416 35 H 6.406700 4.867425 5.732652 4.897985 6.524119 36 H 6.152943 5.780639 4.320496 6.397103 6.580596 37 H 7.008959 4.632461 5.935248 5.357791 7.592185 38 H 3.678262 5.671210 5.128456 5.624167 3.141222 39 H 4.690871 7.285084 3.373465 7.429858 4.283898 40 H 5.049444 8.513261 2.162546 9.985741 6.330019 41 H 5.781476 9.439145 2.145188 9.847411 5.545501 42 H 1.081154 6.944896 5.170816 8.200635 3.149823 43 H 7.614236 1.080628 9.824745 2.948847 8.471838 44 H 3.135867 8.483311 6.223466 8.496747 1.081442 45 H 9.012296 2.731843 11.352538 2.165178 9.437387 46 H 7.364562 4.040697 8.865435 2.146876 7.025913 47 H 10.744826 5.071702 13.204327 3.408799 10.789344 48 H 9.426993 5.900526 11.158070 3.409678 8.775875 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141434 8.077002 7.520689 8.393765 33 H 5.727762 4.960225 6.829734 6.197941 7.037596 34 H 7.077638 6.511605 8.297114 7.818467 8.629990 35 H 6.236087 4.686417 7.176639 5.873452 7.026269 36 H 7.691757 6.364658 8.751139 7.605365 8.718693 37 H 6.518114 5.549379 7.615847 6.801315 7.744510 38 H 6.947440 5.280437 7.802322 6.356105 7.549503 39 H 8.816796 7.033952 9.704069 8.110286 9.394677 40 H 11.152611 10.246968 12.390324 11.578496 12.591272 41 H 11.227049 9.502889 12.162340 10.583591 11.874611 42 H 9.177484 8.521136 10.292800 9.710251 10.540637 43 H 2.921151 4.322641 4.257229 5.323284 5.301068 44 H 9.614933 8.149924 10.323757 8.968828 10.031412 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354956 3.255479 0.000000 34 H 9.991082 2.608153 1.779345 0.000000 35 H 8.268183 3.059467 4.258611 4.745710 0.000000 36 H 9.998116 2.498181 4.714949 4.529437 1.776222 37 H 9.053895 2.475425 4.853184 4.878072 1.774293 38 H 8.716651 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313181 4.529721 4.582423 3.541090 40 H 13.949166 4.494019 6.149577 4.651186 6.446171 41 H 13.019945 5.800368 6.602956 6.118751 5.556940 42 H 11.811216 4.913822 3.583903 2.548084 6.842510 43 H 6.635636 5.145359 4.667426 5.392690 5.923641 44 H 11.008118 6.969267 4.765359 5.189588 7.119086 45 H 4.581515 6.841620 5.918610 7.088680 6.704749 46 H 4.597875 5.574043 4.486423 6.013957 3.823053 47 H 2.675311 8.954790 7.711378 9.131670 8.198070 48 H 2.675983 8.049685 6.696987 8.348012 6.086851 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986568 4.819060 0.000000 39 H 3.160630 4.704098 2.417849 0.000000 40 H 4.943013 6.141598 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419916 7.186390 4.509243 5.359057 4.690394 43 H 6.815655 5.592480 6.666637 8.346207 9.352673 44 H 7.264371 8.337993 3.665573 4.669483 7.148533 45 H 8.005245 6.735943 7.466528 9.319504 11.188409 46 H 5.530272 4.931011 4.381818 6.019707 9.493497 47 H 9.738500 8.532578 8.828272 10.760042 13.291495 48 H 7.848848 7.210312 6.450119 8.087601 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.484548 7.609223 0.000000 44 H 5.814445 4.166836 9.292452 0.000000 45 H 11.663856 9.210700 2.258236 10.081016 0.000000 46 H 8.486105 7.979926 4.793830 7.412931 4.297529 47 H 13.212377 11.098822 4.705960 11.244863 2.453101 48 H 10.529127 10.123469 6.345218 8.946729 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690205749 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1449 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3046 1941. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 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 0.000000608 -0.000002851 -0.000001905 2 9 0.000000376 -0.000002056 -0.000000410 3 9 -0.000000265 0.000001372 0.000000265 4 8 -0.000000250 0.000001394 0.000000599 5 7 0.000000152 -0.000000807 0.000002668 6 7 0.000000078 -0.000000256 -0.000001332 7 7 -0.000000218 0.000000352 0.000003644 8 7 -0.000000038 -0.000000809 0.000004942 9 7 -0.000000329 0.000002059 -0.000000594 10 6 -0.000000061 0.000000126 0.000000166 11 6 0.000000103 -0.000000361 -0.000001466 12 6 0.000000174 -0.000001144 0.000001283 13 6 -0.000000083 0.000000393 0.000000257 14 6 -0.000000134 0.000000994 -0.000002518 15 6 0.000000166 -0.000000961 -0.000001607 16 6 0.000000170 -0.000000625 -0.000000164 17 6 -0.000000352 0.000001849 0.000000521 18 6 0.000000331 -0.000001136 -0.000001443 19 6 0.000000030 -0.000000372 -0.000000104 20 6 -0.000000386 0.000002198 0.000000534 21 6 0.000000279 -0.000001742 0.000003680 22 6 0.000000477 -0.000002568 -0.000001901 23 6 -0.000000193 0.000001054 0.000000308 24 6 0.000000072 -0.000000475 -0.000001341 25 6 -0.000000082 0.000000232 0.000004760 26 6 0.000000275 -0.000001280 -0.000001606 27 6 -0.000000132 0.000001021 -0.000000843 28 6 0.000000171 -0.000000620 -0.000001479 29 6 -0.000000252 0.000001676 -0.000000647 30 6 -0.000000120 0.000000834 -0.000000927 31 6 -0.000000358 0.000001484 -0.000000694 32 1 0.000000267 -0.000001207 -0.000001821 33 1 0.000000202 -0.000001346 0.000001309 34 1 0.000000387 -0.000002223 0.000000932 35 1 -0.000000279 0.000001857 -0.000002231 36 1 -0.000000202 0.000001430 -0.000002525 37 1 -0.000000018 0.000000626 -0.000003696 38 1 -0.000000301 0.000001395 0.000001666 39 1 -0.000000521 0.000002708 0.000000735 40 1 0.000000239 -0.000001236 -0.000000308 41 1 -0.000000618 0.000003297 0.000000808 42 1 0.000000374 -0.000002674 0.000003403 43 1 0.000000667 -0.000003497 -0.000002043 44 1 -0.000000357 0.000001167 0.000005654 45 1 0.000000495 -0.000002442 -0.000001941 46 1 -0.000000291 0.000001648 -0.000000671 47 1 0.000000254 -0.000001291 -0.000001609 48 1 -0.000000507 0.000002815 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000023 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 21 41 DE= -3.00D-11 DEPred=-2.31D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00035 0.00245 0.00274 0.00341 0.00514 Eigenvalues --- 0.00616 0.00978 0.01322 0.01468 0.01491 Eigenvalues --- 0.01797 0.01897 0.01935 0.02051 0.02063 Eigenvalues --- 0.02125 0.02131 0.02159 0.02161 0.02173 Eigenvalues --- 0.02175 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02464 Eigenvalues --- 0.02506 0.02673 0.02907 0.03877 0.04780 Eigenvalues --- 0.04879 0.04925 0.05349 0.05597 0.05612 Eigenvalues --- 0.05691 0.05882 0.06168 0.06713 0.07016 Eigenvalues --- 0.07428 0.08144 0.08626 0.09337 0.12421 Eigenvalues --- 0.14607 0.15241 0.15651 0.15960 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16029 0.16097 0.16130 0.16955 0.17358 Eigenvalues --- 0.17936 0.18739 0.20045 0.21771 0.21988 Eigenvalues --- 0.22605 0.22724 0.23366 0.23673 0.24132 Eigenvalues --- 0.24159 0.24592 0.24744 0.24931 0.25023 Eigenvalues --- 0.25080 0.25659 0.25857 0.26256 0.26950 Eigenvalues --- 0.27159 0.28279 0.29383 0.29504 0.30930 Eigenvalues --- 0.32137 0.32886 0.33802 0.34438 0.34484 Eigenvalues --- 0.34514 0.34555 0.34817 0.34979 0.35296 Eigenvalues --- 0.35398 0.35411 0.35428 0.35483 0.35535 Eigenvalues --- 0.35556 0.35614 0.35706 0.35996 0.36074 Eigenvalues --- 0.36343 0.41192 0.41708 0.42349 0.42481 Eigenvalues --- 0.42862 0.44258 0.44863 0.45518 0.46229 Eigenvalues --- 0.46630 0.47017 0.47351 0.47454 0.47598 Eigenvalues --- 0.47913 0.48664 0.49308 0.49972 0.51993 Eigenvalues --- 0.53123 0.54215 0.55774 0.56635 0.61391 Eigenvalues --- 0.63838 0.66895 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.53384720D-13. 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=T Rises=F RFO-DIIS coefs: 0.68477 0.31523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 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0.00004 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 -0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 0.00000 -0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 -0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 0.00000 -0.00000 0.00000 0.00000 3.13808 D106 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D107 -0.00297 -0.00000 -0.00000 0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.765839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717535 2.571041 2 9 0 -3.569023 -1.119689 1.742121 3 9 0 -7.011744 -1.113252 -1.426509 4 8 0 -0.871374 0.273060 -1.265552 5 7 0 -2.120331 2.042583 0.712807 6 7 0 1.547397 -1.021879 0.237520 7 7 0 -1.811951 2.737049 -0.404614 8 7 0 -3.473015 3.764851 0.721290 9 7 0 8.646050 0.961567 -1.665544 10 6 0 -1.558781 -0.215589 -0.141354 11 6 0 -0.888444 -1.567464 0.263004 12 6 0 -1.430076 0.804266 1.015046 13 6 0 -3.037042 -0.461442 -0.474262 14 6 0 -0.806242 -2.524843 -0.929108 15 6 0 0.476069 -1.387609 0.873751 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518170 -0.259383 -1.770198 18 6 0 2.649625 -0.972638 1.061990 19 6 0 -5.304878 -1.123489 0.181526 20 6 0 -4.850656 -0.472862 -2.110420 21 6 0 -3.111914 2.667151 1.367493 22 6 0 2.402369 -1.318554 2.368230 23 6 0 -5.723343 -0.901801 -1.122332 24 6 0 3.944636 -0.566127 0.496869 25 6 0 -2.653394 3.757816 -0.355679 26 6 0 5.123533 -0.588516 1.258123 27 6 0 4.012529 -0.142279 -0.838895 28 6 0 6.332673 -0.196634 0.707973 29 6 0 5.216831 0.251326 -1.400567 30 6 0 6.386792 0.227276 -0.628472 31 6 0 7.632063 0.631930 -1.200410 32 1 0 -1.531292 -2.011215 1.029352 33 1 0 -0.370853 1.027314 1.166609 34 1 0 -1.849758 0.411560 1.941047 35 1 0 -0.150373 -2.115443 -1.698750 36 1 0 -1.797039 -2.689003 -1.360394 37 1 0 -0.407150 -3.490123 -0.606763 38 1 0 -1.063171 1.229308 -1.327847 39 1 0 -2.812913 0.067709 -2.525797 40 1 0 -5.990692 -1.460189 0.949704 41 1 0 -5.210849 -0.312636 -3.120348 42 1 0 -3.526576 2.297239 2.294916 43 1 0 3.085496 -1.356975 3.204661 44 1 0 -2.666589 4.519249 -1.123507 45 1 0 5.103917 -0.920265 2.290928 46 1 0 3.102732 -0.125496 -1.428259 47 1 0 7.237942 -0.218823 1.305219 48 1 0 5.257998 0.578733 -2.434049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081996 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128345 4.803025 7 N 5.937861 4.750811 6.550339 2.774373 1.351300 8 N 7.162865 4.990996 6.397776 4.786302 2.189984 9 N 9.353280 12.851141 15.796472 9.550675 11.078813 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653845 19 C 6.535790 2.334237 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832682 6.107910 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143442 5.873030 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636240 11.137369 5.196567 6.605741 25 C 7.079826 5.387874 6.623382 4.018331 2.089938 26 C 4.704441 8.722209 12.439757 6.561262 7.726164 27 C 4.975673 8.068265 11.082539 4.920066 6.692785 28 C 6.079266 9.998254 13.545098 7.484231 8.744564 29 C 6.293514 9.431193 12.304503 6.089740 7.842761 30 C 6.767551 10.322417 13.489057 7.286216 8.801449 31 C 8.192396 11.712856 14.749165 8.511255 10.037905 32 H 2.768475 2.335639 6.072310 3.304541 4.108582 33 H 3.280476 3.894757 7.443637 2.595155 2.073012 34 H 3.418389 2.310880 6.349141 3.355398 2.059616 35 H 4.381664 4.951595 6.939519 2.532281 5.194759 36 H 4.783734 3.902342 5.447982 3.104781 5.175962 37 H 3.818120 4.597136 7.066977 3.848513 5.940294 38 H 5.212534 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461615 6.134073 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188428 6.698280 44 H 8.013484 6.389353 7.120200 4.612277 3.131186 45 H 4.435787 8.692574 12.674613 7.055259 7.966096 46 H 4.905846 7.453325 10.162593 3.997354 6.046909 47 H 6.778647 10.853245 14.536708 8.521256 9.645837 48 H 7.116989 9.911677 12.426766 6.247241 8.153851 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682325 12.665982 0.000000 10 C 3.231406 2.975143 4.500261 10.384961 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427781 1.547233 13 C 4.673093 3.425792 4.413725 11.829571 1.535099 14 C 3.026472 5.382756 7.028210 10.101644 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695324 12.928534 2.577940 17 C 5.502026 3.708721 4.733288 12.225789 2.548383 18 C 1.377346 5.984845 7.748973 6.865691 4.442053 19 C 6.853257 5.239070 5.248137 14.226297 3.868046 20 C 6.837347 4.737830 5.279649 13.580006 3.844457 21 C 6.049376 2.198897 1.323978 12.262057 3.605417 22 C 2.314934 6.472795 7.941885 7.775207 4.817182 23 C 7.397788 5.390300 5.499142 14.499885 4.333218 24 C 2.453921 6.697906 8.592396 5.395662 5.551378 25 C 6.390931 1.323776 1.353399 11.713760 4.126992 26 C 3.744086 7.869245 9.650939 4.833086 6.837465 27 C 2.830060 6.511812 8.586804 4.834392 5.615285 28 C 4.878650 8.728073 10.575682 3.510944 7.937050 29 C 4.215344 7.521604 9.610440 3.512008 6.907426 30 C 5.072482 8.577207 10.561822 2.592094 7.972800 31 C 6.467294 9.708462 11.697473 1.163263 9.290398 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451452 2.160266 34 H 4.061700 3.303249 3.920119 11.111795 2.194169 35 H 2.797757 5.289831 7.174566 9.319128 2.831702 36 H 4.064220 5.509608 6.985308 11.066973 2.767779 37 H 3.259647 6.386863 7.987359 10.143914 3.502204 38 H 3.785932 1.919979 4.054046 9.718780 1.934198 39 H 5.275928 3.553410 4.964693 11.525921 2.708999 40 H 7.584332 6.075595 5.804473 15.064483 4.730885 41 H 7.579722 5.313031 5.865505 13.991201 4.713961 42 H 6.402705 3.228132 2.152452 12.870202 4.015214 43 H 3.358863 7.333000 8.684140 7.746889 5.836770 44 H 7.093248 2.103200 2.150051 11.871256 4.960903 45 H 4.107998 8.274728 9.898375 5.633975 7.127699 46 H 2.448957 5.778938 7.936989 5.653883 4.836728 47 H 5.845270 9.672708 11.442692 3.493067 8.914870 48 H 4.844357 7.665580 9.815197 3.495148 7.235735 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821706 4.490067 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585314 6.196902 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570818 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704380 8.343398 6.610262 4.731301 27 C 5.221577 5.827091 7.066206 5.376364 4.121959 28 C 7.363539 7.833031 9.447718 7.685356 5.978772 29 C 6.584060 7.093821 8.336216 6.648818 5.507581 30 C 7.546184 8.008589 9.450226 7.707417 6.308817 31 C 8.920648 9.330611 10.749538 9.013535 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939329 6.406796 5.623077 43 H 4.948722 5.464043 7.198745 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359224 6.877132 8.609995 6.919051 4.862487 46 H 4.568274 5.232642 6.222523 4.613685 3.713696 47 H 8.303204 8.733009 10.430758 8.661341 6.875693 48 H 7.046915 7.528443 8.586642 6.976534 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309843 6.821783 4.537021 4.997878 22 C 6.661482 7.300767 1.373701 8.013824 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805585 1.470261 9.271656 9.174083 25 C 4.907324 4.345870 7.246308 5.580869 5.079932 26 C 9.131709 9.162864 2.511223 10.497476 10.528290 27 C 8.122973 7.588970 2.482009 9.424336 8.960027 28 C 10.328029 10.157971 3.780523 11.686266 11.536311 29 C 9.444106 8.757722 3.762024 10.728443 10.118430 30 C 10.474149 9.982417 4.273626 11.797280 11.356346 31 C 11.819736 11.200303 5.702437 13.128431 12.564511 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624091 5.471833 5.749616 34 H 2.893107 4.123967 4.788860 4.170149 5.118786 35 H 4.556734 3.846052 4.094835 5.575691 4.996019 36 H 3.357624 3.005541 5.346651 4.139237 3.846867 37 H 4.534872 4.633541 4.297248 5.496372 5.577597 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802244 7.096313 4.396608 5.369696 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794190 4.896808 7.949802 6.364289 5.537627 45 H 9.253821 9.553528 2.745283 10.622330 10.893371 46 H 7.362237 6.631077 2.669138 8.618312 7.990142 47 H 11.258339 11.187215 4.656184 12.625507 12.564446 48 H 9.784750 8.841055 4.629541 11.014224 10.168355 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075058 8.853524 0.000000 24 C 7.810696 2.539040 9.808379 0.000000 25 C 2.090242 7.664851 5.632439 7.934565 0.000000 26 C 8.856292 3.028205 11.109429 1.403498 9.054035 27 C 7.969863 3.776491 9.769565 1.403040 7.738137 28 C 9.891231 4.411627 12.214532 2.425657 9.875142 29 C 9.103096 4.958785 11.004295 2.426308 8.679153 30 C 10.008111 5.219717 12.172677 2.803570 9.708970 31 C 11.232510 6.624899 13.443411 4.232401 10.783105 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825931 6.132690 4.648769 3.870787 34 H 2.647583 4.610462 5.110173 6.051159 4.137416 35 H 6.406697 4.867427 5.732641 4.897981 6.524118 36 H 6.152938 5.780640 4.320488 6.397098 6.580597 37 H 7.008956 4.632461 5.935244 5.357779 7.592185 38 H 3.678261 5.671204 5.128456 5.624171 3.141222 39 H 4.690864 7.285080 3.373465 7.429853 4.283894 40 H 5.049440 8.513268 2.162547 9.985747 6.330020 41 H 5.781468 9.439144 2.145188 9.847406 5.545498 42 H 1.081154 6.944907 5.170805 8.200662 3.149823 43 H 7.614241 1.080627 9.824749 2.948847 8.471833 44 H 3.135867 8.483308 6.223466 8.496762 1.081442 45 H 9.012334 2.731844 11.352543 2.165178 9.437417 46 H 7.364572 4.040696 8.865429 2.146876 7.025918 47 H 10.744870 5.071703 13.204331 3.408799 10.789381 48 H 9.427016 5.900525 11.158065 3.409678 8.775893 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520688 8.393764 33 H 5.727788 4.960245 6.829763 6.197964 7.037623 34 H 7.077663 6.511622 8.297141 7.818487 8.630014 35 H 6.236079 4.686414 7.176631 5.873447 7.026261 36 H 7.691748 6.364656 8.751130 7.605361 8.718686 37 H 6.518096 5.549370 7.615827 6.801303 7.744493 38 H 6.947447 5.280440 7.802332 6.356112 7.549513 39 H 8.816794 7.033945 9.704066 8.110280 9.394673 40 H 11.152619 10.246970 12.390332 11.578498 12.591278 41 H 11.227046 9.502880 12.162335 10.583582 11.874604 42 H 9.177522 8.521158 10.292842 9.710280 10.540675 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614959 8.149936 10.323788 8.968848 10.031441 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255475 0.000000 34 H 9.991108 2.608150 1.779345 0.000000 35 H 8.268174 3.059467 4.258617 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529434 1.776223 37 H 9.053877 2.475427 4.853186 4.878072 1.774293 38 H 8.716662 4.034416 2.596617 3.460217 3.486850 39 H 10.543838 4.313185 4.529720 4.582423 3.541084 40 H 13.949172 4.494021 6.149578 4.651186 6.446161 41 H 13.019937 5.800372 6.602956 6.118750 5.556930 42 H 11.811257 4.913817 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667423 5.392695 5.923644 44 H 11.008151 6.969266 4.765359 5.189587 7.119086 45 H 4.581515 6.841618 5.918637 7.088707 6.704740 46 H 4.597875 5.574044 4.486435 6.013967 3.823054 47 H 2.675311 8.954788 7.711409 9.131700 8.198060 48 H 2.675982 8.049685 6.697008 8.348030 6.086848 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359049 4.690386 43 H 6.815657 5.592482 6.666628 8.346203 9.352682 44 H 7.264374 8.337994 3.665572 4.669479 7.148534 45 H 8.005235 6.735922 7.466536 9.319502 11.188420 46 H 5.530274 4.931008 4.381817 6.019698 9.493496 47 H 9.738489 8.532556 8.828283 10.760040 13.291506 48 H 7.848846 7.210302 6.450124 8.087593 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663855 9.210742 2.258239 10.081044 0.000000 46 H 8.486095 7.979938 4.793828 7.412934 4.297529 47 H 13.212374 11.098870 4.705962 11.244899 2.453102 48 H 10.529116 10.123493 6.345217 8.946746 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687018710 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 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 0.000000604 -0.000002857 -0.000001996 2 9 0.000000398 -0.000002049 -0.000000414 3 9 -0.000000227 0.000001377 0.000000293 4 8 -0.000000287 0.000001343 0.000000559 5 7 0.000000153 -0.000000837 0.000002714 6 7 0.000000114 -0.000000235 -0.000001442 7 7 -0.000000211 0.000000395 0.000003503 8 7 0.000000037 -0.000000846 0.000004990 9 7 -0.000000293 0.000002078 -0.000000603 10 6 0.000000018 0.000000070 0.000000184 11 6 0.000000069 -0.000000296 -0.000001482 12 6 0.000000150 -0.000001173 0.000001307 13 6 -0.000000042 0.000000445 0.000000177 14 6 -0.000000103 0.000000981 -0.000002539 15 6 0.000000174 -0.000001033 -0.000001453 16 6 0.000000066 -0.000000677 -0.000000042 17 6 -0.000000384 0.000001842 0.000000473 18 6 0.000000227 -0.000001132 -0.000001427 19 6 0.000000066 -0.000000360 -0.000000093 20 6 -0.000000431 0.000002177 0.000000586 21 6 0.000000180 -0.000001694 0.000003768 22 6 0.000000498 -0.000002612 -0.000001847 23 6 -0.000000203 0.000001087 0.000000210 24 6 0.000000125 -0.000000471 -0.000001334 25 6 -0.000000100 0.000000229 0.000004752 26 6 0.000000311 -0.000001283 -0.000001571 27 6 -0.000000141 0.000001031 -0.000000922 28 6 0.000000172 -0.000000598 -0.000001502 29 6 -0.000000172 0.000001666 -0.000000630 30 6 -0.000000026 0.000000881 -0.000000977 31 6 -0.000000540 0.000001416 -0.000000622 32 1 0.000000251 -0.000001208 -0.000001827 33 1 0.000000204 -0.000001317 0.000001312 34 1 0.000000386 -0.000002236 0.000000932 35 1 -0.000000279 0.000001863 -0.000002218 36 1 -0.000000207 0.000001444 -0.000002518 37 1 -0.000000030 0.000000648 -0.000003684 38 1 -0.000000286 0.000001422 0.000001691 39 1 -0.000000498 0.000002693 0.000000743 40 1 0.000000233 -0.000001233 -0.000000313 41 1 -0.000000613 0.000003300 0.000000806 42 1 0.000000405 -0.000002654 0.000003359 43 1 0.000000685 -0.000003488 -0.000002034 44 1 -0.000000352 0.000001156 0.000005648 45 1 0.000000473 -0.000002416 -0.000001948 46 1 -0.000000291 0.000001631 -0.000000669 47 1 0.000000239 -0.000001268 -0.000001600 48 1 -0.000000523 0.000002798 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000028 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 21 42 DE= 1.27D-11 DEPred=-3.77D-12 R=-3.38D+00 Trust test=-3.38D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00035 0.00230 0.00257 0.00333 0.00518 Eigenvalues --- 0.00614 0.00977 0.01310 0.01463 0.01494 Eigenvalues --- 0.01798 0.01910 0.01944 0.02052 0.02064 Eigenvalues --- 0.02125 0.02131 0.02159 0.02163 0.02172 Eigenvalues --- 0.02175 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02467 Eigenvalues --- 0.02506 0.02669 0.02910 0.03883 0.04747 Eigenvalues --- 0.04878 0.04931 0.05346 0.05596 0.05604 Eigenvalues --- 0.05690 0.05886 0.06155 0.06702 0.07004 Eigenvalues --- 0.07442 0.08196 0.08610 0.09335 0.12454 Eigenvalues --- 0.14586 0.15349 0.15557 0.15961 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16029 0.16095 0.16131 0.16927 0.17329 Eigenvalues --- 0.17970 0.18784 0.19908 0.21743 0.21980 Eigenvalues --- 0.22623 0.22720 0.23349 0.23711 0.24112 Eigenvalues --- 0.24150 0.24590 0.24746 0.24919 0.25022 Eigenvalues --- 0.25085 0.25647 0.25861 0.26275 0.26897 Eigenvalues --- 0.27130 0.28178 0.29227 0.29477 0.31006 Eigenvalues --- 0.32139 0.32818 0.33552 0.34439 0.34480 Eigenvalues --- 0.34508 0.34543 0.34805 0.34972 0.35304 Eigenvalues --- 0.35396 0.35409 0.35430 0.35476 0.35534 Eigenvalues --- 0.35558 0.35614 0.35677 0.35989 0.36085 Eigenvalues --- 0.36299 0.41247 0.41748 0.42345 0.42573 Eigenvalues --- 0.42874 0.44154 0.44780 0.45532 0.46187 Eigenvalues --- 0.46550 0.46750 0.47339 0.47447 0.47566 Eigenvalues --- 0.47914 0.48666 0.49056 0.49881 0.51917 Eigenvalues --- 0.53095 0.54214 0.55779 0.56608 0.61196 Eigenvalues --- 0.63768 0.66853 1.26198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.18926110D-12. 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=T Rises=F RFO-DIIS coefs: 0.44298 0.55702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 0.00000 1.98158 A37 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 0.00000 2.09295 A45 2.00001 0.00000 0.00000 -0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A47 2.20639 -0.00000 -0.00000 0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 0.00000 -0.00000 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 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2.07330 0.00000 -0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 -0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80053 0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.161299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717550 2.571036 2 9 0 -3.569021 -1.119685 1.742124 3 9 0 -7.011749 -1.113243 -1.426498 4 8 0 -0.871375 0.273053 -1.265558 5 7 0 -2.120323 2.042581 0.712803 6 7 0 1.547395 -1.021882 0.237518 7 7 0 -1.811946 2.737045 -0.404620 8 7 0 -3.473000 3.764854 0.721290 9 7 0 8.646045 0.961586 -1.665534 10 6 0 -1.558780 -0.215593 -0.141357 11 6 0 -0.888446 -1.567469 0.263000 12 6 0 -1.430070 0.804263 1.015042 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806245 -2.524847 -0.929112 15 6 0 0.476067 -1.387617 0.873747 16 6 0 -3.968786 -0.897412 0.469190 17 6 0 -3.518173 -0.259385 -1.770197 18 6 0 2.649623 -0.972644 1.061989 19 6 0 -5.304879 -1.123483 0.181532 20 6 0 -4.850660 -0.472861 -2.110416 21 6 0 -3.111901 2.667154 1.367492 22 6 0 2.402367 -1.318567 2.368227 23 6 0 -5.723346 -0.901796 -1.122325 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653384 3.757814 -0.355683 26 6 0 5.123528 -0.588508 1.258127 27 6 0 4.012527 -0.142284 -0.838895 28 6 0 6.332668 -0.196621 0.707979 29 6 0 5.216829 0.251326 -1.400565 30 6 0 6.386788 0.227285 -0.628467 31 6 0 7.632058 0.631945 -1.200403 32 1 0 -1.531294 -2.011220 1.029348 33 1 0 -0.370846 1.027309 1.166601 34 1 0 -1.849751 0.411558 1.941044 35 1 0 -0.150374 -2.115449 -1.698753 36 1 0 -1.797043 -2.689004 -1.360399 37 1 0 -0.407156 -3.490129 -0.606768 38 1 0 -1.063170 1.229302 -1.327853 39 1 0 -2.812917 0.067704 -2.525798 40 1 0 -5.990692 -1.460179 0.949713 41 1 0 -5.210855 -0.312635 -3.120343 42 1 0 -3.526561 2.297245 2.294918 43 1 0 3.085494 -1.356991 3.204657 44 1 0 -2.666580 4.519247 -1.123513 45 1 0 5.103911 -0.920252 2.290934 46 1 0 3.102732 -0.125507 -1.428262 47 1 0 7.237935 -0.218802 1.305228 48 1 0 5.257997 0.578729 -2.434048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.082001 3.627417 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719876 3.128345 4.803018 7 N 5.937867 4.750809 6.550337 2.774373 1.351300 8 N 7.162869 4.990996 6.397779 4.786302 2.189984 9 N 9.353280 12.851134 15.796474 9.550672 11.078796 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918842 14 C 3.914420 4.091811 6.383440 2.818809 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257454 9.977697 4.400757 5.653838 19 C 6.535788 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965193 3.832683 6.107913 4.205309 1.342362 22 C 1.712523 6.007415 10.152226 5.143446 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137369 5.196567 6.605731 25 C 7.079831 5.387874 6.623382 4.018332 2.089938 26 C 4.704441 8.722202 12.439756 6.561260 7.726149 27 C 4.975673 8.068262 11.082541 4.920066 6.692776 28 C 6.079266 9.998247 13.545097 7.484229 8.744547 29 C 6.293514 9.431189 12.304505 6.089740 7.842750 30 C 6.767551 10.322411 13.489058 7.286214 8.801434 31 C 8.192395 11.712849 14.749166 8.511253 10.037888 32 H 2.768475 2.335640 6.072308 3.304540 4.108583 33 H 3.280482 3.894757 7.443636 2.595155 2.073012 34 H 3.418391 2.310880 6.349141 3.355398 2.059616 35 H 4.381661 4.951598 6.939525 2.532280 5.194758 36 H 4.783733 3.902348 5.447987 3.104777 5.175962 37 H 3.818116 4.597139 7.066980 3.848512 5.940294 38 H 5.212539 4.606711 6.393969 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458154 42 H 5.871828 3.461617 6.134078 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188432 6.698281 44 H 8.013489 6.389352 7.120199 4.612277 3.131186 45 H 4.435787 8.692566 12.674611 7.055257 7.966080 46 H 4.905846 7.453323 10.162596 3.997356 6.046906 47 H 6.778647 10.853237 14.536707 8.521254 9.645818 48 H 7.116989 9.911673 12.426770 6.247240 8.153842 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682309 12.665958 0.000000 10 C 3.231404 2.975143 4.500262 10.384957 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578358 2.428357 3.609010 10.427768 1.547233 13 C 4.673093 3.425791 4.413727 11.829569 1.535099 14 C 3.026475 5.382754 7.028212 10.101649 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315644 4.695326 12.928530 2.577940 17 C 5.502027 3.708721 4.733291 12.225790 2.548383 18 C 1.377346 5.984841 7.748966 6.865691 4.442051 19 C 6.853256 5.239069 5.248139 14.226295 3.868046 20 C 6.837348 4.737829 5.279652 13.580008 3.844457 21 C 6.049369 2.198897 1.323978 12.262035 3.605418 22 C 2.314934 6.472797 7.941883 7.775207 4.817183 23 C 7.397788 5.390299 5.499145 14.499885 4.333218 24 C 2.453921 6.697898 8.592384 5.395662 5.551375 25 C 6.390926 1.323776 1.353399 11.713740 4.126992 26 C 3.744087 7.869233 9.650920 4.833085 6.837460 27 C 2.830060 6.511806 8.586794 4.834392 5.615283 28 C 4.878650 8.728058 10.575660 3.510943 7.937045 29 C 4.215344 7.521594 9.610426 3.512008 6.907424 30 C 5.072482 8.577193 10.561802 2.592093 7.972796 31 C 6.467294 9.708446 11.697451 1.163263 9.290394 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956692 2.732893 4.161228 9.451436 2.160266 34 H 4.061693 3.303249 3.920119 11.111780 2.194169 35 H 2.797759 5.289830 7.174567 9.319133 2.831703 36 H 4.064222 5.509605 6.985310 11.066978 2.767778 37 H 3.259652 6.386861 7.987360 10.143924 3.502204 38 H 3.785930 1.919978 4.054047 9.718773 1.934198 39 H 5.275930 3.553410 4.964696 11.525922 2.708999 40 H 7.584331 6.075593 5.804475 15.064479 4.730885 41 H 7.579723 5.313030 5.865509 13.991204 4.713961 42 H 6.402697 3.228132 2.152452 12.870179 4.015215 43 H 3.358864 7.333003 8.684139 7.746889 5.836770 44 H 7.093243 2.103200 2.150051 11.871235 4.960903 45 H 4.107999 8.274715 9.898354 5.633974 7.127695 46 H 2.448956 5.778937 7.936986 5.653882 4.836728 47 H 5.845270 9.672691 11.442667 3.493067 8.914865 48 H 4.844357 7.665572 9.815185 3.495148 7.235733 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450112 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181652 6.530931 24 C 4.941259 5.570809 7.049671 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171910 6.704368 8.343395 6.610267 4.731302 27 C 5.221577 5.827084 7.066206 5.376366 4.121959 28 C 7.363540 7.833017 9.447715 7.685362 5.978773 29 C 6.584060 7.093812 8.336215 6.648821 5.507581 30 C 7.546184 8.008577 9.450224 7.707421 6.308817 31 C 8.920648 9.330598 10.749535 9.013539 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149369 5.092272 3.427713 5.616226 6.467613 41 H 5.630705 5.713423 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939332 6.406798 5.623074 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982572 45 H 6.359225 6.877119 8.609991 6.919058 4.862487 46 H 4.568274 5.232638 6.222525 4.613684 3.713696 47 H 8.303205 8.732994 10.430754 8.661348 6.875693 48 H 7.046914 7.528435 8.586642 6.976536 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824347 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309847 6.821774 4.537024 4.997881 22 C 6.661479 7.300768 1.373701 8.013822 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805585 1.470261 9.271654 9.174084 25 C 4.907324 4.345872 7.246303 5.580868 5.079933 26 C 9.131704 9.162864 2.511223 10.497473 10.528290 27 C 8.122972 7.588972 2.482009 9.424335 8.960030 28 C 10.328024 10.157971 3.780524 11.686262 11.536312 29 C 9.444105 8.757723 3.762024 10.728443 10.118432 30 C 10.474145 9.982417 4.273626 11.797278 11.356347 31 C 11.819732 11.200304 5.702437 13.128428 12.564513 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624084 5.471832 5.749616 34 H 2.893107 4.123967 4.788853 4.170149 5.118787 35 H 4.556738 3.846056 4.094836 5.575697 4.996023 36 H 3.357629 3.005541 5.346652 4.139243 3.846869 37 H 4.534874 4.633541 4.297252 5.496374 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802248 7.096304 4.396612 5.369701 43 H 7.580031 8.340404 2.220076 8.921445 9.592405 44 H 5.794190 4.896808 7.949798 6.364288 5.537628 45 H 9.253816 9.553526 2.745284 10.622325 10.893371 46 H 7.362237 6.631081 2.669138 8.618313 7.990146 47 H 11.258333 11.187213 4.656184 12.625503 12.564445 48 H 9.784749 8.841058 4.629541 11.014225 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075061 8.853523 0.000000 24 C 7.810683 2.539041 9.808379 0.000000 25 C 2.090242 7.664852 5.632440 7.934555 0.000000 26 C 8.856273 3.028205 11.109428 1.403498 9.054019 27 C 7.969853 3.776492 9.769566 1.403040 7.738129 28 C 9.891210 4.411627 12.214531 2.425657 9.875124 29 C 9.103082 4.958785 11.004297 2.426308 8.679142 30 C 10.008092 5.219717 12.172677 2.803570 9.708953 31 C 11.232489 6.624898 13.443411 4.232400 10.783086 32 H 4.949731 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825931 6.132690 4.648757 3.870787 34 H 2.647583 4.610458 5.110173 6.051148 4.137416 35 H 6.406698 4.867426 5.732647 4.897983 6.524118 36 H 6.152940 5.780639 4.320492 6.397100 6.580596 37 H 7.008957 4.632461 5.935246 5.357785 7.592185 38 H 3.678261 5.671207 5.128456 5.624169 3.141222 39 H 4.690868 7.285082 3.373465 7.429855 4.283896 40 H 5.049441 8.513265 2.162546 9.985744 6.330019 41 H 5.781472 9.439144 2.145188 9.847409 5.545499 42 H 1.081154 6.944901 5.170810 8.200648 3.149823 43 H 7.614238 1.080627 9.824747 2.948847 8.471835 44 H 3.135867 8.483309 6.223466 8.496753 1.081442 45 H 9.012313 2.731843 11.352540 2.165178 9.437400 46 H 7.364568 4.040697 8.865432 2.146876 7.025916 47 H 10.744846 5.071702 13.204329 3.408799 10.789360 48 H 9.427005 5.900525 11.158068 3.409678 8.775884 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520689 8.393764 33 H 5.727773 4.960235 6.829747 6.197952 7.037608 34 H 7.077650 6.511613 8.297126 7.818476 8.630001 35 H 6.236084 4.686415 7.176636 5.873449 7.026265 36 H 7.691753 6.364657 8.751135 7.605363 8.718690 37 H 6.518106 5.549374 7.615838 6.801309 7.744502 38 H 6.947443 5.280438 7.802326 6.356108 7.549507 39 H 8.816795 7.033948 9.704067 8.110283 9.394674 40 H 11.152615 10.246969 12.390328 11.578497 12.591275 41 H 11.227047 9.502884 12.162337 10.583586 11.874607 42 H 9.177502 8.521146 10.292819 9.710265 10.540655 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614944 8.149930 10.323770 8.968838 10.031425 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354969 3.255477 0.000000 34 H 9.991094 2.608152 1.779345 0.000000 35 H 8.268179 3.059467 4.258614 4.745710 0.000000 36 H 9.998112 2.498180 4.714950 4.529436 1.776223 37 H 9.053886 2.475426 4.853185 4.878072 1.774293 38 H 8.716655 4.034416 2.596617 3.460217 3.486849 39 H 10.543839 4.313183 4.529720 4.582423 3.541087 40 H 13.949169 4.494020 6.149578 4.651186 6.446166 41 H 13.019940 5.800370 6.602956 6.118751 5.556935 42 H 11.811235 4.913820 3.583904 2.548084 6.842507 43 H 6.635636 5.145359 4.667424 5.392692 5.923642 44 H 11.008133 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841620 5.918621 7.088692 6.704746 46 H 4.597874 5.574043 4.486429 6.013963 3.823053 47 H 2.675310 8.954789 7.711391 9.131683 8.198066 48 H 2.675982 8.049685 6.696998 8.348021 6.086849 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943008 6.141596 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419911 7.186387 4.509243 5.359053 4.690390 43 H 6.815656 5.592481 6.666632 8.346205 9.352678 44 H 7.264372 8.337993 3.665572 4.669481 7.148533 45 H 8.005241 6.735934 7.466531 9.319503 11.188414 46 H 5.530273 4.931009 4.381818 6.019703 9.493497 47 H 9.738495 8.532568 8.828276 10.760040 13.291500 48 H 7.848846 7.210306 6.450121 8.087596 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814443 4.166836 9.292448 0.000000 45 H 11.663855 9.210719 2.258238 10.081028 0.000000 46 H 8.486100 7.979933 4.793829 7.412933 4.297529 47 H 13.212375 11.098844 4.705961 11.244879 2.453101 48 H 10.529122 10.123481 6.345218 8.946737 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689108939 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2923 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0073 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 0.000000572 -0.000002844 -0.000001974 2 9 0.000000383 -0.000002050 -0.000000434 3 9 -0.000000254 0.000001371 0.000000278 4 8 -0.000000261 0.000001361 0.000000582 5 7 0.000000119 -0.000000838 0.000002722 6 7 0.000000060 -0.000000247 -0.000001363 7 7 -0.000000171 0.000000380 0.000003543 8 7 0.000000017 -0.000000894 0.000004970 9 7 -0.000000358 0.000002049 -0.000000582 10 6 -0.000000011 0.000000097 0.000000168 11 6 0.000000116 -0.000000345 -0.000001464 12 6 0.000000175 -0.000001174 0.000001278 13 6 -0.000000074 0.000000425 0.000000195 14 6 -0.000000118 0.000000975 -0.000002545 15 6 0.000000206 -0.000000983 -0.000001515 16 6 0.000000121 -0.000000656 -0.000000064 17 6 -0.000000361 0.000001852 0.000000502 18 6 0.000000272 -0.000001135 -0.000001482 19 6 0.000000062 -0.000000368 -0.000000086 20 6 -0.000000413 0.000002185 0.000000560 21 6 0.000000206 -0.000001655 0.000003711 22 6 0.000000502 -0.000002585 -0.000001854 23 6 -0.000000194 0.000001070 0.000000242 24 6 0.000000120 -0.000000469 -0.000001324 25 6 -0.000000127 0.000000261 0.000004787 26 6 0.000000250 -0.000001285 -0.000001578 27 6 -0.000000173 0.000001009 -0.000000869 28 6 0.000000138 -0.000000651 -0.000001368 29 6 -0.000000306 0.000001664 -0.000000685 30 6 -0.000000100 0.000000853 -0.000000964 31 6 -0.000000246 0.000001517 -0.000000741 32 1 0.000000259 -0.000001207 -0.000001820 33 1 0.000000213 -0.000001331 0.000001314 34 1 0.000000378 -0.000002233 0.000000932 35 1 -0.000000287 0.000001858 -0.000002214 36 1 -0.000000202 0.000001438 -0.000002521 37 1 -0.000000029 0.000000643 -0.000003690 38 1 -0.000000300 0.000001421 0.000001678 39 1 -0.000000508 0.000002705 0.000000746 40 1 0.000000235 -0.000001239 -0.000000311 41 1 -0.000000617 0.000003299 0.000000807 42 1 0.000000395 -0.000002660 0.000003361 43 1 0.000000684 -0.000003494 -0.000002033 44 1 -0.000000350 0.000001158 0.000005652 45 1 0.000000489 -0.000002426 -0.000001959 46 1 -0.000000283 0.000001644 -0.000000665 47 1 0.000000280 -0.000001281 -0.000001599 48 1 -0.000000506 0.000002814 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 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 21 43 DE= 5.46D-11 DEPred=-3.16D-12 R=-1.73D+01 Trust test=-1.73D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00038 0.00225 0.00254 0.00338 0.00516 Eigenvalues --- 0.00612 0.00978 0.01326 0.01465 0.01491 Eigenvalues --- 0.01797 0.01894 0.01940 0.02052 0.02063 Eigenvalues --- 0.02125 0.02131 0.02159 0.02160 0.02172 Eigenvalues --- 0.02175 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02467 Eigenvalues --- 0.02506 0.02669 0.02906 0.03882 0.04772 Eigenvalues --- 0.04873 0.04927 0.05340 0.05597 0.05610 Eigenvalues --- 0.05690 0.05881 0.06171 0.06712 0.07009 Eigenvalues --- 0.07433 0.08162 0.08619 0.09333 0.12444 Eigenvalues --- 0.14595 0.15300 0.15631 0.15962 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16027 0.16096 0.16132 0.16953 0.17360 Eigenvalues --- 0.17941 0.18731 0.20045 0.21804 0.21988 Eigenvalues --- 0.22628 0.22737 0.23368 0.23698 0.24140 Eigenvalues --- 0.24150 0.24597 0.24745 0.24924 0.25018 Eigenvalues --- 0.25085 0.25667 0.25857 0.26291 0.26926 Eigenvalues --- 0.27160 0.28252 0.29317 0.29488 0.30997 Eigenvalues --- 0.32151 0.32895 0.33707 0.34436 0.34482 Eigenvalues --- 0.34510 0.34545 0.34814 0.34988 0.35306 Eigenvalues --- 0.35397 0.35414 0.35436 0.35481 0.35535 Eigenvalues --- 0.35556 0.35614 0.35695 0.35991 0.36083 Eigenvalues --- 0.36306 0.41299 0.41761 0.42352 0.42510 Eigenvalues --- 0.42868 0.44259 0.44833 0.45531 0.46218 Eigenvalues --- 0.46621 0.46906 0.47346 0.47459 0.47585 Eigenvalues --- 0.47916 0.48675 0.49166 0.49960 0.52032 Eigenvalues --- 0.53115 0.54242 0.55795 0.56624 0.61250 Eigenvalues --- 0.63827 0.66866 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.84456533D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.84676744D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 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3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.503732D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717535 2.571039 2 9 0 -3.569023 -1.119693 1.742119 3 9 0 -7.011744 -1.113250 -1.426511 4 8 0 -0.871374 0.273064 -1.265551 5 7 0 -2.120333 2.042582 0.712812 6 7 0 1.547397 -1.021879 0.237518 7 7 0 -1.811953 2.737051 -0.404607 8 7 0 -3.473018 3.764849 0.721298 9 7 0 8.646053 0.961560 -1.665546 10 6 0 -1.558781 -0.215588 -0.141353 11 6 0 -0.888444 -1.567464 0.263002 12 6 0 -1.430077 0.804265 1.015049 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806241 -2.524840 -0.929112 15 6 0 0.476069 -1.387609 0.873749 16 6 0 -3.968786 -0.897416 0.469186 17 6 0 -3.518170 -0.259379 -1.770198 18 6 0 2.649625 -0.972637 1.061989 19 6 0 -5.304878 -1.123491 0.181524 20 6 0 -4.850655 -0.472858 -2.110421 21 6 0 -3.111917 2.667148 1.367499 22 6 0 2.402368 -1.318553 2.368229 23 6 0 -5.723342 -0.901800 -1.122334 24 6 0 3.944637 -0.566127 0.496868 25 6 0 -2.653397 3.757816 -0.355670 26 6 0 5.123530 -0.588498 1.258128 27 6 0 4.012533 -0.142299 -0.838902 28 6 0 6.332671 -0.196618 0.707978 29 6 0 5.216836 0.251304 -1.400574 30 6 0 6.386794 0.227272 -0.628474 31 6 0 7.632065 0.631924 -1.200412 32 1 0 -1.531291 -2.011216 1.029349 33 1 0 -0.370854 1.027314 1.166612 34 1 0 -1.849759 0.411557 1.941048 35 1 0 -0.150372 -2.115438 -1.698753 36 1 0 -1.797038 -2.688999 -1.360398 37 1 0 -0.407149 -3.490121 -0.606770 38 1 0 -1.063171 1.229312 -1.327844 39 1 0 -2.812913 0.067715 -2.525797 40 1 0 -5.990691 -1.460192 0.949701 41 1 0 -5.210849 -0.312630 -3.120348 42 1 0 -3.526579 2.297234 2.294921 43 1 0 3.085495 -1.356976 3.204660 44 1 0 -2.666593 4.519252 -1.123497 45 1 0 5.103911 -0.920229 2.290939 46 1 0 3.102739 -0.125529 -1.428270 47 1 0 7.237936 -0.218792 1.305228 48 1 0 5.258006 0.578695 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081994 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803027 7 N 5.937859 4.750811 6.550338 2.774373 1.351300 8 N 7.162863 4.990995 6.397774 4.786301 2.189984 9 N 9.353281 12.851143 15.796473 9.550677 11.078820 10 C 3.865289 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678390 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746579 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653845 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832681 6.107909 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143441 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137370 5.196568 6.605744 25 C 7.079823 5.387874 6.623381 4.018331 2.089938 26 C 4.704441 8.722207 12.439756 6.561259 7.726157 27 C 4.975674 8.068269 11.082541 4.920072 6.692799 28 C 6.079266 9.998253 13.545097 7.484229 8.744559 29 C 6.293515 9.431197 12.304505 6.089746 7.842775 30 C 6.767551 10.322418 13.489058 7.286217 8.801454 31 C 8.192396 11.712858 14.749166 8.511257 10.037910 32 H 2.768475 2.335639 6.072310 3.304541 4.108582 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349141 3.355398 2.059616 35 H 4.381664 4.951594 6.939518 2.532281 5.194759 36 H 4.783735 3.902341 5.447982 3.104781 5.175962 37 H 3.818122 4.597136 7.066977 3.848513 5.940294 38 H 5.212532 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323782 3.855951 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461615 6.134072 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188427 6.698279 44 H 8.013481 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692570 12.674612 7.055253 7.966080 46 H 4.905846 7.453331 10.162596 3.997365 6.046934 47 H 6.778647 10.853243 14.536707 8.521252 9.645827 48 H 7.116989 9.911682 12.426769 6.247249 8.153873 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612266 10.682333 12.665991 0.000000 10 C 3.231407 2.975143 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427786 1.547233 13 C 4.673094 3.425791 4.413724 11.829573 1.535099 14 C 3.026471 5.382756 7.028210 10.101642 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695323 12.928535 2.577940 17 C 5.502027 3.708721 4.733287 12.225790 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853257 5.239070 5.248136 14.226298 3.868046 20 C 6.837347 4.737829 5.279647 13.580007 3.844457 21 C 6.049378 2.198897 1.323978 12.262065 3.605417 22 C 2.314934 6.472794 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499141 14.499886 4.333218 24 C 2.453921 6.697908 8.592399 5.395662 5.551379 25 C 6.390933 1.323776 1.353400 11.713769 4.126992 26 C 3.744087 7.869237 9.650930 4.833086 6.837462 27 C 2.830059 6.511829 8.586821 4.834392 5.615290 28 C 4.878651 8.728068 10.575676 3.510944 7.937048 29 C 4.215344 7.521620 9.610458 3.512008 6.907431 30 C 5.072482 8.577212 10.561829 2.592093 7.972802 31 C 6.467294 9.708468 11.697481 1.163263 9.290400 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956703 2.732892 4.161229 9.451457 2.160266 34 H 4.061702 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174566 9.319126 2.831702 36 H 4.064219 5.509608 6.985307 11.066971 2.767779 37 H 3.259646 6.386863 7.987359 10.143910 3.502204 38 H 3.785933 1.919979 4.054046 9.718784 1.934198 39 H 5.275929 3.553410 4.964692 11.525922 2.708999 40 H 7.584333 6.075595 5.804472 15.064484 4.730885 41 H 7.579722 5.313030 5.865504 13.991201 4.713961 42 H 6.402706 3.228132 2.152452 12.870209 4.015213 43 H 3.358863 7.332999 8.684139 7.746890 5.836769 44 H 7.093250 2.103200 2.150051 11.871265 4.960903 45 H 4.107999 8.274711 9.898355 5.633975 7.127694 46 H 2.448956 5.778966 7.937019 5.653882 4.836738 47 H 5.845271 9.672696 11.442679 3.493067 8.914866 48 H 4.844356 7.665605 9.815225 3.495148 7.235743 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570820 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704375 8.343396 6.610266 4.731302 27 C 5.221577 5.827102 7.066210 5.376358 4.121959 28 C 7.363540 7.833027 9.447717 7.685359 5.978773 29 C 6.584060 7.093832 8.336220 6.648812 5.507581 30 C 7.546184 8.008593 9.450227 7.707415 6.308817 31 C 8.920648 9.330616 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939328 6.406795 5.623077 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359226 6.877119 8.609991 6.919060 4.862488 46 H 4.568273 5.232662 6.222530 4.613672 3.713695 47 H 8.303205 8.733001 10.430755 8.661346 6.875693 48 H 7.046913 7.528459 8.586648 6.976524 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309843 6.821783 4.537021 4.997877 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174084 25 C 4.907324 4.345870 7.246309 5.580868 5.079931 26 C 9.131707 9.162863 2.511223 10.497475 10.528289 27 C 8.122977 7.588973 2.482009 9.424338 8.960030 28 C 10.328028 10.157970 3.780524 11.686265 11.536310 29 C 9.444110 8.757725 3.762024 10.728446 10.118432 30 C 10.474150 9.982418 4.273626 11.797281 11.356347 31 C 11.819737 11.200304 5.702437 13.128432 12.564512 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893107 4.123967 4.788861 4.170149 5.118786 35 H 4.556734 3.846052 4.094835 5.575691 4.996018 36 H 3.357623 3.005542 5.346651 4.139236 3.846867 37 H 4.534871 4.633542 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802243 7.096314 4.396607 5.369695 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794190 4.896807 7.949803 6.364288 5.537626 45 H 9.253817 9.553525 2.745284 10.622327 10.893369 46 H 7.362243 6.631083 2.669138 8.618317 7.990147 47 H 11.258336 11.187212 4.656184 12.625505 12.564444 48 H 9.784755 8.841060 4.629541 11.014229 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810698 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632438 7.934567 0.000000 26 C 8.856284 3.028205 11.109428 1.403498 9.054026 27 C 7.969879 3.776492 9.769567 1.403040 7.738154 28 C 9.891226 4.411627 12.214531 2.425657 9.875136 29 C 9.103112 4.958786 11.004297 2.426308 8.679171 30 C 10.008117 5.219717 12.172678 2.803570 9.708976 31 C 11.232517 6.624899 13.443411 4.232401 10.783113 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825930 6.132690 4.648771 3.870787 34 H 2.647582 4.610461 5.110173 6.051160 4.137416 35 H 6.406697 4.867427 5.732641 4.897980 6.524118 36 H 6.152937 5.780640 4.320488 6.397097 6.580597 37 H 7.008955 4.632462 5.935244 5.357778 7.592185 38 H 3.678261 5.671202 5.128456 5.624172 3.141222 39 H 4.690864 7.285079 3.373465 7.429854 4.283893 40 H 5.049439 8.513268 2.162547 9.985747 6.330019 41 H 5.781467 9.439143 2.145188 9.847407 5.545497 42 H 1.081154 6.944905 5.170804 8.200664 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471832 44 H 3.135867 8.483306 6.223465 8.496765 1.081442 45 H 9.012316 2.731843 11.352541 2.165178 9.437398 46 H 7.364598 4.040697 8.865433 2.146876 7.025948 47 H 10.744858 5.071702 13.204329 3.408799 10.789369 48 H 9.427040 5.900526 11.158069 3.409678 8.775922 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520687 8.393764 33 H 5.727781 4.960258 6.829758 6.197977 7.037628 34 H 7.077658 6.511632 8.297138 7.818496 8.630018 35 H 6.236083 4.686406 7.176634 5.873440 7.026260 36 H 7.691752 6.364650 8.751132 7.605355 8.718684 37 H 6.518103 5.549359 7.615831 6.801293 7.744490 38 H 6.947442 5.280450 7.802328 6.356121 7.549515 39 H 8.816792 7.033948 9.704064 8.110283 9.394673 40 H 11.152618 10.246972 12.390331 11.578501 12.591279 41 H 11.227045 9.502883 12.162334 10.583584 11.874605 42 H 9.177515 8.521172 10.292837 9.710295 10.540680 43 H 2.921152 4.322642 4.257229 5.323284 5.301068 44 H 9.614950 8.149955 10.323782 8.968868 10.031448 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354990 3.255475 0.000000 34 H 9.991112 2.608150 1.779345 0.000000 35 H 8.268172 3.059467 4.258617 4.745711 0.000000 36 H 9.998106 2.498180 4.714951 4.529434 1.776223 37 H 9.053873 2.475427 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313185 4.529720 4.582423 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446160 41 H 13.019937 5.800372 6.602956 6.118750 5.556930 42 H 11.811264 4.913816 3.583906 2.548084 6.842505 43 H 6.635637 5.145360 4.667422 5.392694 5.923644 44 H 11.008160 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841620 5.918622 7.088695 6.704749 46 H 4.597874 5.574042 4.486459 6.013984 3.823039 47 H 2.675311 8.954789 7.711400 9.131693 8.198065 48 H 2.675982 8.049683 6.697027 8.348044 6.086837 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.943000 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359048 4.690385 43 H 6.815657 5.592483 6.666626 8.346202 9.352682 44 H 7.264373 8.337994 3.665572 4.669479 7.148533 45 H 8.005243 6.735936 7.466526 9.319499 11.188417 46 H 5.530263 4.930989 4.381836 6.019704 9.493500 47 H 9.738494 8.532564 8.828276 10.760037 13.291504 48 H 7.848836 7.210286 6.450139 8.087598 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663853 9.210724 2.258237 10.081024 0.000000 46 H 8.486099 7.979962 4.793830 7.412966 4.297529 47 H 13.212372 11.098859 4.705961 11.244886 2.453101 48 H 10.529119 10.123516 6.345218 8.946777 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686484024 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2413 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2309 1074. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 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 0.000000558 -0.000002860 -0.000002008 2 9 0.000000374 -0.000002041 -0.000000447 3 9 -0.000000303 0.000001367 0.000000270 4 8 -0.000000290 0.000001353 0.000000570 5 7 -0.000000007 -0.000000863 0.000002920 6 7 0.000000031 -0.000000259 -0.000001372 7 7 -0.000000117 0.000000316 0.000003473 8 7 0.000000065 -0.000000960 0.000005052 9 7 -0.000000348 0.000002060 -0.000000580 10 6 -0.000000065 0.000000049 0.000000213 11 6 0.000000084 -0.000000302 -0.000001443 12 6 0.000000184 -0.000001196 0.000001289 13 6 -0.000000141 0.000000415 0.000000168 14 6 -0.000000111 0.000001000 -0.000002541 15 6 0.000000216 -0.000001004 -0.000001508 16 6 0.000000163 -0.000000629 -0.000000161 17 6 -0.000000261 0.000001833 0.000000635 18 6 0.000000244 -0.000001114 -0.000001541 19 6 0.000000117 -0.000000365 -0.000000023 20 6 -0.000000398 0.000002200 0.000000511 21 6 0.000000267 -0.000001651 0.000003646 22 6 0.000000523 -0.000002611 -0.000001799 23 6 -0.000000213 0.000001066 0.000000277 24 6 0.000000142 -0.000000463 -0.000001341 25 6 -0.000000209 0.000000384 0.000004749 26 6 0.000000276 -0.000001296 -0.000001576 27 6 -0.000000164 0.000001017 -0.000000874 28 6 0.000000165 -0.000000642 -0.000001396 29 6 -0.000000286 0.000001675 -0.000000679 30 6 -0.000000113 0.000000859 -0.000000944 31 6 -0.000000299 0.000001494 -0.000000727 32 1 0.000000278 -0.000001204 -0.000001845 33 1 0.000000194 -0.000001311 0.000001315 34 1 0.000000406 -0.000002205 0.000000894 35 1 -0.000000290 0.000001846 -0.000002212 36 1 -0.000000189 0.000001440 -0.000002518 37 1 -0.000000028 0.000000639 -0.000003691 38 1 -0.000000273 0.000001423 0.000001666 39 1 -0.000000519 0.000002693 0.000000730 40 1 0.000000219 -0.000001233 -0.000000321 41 1 -0.000000632 0.000003299 0.000000780 42 1 0.000000430 -0.000002642 0.000003311 43 1 0.000000699 -0.000003493 -0.000002015 44 1 -0.000000342 0.000001158 0.000005630 45 1 0.000000485 -0.000002435 -0.000001957 46 1 -0.000000283 0.000001651 -0.000000663 47 1 0.000000270 -0.000001283 -0.000001608 48 1 -0.000000508 0.000002827 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000024 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 21 44 Trust test= 0.00D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00032 0.00240 0.00289 0.00338 0.00516 Eigenvalues --- 0.00616 0.00976 0.01307 0.01466 0.01494 Eigenvalues --- 0.01798 0.01899 0.01945 0.02052 0.02064 Eigenvalues --- 0.02125 0.02131 0.02160 0.02162 0.02172 Eigenvalues --- 0.02175 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02465 Eigenvalues --- 0.02506 0.02672 0.02909 0.03882 0.04770 Eigenvalues --- 0.04879 0.04934 0.05339 0.05596 0.05601 Eigenvalues --- 0.05690 0.05885 0.06167 0.06706 0.07012 Eigenvalues --- 0.07448 0.08178 0.08610 0.09331 0.12435 Eigenvalues --- 0.14586 0.15280 0.15606 0.15962 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16096 0.16129 0.16955 0.17336 Eigenvalues --- 0.17944 0.18765 0.20020 0.21771 0.21982 Eigenvalues --- 0.22622 0.22718 0.23357 0.23692 0.24120 Eigenvalues --- 0.24139 0.24590 0.24743 0.24926 0.25020 Eigenvalues --- 0.25087 0.25664 0.25859 0.26271 0.26923 Eigenvalues --- 0.27151 0.28238 0.29286 0.29484 0.30999 Eigenvalues --- 0.32148 0.32860 0.33665 0.34439 0.34485 Eigenvalues --- 0.34512 0.34549 0.34814 0.34990 0.35294 Eigenvalues --- 0.35396 0.35413 0.35431 0.35477 0.35537 Eigenvalues --- 0.35558 0.35614 0.35691 0.36008 0.36086 Eigenvalues --- 0.36300 0.41271 0.41742 0.42347 0.42446 Eigenvalues --- 0.42876 0.44195 0.44869 0.45526 0.46224 Eigenvalues --- 0.46611 0.46785 0.47339 0.47462 0.47575 Eigenvalues --- 0.47919 0.48668 0.49092 0.49933 0.52047 Eigenvalues --- 0.53125 0.54227 0.55791 0.56609 0.61244 Eigenvalues --- 0.63784 0.66861 1.26234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.11727233D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.23482635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005991 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 -0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 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0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00001 -0.00001 3.13421 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80052 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 0.00000 0.00000 0.00000 0.00000 1.40176 D8 3.11272 0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 0.01058 D103 0.00373 0.00000 0.00000 0.00001 0.00001 0.00373 D104 -3.13158 -0.00000 0.00000 0.00001 0.00001 -3.13157 D105 3.13808 -0.00000 0.00000 -0.00001 -0.00001 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D111 3.13347 0.00000 0.00000 -0.00001 -0.00001 3.13346 D112 -0.00513 0.00000 0.00000 -0.00001 -0.00001 -0.00514 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.072027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717532 2.571051 2 9 0 -3.569023 -1.119671 1.742132 3 9 0 -7.011748 -1.113255 -1.426494 4 8 0 -0.871374 0.273040 -1.265559 5 7 0 -2.120321 2.042586 0.712784 6 7 0 1.547394 -1.021885 0.237525 7 7 0 -1.811939 2.737041 -0.404643 8 7 0 -3.473001 3.764857 0.721249 9 7 0 8.646039 0.961603 -1.665530 10 6 0 -1.558780 -0.215596 -0.141355 11 6 0 -0.888447 -1.567470 0.263014 12 6 0 -1.430070 0.804270 1.015035 13 6 0 -3.037042 -0.461448 -0.474258 14 6 0 -0.806246 -2.524858 -0.929090 15 6 0 0.476067 -1.387613 0.873759 16 6 0 -3.968786 -0.897408 0.469196 17 6 0 -3.518171 -0.259401 -1.770196 18 6 0 2.649623 -0.972641 1.061994 19 6 0 -5.304880 -1.123482 0.181538 20 6 0 -4.850657 -0.472879 -2.110414 21 6 0 -3.111903 2.667162 1.367463 22 6 0 2.402369 -1.318552 2.368236 23 6 0 -5.723345 -0.901806 -1.122321 24 6 0 3.944633 -0.566128 0.496871 25 6 0 -2.653379 3.757809 -0.355719 26 6 0 5.123545 -0.588604 1.258099 27 6 0 4.012507 -0.142188 -0.838864 28 6 0 6.332684 -0.196711 0.707951 29 6 0 5.216808 0.251427 -1.400533 30 6 0 6.386785 0.227293 -0.628464 31 6 0 7.632053 0.631958 -1.200400 32 1 0 -1.531295 -2.011213 1.029365 33 1 0 -0.370845 1.027317 1.166593 34 1 0 -1.849750 0.411574 1.941040 35 1 0 -0.150378 -2.115465 -1.698736 36 1 0 -1.797044 -2.689020 -1.360374 37 1 0 -0.407155 -3.490136 -0.606738 38 1 0 -1.063164 1.229289 -1.327861 39 1 0 -2.812914 0.067681 -2.525800 40 1 0 -5.990693 -1.460171 0.949722 41 1 0 -5.210851 -0.312662 -3.120343 42 1 0 -3.526568 2.297260 2.294889 43 1 0 3.085496 -1.356960 3.204667 44 1 0 -2.666572 4.519235 -1.123555 45 1 0 5.103942 -0.920433 2.290878 46 1 0 3.102699 -0.125340 -1.428208 47 1 0 7.237965 -0.218968 1.305175 48 1 0 5.257961 0.578907 -2.433992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751024 4.678952 0.000000 4 O 4.616141 4.273541 6.296976 0.000000 5 N 5.082002 3.627418 6.201767 2.933429 0.000000 6 N 2.562443 5.333959 8.719875 3.128343 4.803018 7 N 5.937866 4.750811 6.550342 2.774372 1.351300 8 N 7.162872 4.990995 6.397774 4.786299 2.189984 9 N 9.353278 12.851132 15.796470 9.550667 11.078782 10 C 3.865294 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094156 6.368325 2.392552 3.840874 12 C 3.678398 2.967378 6.386948 2.407375 1.449562 13 C 5.018819 2.372476 4.138827 2.419866 2.918841 14 C 3.914421 4.091810 6.383438 2.818809 5.028328 15 C 1.750526 4.145915 7.837972 3.024904 4.305044 16 C 5.229853 1.352618 3.591636 3.738087 3.481340 17 C 6.259748 3.616503 3.612793 2.746577 3.663103 18 C 2.538324 6.257456 9.977697 4.400755 5.653840 19 C 6.535791 2.334238 2.345053 4.868299 4.521905 20 C 7.404427 4.111330 2.355449 4.135804 4.663985 21 C 5.965197 3.832680 6.107908 4.205306 1.342362 22 C 1.712523 6.007418 10.152227 5.143444 5.873030 23 C 7.496826 3.590774 1.340602 4.994237 5.001884 24 C 3.979657 7.636236 11.137368 5.196565 6.605730 25 C 7.079832 5.387874 6.623383 4.018329 2.089938 26 C 4.704440 8.722216 12.439760 6.561275 7.726197 27 C 4.975672 8.068247 11.082531 4.920039 6.692715 28 C 6.079265 9.998259 13.545101 7.484241 8.744585 29 C 6.293513 9.431175 12.304495 6.089716 7.842692 30 C 6.767549 10.322409 13.489054 7.286209 8.801425 31 C 8.192394 11.712847 14.749162 8.511248 10.037875 32 H 2.768477 2.335640 6.072309 3.304540 4.108584 33 H 3.280483 3.894757 7.443637 2.595154 2.073012 34 H 3.418394 2.310881 6.349143 3.355398 2.059617 35 H 4.381663 4.951596 6.939520 2.532278 5.194756 36 H 4.783733 3.902346 5.447985 3.104780 5.175963 37 H 3.818116 4.597141 7.066980 3.848511 5.940294 38 H 5.212536 4.606712 6.393973 0.977280 2.437882 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937099 2.570669 2.609465 5.841140 5.225441 41 H 8.360013 5.195241 2.598711 4.755453 5.458154 42 H 5.871834 3.461612 6.134068 4.881015 2.132005 43 H 2.447240 6.817473 11.111318 6.188428 6.698277 44 H 8.013490 6.389353 7.120202 4.612274 3.131186 45 H 4.435785 8.692591 12.674620 7.055284 7.966168 46 H 4.905845 7.453295 10.162579 3.997301 6.046791 47 H 6.778646 10.853256 14.536715 8.521275 9.645883 48 H 7.116987 9.911650 12.426754 6.247202 8.153748 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612267 10.682290 12.665942 0.000000 10 C 3.231403 2.975143 4.500259 10.384952 0.000000 11 C 2.496324 4.452799 5.943366 10.050966 1.562185 12 C 3.578359 2.428356 3.609010 10.427759 1.547233 13 C 4.673091 3.425793 4.413723 11.829565 1.535099 14 C 3.026473 5.382754 7.028208 10.101656 2.553335 15 C 1.298573 4.886926 6.493561 8.872161 2.558257 16 C 5.522446 4.315647 4.695322 12.928527 2.577940 17 C 5.502025 3.708723 4.733285 12.225785 2.548383 18 C 1.377346 5.984839 7.748969 6.865690 4.442051 19 C 6.853255 5.239073 5.248135 14.226292 3.868046 20 C 6.837345 4.737832 5.279646 13.580003 3.844457 21 C 6.049370 2.198897 1.323978 12.262022 3.605415 22 C 2.314934 6.472795 7.941887 7.775204 4.817183 23 C 7.397786 5.390303 5.499140 14.499882 4.333218 24 C 2.453921 6.697893 8.592384 5.395662 5.551374 25 C 6.390924 1.323776 1.353400 11.713720 4.126990 26 C 3.744083 7.869279 9.650981 4.833085 6.837475 27 C 2.830064 6.511734 8.586722 4.834392 5.615260 28 C 4.878649 8.728095 10.575711 3.510943 7.937057 29 C 4.215348 7.521526 9.610355 3.512008 6.907404 30 C 5.072483 8.577179 10.561792 2.592093 7.972792 31 C 6.467295 9.708429 11.697436 1.163263 9.290389 32 H 3.329280 4.968003 6.101487 10.939755 2.143730 33 H 2.956694 2.732890 4.161229 9.451426 2.160266 34 H 4.061694 3.303249 3.920119 11.111772 2.194169 35 H 2.797758 5.289827 7.174562 9.319142 2.831701 36 H 4.064221 5.509609 6.985307 11.066985 2.767780 37 H 3.259648 6.386861 7.987358 10.143931 3.502204 38 H 3.785925 1.919977 4.054044 9.718760 1.934199 39 H 5.275927 3.553412 4.964690 11.525917 2.708999 40 H 7.584331 6.075597 5.804471 15.064477 4.730885 41 H 7.579720 5.313034 5.865503 13.991199 4.713960 42 H 6.402699 3.228131 2.152452 12.870169 4.015211 43 H 3.358864 7.332996 8.684138 7.746883 5.836769 44 H 7.093241 2.103200 2.150051 11.871211 4.960902 45 H 4.107991 8.274803 9.898466 5.633975 7.127722 46 H 2.448965 5.778804 7.936852 5.653883 4.836684 47 H 5.845267 9.672757 11.442754 3.493066 8.914885 48 H 4.844363 7.665460 9.815066 3.495149 7.235701 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908206 3.875160 2.487552 0.000000 16 C 3.159111 3.104631 1.395820 3.821708 4.490066 17 C 3.572175 3.639928 1.397055 3.632395 4.921107 18 C 3.675612 4.450113 5.912660 4.279816 2.220806 19 C 4.439442 4.407391 2.451825 4.840977 5.828231 20 C 4.746620 4.806242 2.442609 4.686513 6.173817 21 C 4.908734 2.534391 3.631217 6.127583 5.436770 22 C 3.914510 4.585314 6.196902 4.756337 2.439030 23 C 5.073313 5.090304 2.798236 5.181650 6.530930 24 C 4.941258 5.570809 7.049669 5.332995 3.584387 25 C 5.644148 3.478340 4.238323 6.573626 6.146577 26 C 6.171906 6.704405 8.343406 6.610242 4.731299 27 C 5.221582 5.827038 7.066188 5.376397 4.121962 28 C 7.363537 7.833046 9.447723 7.685342 5.978771 29 C 6.584064 7.093771 8.336199 6.648849 5.507583 30 C 7.546184 8.008570 9.450220 7.707425 6.308817 31 C 8.920649 9.330590 10.749531 9.013545 7.719387 32 H 1.094284 2.817338 2.632476 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767037 1.089875 2.829399 4.236648 3.128193 35 H 2.166450 4.186528 3.545131 1.090927 2.745893 36 H 2.172283 4.240320 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718925 38 H 3.222308 2.409237 2.735585 3.783998 3.750271 39 H 3.762283 3.871993 2.130501 3.646568 4.948967 40 H 5.149368 5.092273 3.427713 5.616225 6.467613 41 H 5.630704 5.713423 3.427732 5.394066 7.032027 42 H 5.101405 2.874430 3.939325 6.406794 5.623076 43 H 4.948723 5.464040 7.198744 5.796343 3.499028 44 H 6.490938 4.461331 5.036471 7.288201 6.982571 45 H 6.359215 6.877186 8.610010 6.919010 4.862480 46 H 4.568283 5.232552 6.222492 4.613746 3.713701 47 H 8.303200 8.733042 10.430770 8.661316 6.875690 48 H 7.046922 7.528368 8.586616 6.976582 6.137990 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824346 0.000000 19 C 1.385280 2.783564 8.004503 0.000000 20 C 2.759042 1.391705 8.158930 2.425417 0.000000 21 C 3.774559 4.309841 6.821779 4.537019 4.997875 22 C 6.661481 7.300768 1.373701 8.013824 8.566204 23 C 2.368844 2.386466 8.653487 1.387193 1.386322 24 C 7.920399 7.805582 1.470261 9.271653 9.174081 25 C 4.907324 4.345870 7.246303 5.580869 5.079932 26 C 9.131715 9.162871 2.511221 10.497482 10.528295 27 C 8.122957 7.588955 2.482009 9.424323 8.960016 28 C 10.328033 10.157976 3.780523 11.686270 11.536316 29 C 9.444091 8.757708 3.762024 10.728431 10.118419 30 C 10.474142 9.982413 4.273625 11.797275 11.356343 31 C 11.819729 11.200298 5.702436 13.128425 12.564508 32 H 2.737830 3.854097 4.308106 3.968226 4.821084 33 H 4.139578 4.492887 3.624087 5.471833 5.749616 34 H 2.893108 4.123968 4.788855 4.170151 5.118788 35 H 4.556735 3.846051 4.094836 5.575693 4.996018 36 H 3.357627 3.005542 5.346651 4.139241 3.846868 37 H 4.534875 4.633541 4.297247 5.496375 5.577598 38 H 4.024288 2.904981 4.934034 5.079958 4.225503 39 H 3.352229 1.084116 6.617692 3.867615 2.148755 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706025 4.802239 7.096310 4.396603 5.369691 43 H 7.580032 8.340403 2.220075 8.921447 9.592404 44 H 5.794191 4.896808 7.949797 6.364290 5.537628 45 H 9.253835 9.553540 2.745281 10.622340 10.893380 46 H 7.362210 6.631051 2.669139 8.618291 7.990123 47 H 11.258349 11.187225 4.656183 12.625516 12.564454 48 H 9.784727 8.841034 4.629541 11.014206 10.168339 21 22 23 24 25 21 C 0.000000 22 C 6.877111 0.000000 23 C 5.075055 8.853524 0.000000 24 C 7.810685 2.539040 9.808377 0.000000 25 C 2.090242 7.664852 5.632440 7.934551 0.000000 26 C 8.856330 3.028205 11.109434 1.403498 9.054075 27 C 7.969790 3.776488 9.769554 1.403040 7.738052 28 C 9.891257 4.411626 12.214536 2.425657 9.875169 29 C 9.103022 4.958782 11.004285 2.426308 8.679066 30 C 10.008085 5.219714 12.172674 2.803570 9.708939 31 C 11.232479 6.624896 13.443407 4.232400 10.783068 32 H 4.949730 4.212608 4.840849 5.688375 6.038141 33 H 3.200444 3.825933 6.132690 4.648757 3.870786 34 H 2.647583 4.610461 5.110175 6.051149 4.137416 35 H 6.406694 4.867427 5.732642 4.897984 6.524113 36 H 6.152937 5.780639 4.320491 6.397100 6.580597 37 H 7.008955 4.632458 5.935247 5.357782 7.592183 38 H 3.678258 5.671203 5.128460 5.624162 3.141219 39 H 4.690862 7.285081 3.373465 7.429851 4.283893 40 H 5.049437 8.513268 2.162546 9.985744 6.330020 41 H 5.781465 9.439144 2.145188 9.847404 5.545498 42 H 1.081154 6.944909 5.170800 8.200652 3.149823 43 H 7.614239 1.080628 9.824748 2.948846 8.471830 44 H 3.135868 8.483309 6.223467 8.496748 1.081442 45 H 9.012417 2.731846 11.352551 2.165177 9.437503 46 H 7.364450 4.040693 8.865411 2.146876 7.025775 47 H 10.744924 5.071703 13.204339 3.408799 10.789440 48 H 9.426903 5.900521 11.158050 3.409677 8.775759 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809041 6.141440 8.076998 7.520694 8.393765 33 H 5.727818 4.960180 6.829781 6.197904 7.037601 34 H 7.077684 6.511573 8.297153 7.818440 8.629995 35 H 6.236059 4.686450 7.176618 5.873481 7.026271 36 H 7.691730 6.364685 8.751117 7.605390 8.718694 37 H 6.518063 5.549419 7.615804 6.801349 7.744505 38 H 6.947467 5.280389 7.802344 6.356063 7.549496 39 H 8.816801 7.033930 9.704072 8.110266 9.394669 40 H 11.152624 10.246957 12.390335 11.578486 12.591273 41 H 11.227050 9.502871 12.162339 10.583573 11.874602 42 H 9.177559 8.521089 10.292867 9.710210 10.540650 43 H 2.921155 4.322634 4.257229 5.323276 5.301063 44 H 9.615000 8.149848 10.323816 8.968756 10.031408 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354960 3.255478 0.000000 34 H 9.991087 2.608154 1.779345 0.000000 35 H 8.268186 3.059467 4.258614 4.745710 0.000000 36 H 9.998118 2.498179 4.714951 4.529437 1.776223 37 H 9.053892 2.475427 4.853185 4.878073 1.774293 38 H 8.716642 4.034416 2.596613 3.460216 3.486847 39 H 10.543834 4.313183 4.529720 4.582424 3.541082 40 H 13.949166 4.494020 6.149578 4.651188 6.446163 41 H 13.019934 5.800369 6.602956 6.118752 5.556929 42 H 11.811227 4.913817 3.583907 2.548084 6.842502 43 H 6.635631 5.145362 4.667421 5.392692 5.923645 44 H 11.008111 6.969266 4.765358 5.189588 7.119081 45 H 4.581515 6.841608 5.918703 7.088757 6.704700 46 H 4.597874 5.574054 4.486326 6.013889 3.823125 47 H 2.675310 8.954783 7.711448 9.131729 8.198036 48 H 2.675982 8.049694 6.696921 8.347962 6.086901 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819060 0.000000 39 H 3.160635 4.704098 2.417853 0.000000 40 H 4.943005 6.141598 6.058145 4.950946 0.000000 41 H 4.516486 6.284111 4.774297 2.499649 4.300041 42 H 6.419906 7.186385 4.509239 5.359045 4.690381 43 H 6.815658 5.592482 6.666624 8.346203 9.352681 44 H 7.264373 8.337991 3.665570 4.669479 7.148535 45 H 8.005196 6.735855 7.466577 9.319516 11.188429 46 H 5.530329 4.931098 4.381723 6.019671 9.493476 47 H 9.738465 8.532515 8.828311 10.760051 13.291513 48 H 7.848892 7.210375 6.450050 8.087571 11.922230 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814443 4.166837 9.292442 0.000000 45 H 11.663862 9.210823 2.258250 10.081133 0.000000 46 H 8.486078 7.979825 4.793821 7.412785 4.297528 47 H 13.212381 11.098923 4.705964 11.244961 2.453103 48 H 10.529103 10.123389 6.345208 8.946600 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1693631417 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2315 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2401 719. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 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 0.000000404 -0.000002843 -0.000002134 2 9 0.000000379 -0.000002044 -0.000000434 3 9 -0.000000175 0.000001375 0.000000322 4 8 -0.000000086 0.000001283 0.000000485 5 7 0.000000120 -0.000001013 0.000002667 6 7 0.000000194 -0.000000154 -0.000001299 7 7 -0.000000181 0.000000436 0.000003504 8 7 0.000000024 -0.000000935 0.000004819 9 7 -0.000000444 0.000002044 -0.000000586 10 6 0.000000087 0.000000124 0.000000252 11 6 0.000000073 -0.000000341 -0.000001439 12 6 0.000000223 -0.000001117 0.000001266 13 6 -0.000000100 0.000000450 -0.000000098 14 6 -0.000000098 0.000000823 -0.000002672 15 6 0.000000268 -0.000001014 -0.000001288 16 6 -0.000000065 -0.000000737 0.000000194 17 6 -0.000000398 0.000001863 0.000000469 18 6 0.000000036 -0.000001191 -0.000001568 19 6 0.000000186 -0.000000358 0.000000001 20 6 -0.000000530 0.000002138 0.000000658 21 6 0.000000274 -0.000001513 0.000003720 22 6 0.000000611 -0.000002568 -0.000001782 23 6 -0.000000193 0.000001138 -0.000000004 24 6 0.000000196 -0.000000458 -0.000001262 25 6 -0.000000201 0.000000300 0.000005006 26 6 0.000000405 -0.000001219 -0.000001601 27 6 -0.000000174 0.000001058 -0.000001119 28 6 -0.000000018 -0.000000684 -0.000001277 29 6 -0.000000256 0.000001596 -0.000000527 30 6 -0.000000107 0.000000907 -0.000001131 31 6 -0.000000213 0.000001480 -0.000000669 32 1 0.000000302 -0.000001169 -0.000001777 33 1 0.000000237 -0.000001379 0.000001324 34 1 0.000000319 -0.000002266 0.000000942 35 1 -0.000000286 0.000001895 -0.000002197 36 1 -0.000000199 0.000001457 -0.000002509 37 1 -0.000000064 0.000000652 -0.000003678 38 1 -0.000000395 0.000001486 0.000001664 39 1 -0.000000455 0.000002715 0.000000787 40 1 0.000000218 -0.000001251 -0.000000306 41 1 -0.000000626 0.000003297 0.000000816 42 1 0.000000345 -0.000002630 0.000003405 43 1 0.000000704 -0.000003501 -0.000002069 44 1 -0.000000344 0.000001139 0.000005660 45 1 0.000000498 -0.000002426 -0.000001931 46 1 -0.000000270 0.000001614 -0.000000642 47 1 0.000000295 -0.000001266 -0.000001589 48 1 -0.000000518 0.000002805 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 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 21 45 DE= 4.77D-11 DEPred=-1.07D-11 R=-4.45D+00 Trust test=-4.45D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00194 0.00253 0.00336 0.00518 Eigenvalues --- 0.00613 0.00978 0.01318 0.01464 0.01493 Eigenvalues --- 0.01797 0.01906 0.01945 0.02052 0.02063 Eigenvalues --- 0.02125 0.02131 0.02158 0.02162 0.02173 Eigenvalues --- 0.02175 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02466 Eigenvalues --- 0.02506 0.02671 0.02907 0.03886 0.04753 Eigenvalues --- 0.04880 0.04937 0.05337 0.05596 0.05613 Eigenvalues --- 0.05689 0.05884 0.06155 0.06707 0.07003 Eigenvalues --- 0.07449 0.08198 0.08615 0.09335 0.12468 Eigenvalues --- 0.14586 0.15418 0.15550 0.15961 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16028 0.16092 0.16131 0.16919 0.17345 Eigenvalues --- 0.17963 0.18763 0.19932 0.21752 0.21984 Eigenvalues --- 0.22635 0.22759 0.23346 0.23739 0.24098 Eigenvalues --- 0.24153 0.24597 0.24748 0.24920 0.25019 Eigenvalues --- 0.25094 0.25639 0.25862 0.26343 0.26890 Eigenvalues --- 0.27132 0.28225 0.29169 0.29477 0.31081 Eigenvalues --- 0.32166 0.32877 0.33514 0.34438 0.34477 Eigenvalues --- 0.34507 0.34542 0.34805 0.34990 0.35306 Eigenvalues --- 0.35395 0.35413 0.35449 0.35476 0.35535 Eigenvalues --- 0.35560 0.35614 0.35675 0.35992 0.36111 Eigenvalues --- 0.36266 0.41274 0.41756 0.42347 0.42630 Eigenvalues --- 0.42891 0.44231 0.44826 0.45549 0.46199 Eigenvalues --- 0.46512 0.46718 0.47341 0.47461 0.47566 Eigenvalues --- 0.47926 0.48677 0.49038 0.49890 0.51992 Eigenvalues --- 0.53095 0.54252 0.55830 0.56626 0.61094 Eigenvalues --- 0.63738 0.66827 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.30843788D-12. 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=T Rises=F RFO-DIIS coefs: 0.26482 0.73518 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 -0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.184806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717559 2.571035 2 9 0 -3.569019 -1.119678 1.742128 3 9 0 -7.011753 -1.113241 -1.426489 4 8 0 -0.871376 0.273045 -1.265563 5 7 0 -2.120316 2.042582 0.712794 6 7 0 1.547393 -1.021884 0.237519 7 7 0 -1.811940 2.737041 -0.404632 8 7 0 -3.472988 3.764859 0.721279 9 7 0 8.646039 0.961606 -1.665526 10 6 0 -1.558780 -0.215597 -0.141360 11 6 0 -0.888448 -1.567473 0.263001 12 6 0 -1.430066 0.804263 1.015036 13 6 0 -3.037044 -0.461445 -0.474261 14 6 0 -0.806247 -2.524854 -0.929109 15 6 0 0.476066 -1.387621 0.873748 16 6 0 -3.968786 -0.897409 0.469194 17 6 0 -3.518175 -0.259391 -1.770196 18 6 0 2.649621 -0.972647 1.061989 19 6 0 -5.304880 -1.123478 0.181539 20 6 0 -4.850663 -0.472865 -2.110412 21 6 0 -3.111890 2.667160 1.367484 22 6 0 2.402367 -1.318574 2.368226 23 6 0 -5.723349 -0.901795 -1.122319 24 6 0 3.944631 -0.566128 0.496871 25 6 0 -2.653375 3.757813 -0.355696 26 6 0 5.123529 -0.588528 1.258123 27 6 0 4.012521 -0.142260 -0.838887 28 6 0 6.332668 -0.196636 0.707976 29 6 0 5.216821 0.251355 -1.400555 30 6 0 6.386784 0.227295 -0.628462 31 6 0 7.632053 0.631960 -1.200396 32 1 0 -1.531296 -2.011220 1.029349 33 1 0 -0.370841 1.027307 1.166593 34 1 0 -1.849746 0.411562 1.941039 35 1 0 -0.150375 -2.115458 -1.698750 36 1 0 -1.797045 -2.689010 -1.360396 37 1 0 -0.407161 -3.490136 -0.606762 38 1 0 -1.063168 1.229293 -1.327861 39 1 0 -2.812919 0.067694 -2.525800 40 1 0 -5.990692 -1.460171 0.949722 41 1 0 -5.210860 -0.312643 -3.120339 42 1 0 -3.526549 2.297256 2.294912 43 1 0 3.085494 -1.356999 3.204657 44 1 0 -2.666571 4.519242 -1.123529 45 1 0 5.103915 -0.920293 2.290923 46 1 0 3.102723 -0.125468 -1.428249 47 1 0 7.237938 -0.218832 1.305220 48 1 0 5.257986 0.578778 -2.434032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616145 4.273542 6.296977 0.000000 5 N 5.082007 3.627417 6.201766 2.933430 0.000000 6 N 2.562442 5.333955 8.719876 3.128344 4.803012 7 N 5.937874 4.750809 6.550337 2.774372 1.351300 8 N 7.162875 4.990998 6.397782 4.786303 2.189984 9 N 9.353280 12.851128 15.796473 9.550669 11.078778 10 C 3.865296 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368325 2.392552 3.840874 12 C 3.678402 2.967378 6.386947 2.407376 1.449562 13 C 5.018819 2.372476 4.138827 2.419866 2.918842 14 C 3.914418 4.091813 6.383442 2.818808 5.028329 15 C 1.750525 4.145913 7.837972 3.024907 4.305043 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616503 3.612793 2.746578 3.663104 18 C 2.538324 6.257451 9.977697 4.400758 5.653835 19 C 6.535787 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663986 21 C 5.965198 3.832684 6.107916 4.205310 1.342362 22 C 1.712523 6.007413 10.152225 5.143449 5.873030 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636231 11.137369 5.196567 6.605723 25 C 7.079838 5.387874 6.623384 4.018332 2.089938 26 C 4.704441 8.722200 12.439756 6.561264 7.726152 27 C 4.975673 8.068254 11.082540 4.920058 6.692752 28 C 6.079266 9.998244 13.545098 7.484231 8.744545 29 C 6.293514 9.431181 12.304504 6.089732 7.842724 30 C 6.767550 10.322405 13.489057 7.286211 8.801420 31 C 8.192395 11.712844 14.749166 8.511250 10.037872 32 H 2.768474 2.335640 6.072307 3.304540 4.108584 33 H 3.280489 3.894756 7.443637 2.595155 2.073012 34 H 3.418396 2.310879 6.349141 3.355398 2.059616 35 H 4.381658 4.951600 6.939529 2.532279 5.194758 36 H 4.783731 3.902351 5.447989 3.104774 5.175962 37 H 3.818112 4.597140 7.066980 3.848512 5.940294 38 H 5.212544 4.606711 6.393970 0.977280 2.437883 39 H 6.469523 4.494079 4.498143 2.323781 3.855953 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458155 42 H 5.871833 3.461620 6.134082 4.881020 2.132005 43 H 2.447239 6.817467 11.111315 6.188435 6.698283 44 H 8.013496 6.389352 7.120201 4.612277 3.131186 45 H 4.435787 8.692567 12.674612 7.055264 7.966093 46 H 4.905846 7.453313 10.162594 3.997341 6.046870 47 H 6.778647 10.853236 14.536708 8.521258 9.645822 48 H 7.116989 9.911664 12.426768 6.247229 8.153808 6 7 8 9 10 6 N 0.000000 7 N 5.082026 0.000000 8 N 6.953500 2.254588 0.000000 9 N 7.612266 10.682292 12.665934 0.000000 10 C 3.231402 2.975142 4.500263 10.384952 0.000000 11 C 2.496324 4.452798 5.943369 10.050965 1.562185 12 C 3.578352 2.428357 3.609010 10.427755 1.547233 13 C 4.673091 3.425790 4.413729 11.829565 1.535099 14 C 3.026477 5.382753 7.028213 10.101655 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522445 4.315644 4.695328 12.928526 2.577940 17 C 5.502027 3.708720 4.733294 12.225789 2.548383 18 C 1.377346 5.984838 7.748961 6.865691 4.442050 19 C 6.853255 5.239068 5.248142 14.226292 3.868046 20 C 6.837348 4.737829 5.279656 13.580008 3.844457 21 C 6.049362 2.198897 1.323978 12.262013 3.605419 22 C 2.314934 6.472800 7.941884 7.775206 4.817184 23 C 7.397788 5.390298 5.499148 14.499884 4.333218 24 C 2.453921 6.697891 8.592374 5.395662 5.551373 25 C 6.390920 1.323776 1.353400 11.713718 4.126992 26 C 3.744086 7.869237 9.650922 4.833085 6.837462 27 C 2.830061 6.511781 8.586765 4.834392 5.615275 28 C 4.878650 8.728058 10.575657 3.510943 7.937045 29 C 4.215345 7.521568 9.610394 3.512008 6.907416 30 C 5.072483 8.577179 10.561784 2.592093 7.972792 31 C 6.467294 9.708430 11.697429 1.163263 9.290389 32 H 3.329281 4.968002 6.101489 10.939754 2.143730 33 H 2.956685 2.732893 4.161227 9.451421 2.160266 34 H 4.061687 3.303249 3.920119 11.111767 2.194168 35 H 2.797760 5.289829 7.174568 9.319138 2.831703 36 H 4.064223 5.509604 6.985311 11.066983 2.767777 37 H 3.259656 6.386861 7.987361 10.143935 3.502204 38 H 3.785927 1.919978 4.054047 9.718765 1.934198 39 H 5.275930 3.553410 4.964699 11.525922 2.708999 40 H 7.584330 6.075593 5.804477 15.064476 4.730885 41 H 7.579724 5.313030 5.865513 13.991206 4.713961 42 H 6.402690 3.228132 2.152452 12.870157 4.015216 43 H 3.358864 7.333007 8.684140 7.746888 5.836772 44 H 7.093238 2.103200 2.150051 11.871213 4.960903 45 H 4.107997 8.274730 9.898369 5.633975 7.127700 46 H 2.448958 5.778898 7.936944 5.653882 4.836715 47 H 5.845270 9.672697 11.442671 3.493067 8.914867 48 H 4.844358 7.665534 9.815142 3.495148 7.235722 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821712 4.490065 17 C 3.572175 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450108 5.912660 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840980 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173818 21 C 4.908736 2.534391 3.631225 6.127588 5.436769 22 C 3.914509 4.585314 6.196902 4.756336 2.439030 23 C 5.073313 5.090304 2.798235 5.181654 6.530930 24 C 4.941259 5.570802 7.049670 5.332998 3.584387 25 C 5.644150 3.478340 4.238325 6.573628 6.146578 26 C 6.171910 6.704369 8.343396 6.610264 4.731301 27 C 5.221578 5.827065 7.066201 5.376376 4.121960 28 C 7.363539 7.833015 9.447715 7.685361 5.978772 29 C 6.584061 7.093793 8.336210 6.648831 5.507582 30 C 7.546184 8.008566 9.450221 7.707426 6.308817 31 C 8.920649 9.330586 10.749532 9.013545 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186528 3.545136 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750275 39 H 3.762283 3.871994 2.130501 3.646568 4.948969 40 H 5.149369 5.092272 3.427713 5.616229 6.467612 41 H 5.630705 5.713423 3.427732 5.394069 7.032029 42 H 5.101408 2.874431 3.939335 6.406800 5.623073 43 H 4.948722 5.464044 7.198745 5.796340 3.499027 44 H 6.490939 4.461332 5.036472 7.288203 6.982572 45 H 6.359223 6.877128 8.609994 6.919049 4.862486 46 H 4.568276 5.232610 6.222516 4.613701 3.713697 47 H 8.303204 8.732996 10.430756 8.661344 6.875692 48 H 7.046916 7.528409 8.586634 6.976550 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774565 4.309850 6.821769 4.537026 4.997885 22 C 6.661478 7.300769 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920397 7.805585 1.470261 9.271652 9.174084 25 C 4.907325 4.345873 7.246299 5.580869 5.079935 26 C 9.131704 9.162866 2.511223 10.497473 10.528292 27 C 8.122966 7.588968 2.482009 9.424331 8.960028 28 C 10.328023 10.157972 3.780523 11.686262 11.536313 29 C 9.444099 8.757720 3.762024 10.728439 10.118431 30 C 10.474142 9.982417 4.273626 11.797275 11.356347 31 C 11.819728 11.200303 5.702437 13.128426 12.564513 32 H 2.737829 3.854095 4.308105 3.968224 4.821082 33 H 4.139578 4.492887 3.624079 5.471832 5.749616 34 H 2.893106 4.123967 4.788848 4.170149 5.118787 35 H 4.556741 3.846059 4.094836 5.575700 4.996027 36 H 3.357632 3.005540 5.346653 4.139246 3.846869 37 H 4.534875 4.633541 4.297254 5.496375 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706036 4.802251 7.096297 4.396616 5.369705 43 H 7.580030 8.340405 2.220076 8.921444 9.592406 44 H 5.794190 4.896810 7.949795 6.364289 5.537629 45 H 9.253817 9.553530 2.745283 10.622326 10.893373 46 H 7.362229 6.631075 2.669138 8.618308 7.990143 47 H 11.258333 11.187216 4.656184 12.625503 12.564448 48 H 9.784742 8.841053 4.629541 11.014219 10.168356 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075064 8.853522 0.000000 24 C 7.810673 2.539040 9.808378 0.000000 25 C 2.090242 7.664854 5.632441 7.934546 0.000000 26 C 8.856274 3.028205 11.109428 1.403498 9.054023 27 C 7.969827 3.776491 9.769564 1.403040 7.738101 28 C 9.891206 4.411626 12.214531 2.425657 9.875122 29 C 9.103054 4.958785 11.004294 2.426308 8.679111 30 C 10.008075 5.219716 12.172677 2.803570 9.708936 31 C 11.232469 6.624898 13.443410 4.232400 10.783066 32 H 4.949732 4.212607 4.840847 5.688375 6.038142 33 H 3.200441 3.825933 6.132690 4.648749 3.870787 34 H 2.647583 4.610458 5.110173 6.051141 4.137416 35 H 6.406699 4.867424 5.732651 4.897985 6.524118 36 H 6.152942 5.780639 4.320495 6.397102 6.580596 37 H 7.008958 4.632460 5.935247 5.357791 7.592185 38 H 3.678261 5.671210 5.128456 5.624166 3.141222 39 H 4.690870 7.285084 3.373465 7.429856 4.283898 40 H 5.049444 8.513263 2.162546 9.985742 6.330020 41 H 5.781475 9.439145 2.145188 9.847410 5.545501 42 H 1.081154 6.944900 5.170814 8.200637 3.149823 43 H 7.614239 1.080628 9.824746 2.948847 8.471838 44 H 3.135868 8.483312 6.223467 8.496745 1.081442 45 H 9.012326 2.731844 11.352542 2.165178 9.437416 46 H 7.364530 4.040696 8.865428 2.146876 7.025874 47 H 10.744848 5.071702 13.204330 3.408799 10.789366 48 H 9.426966 5.900525 11.158064 3.409678 8.775840 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141435 8.077001 7.520690 8.393765 33 H 5.727775 4.960211 6.829744 6.197929 7.037595 34 H 7.077649 6.511596 8.297123 7.818458 8.629990 35 H 6.236079 4.686425 7.176634 5.873460 7.026270 36 H 7.691750 6.364665 8.751134 7.605372 8.718694 37 H 6.518102 5.549391 7.615837 6.801326 7.744511 38 H 6.947447 5.280424 7.802327 6.356093 7.549500 39 H 8.816797 7.033946 9.704069 8.110280 9.394674 40 H 11.152614 10.246964 12.390326 11.578492 12.591272 41 H 11.227049 9.502884 12.162339 10.583586 11.874609 42 H 9.177501 8.521121 10.292814 9.710237 10.540637 43 H 2.921152 4.322640 4.257229 5.323282 5.301066 44 H 9.614949 8.149901 10.323770 8.968806 10.031408 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354954 3.255478 0.000000 34 H 9.991081 2.608153 1.779345 0.000000 35 H 8.268184 3.059467 4.258611 4.745710 0.000000 36 H 9.998117 2.498180 4.714949 4.529437 1.776223 37 H 9.053896 2.475426 4.853184 4.878072 1.774293 38 H 8.716647 4.034416 2.596617 3.460217 3.486848 39 H 10.543839 4.313181 4.529721 4.582423 3.541088 40 H 13.949165 4.494019 6.149578 4.651186 6.446170 41 H 13.019941 5.800368 6.602956 6.118751 5.556938 42 H 11.811215 4.913822 3.583903 2.548084 6.842509 43 H 6.635635 5.145360 4.667427 5.392692 5.923641 44 H 11.008112 6.969267 4.765359 5.189588 7.119085 45 H 4.581515 6.841617 5.918633 7.088699 6.704736 46 H 4.597874 5.574046 4.486395 6.013938 3.823072 47 H 2.675310 8.954788 7.711394 9.131684 8.198061 48 H 2.675982 8.049687 6.696967 8.347997 6.086865 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986569 4.819060 0.000000 39 H 3.160630 4.704097 2.417850 0.000000 40 H 4.943012 6.141598 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419915 7.186389 4.509243 5.359056 4.690394 43 H 6.815655 5.592480 6.666636 8.346207 9.352676 44 H 7.264371 8.337993 3.665572 4.669482 7.148533 45 H 8.005233 6.735921 7.466541 9.319507 11.188414 46 H 5.530287 4.931036 4.381792 6.019697 9.493491 47 H 9.738491 8.532563 8.828281 10.760044 13.291499 48 H 7.848860 7.210330 6.450099 8.087592 11.922242 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.484548 7.609226 0.000000 44 H 5.814445 4.166836 9.292452 0.000000 45 H 11.663858 9.210730 2.258240 10.081046 0.000000 46 H 8.486098 7.979897 4.793827 7.412890 4.297529 47 H 13.212378 11.098845 4.705961 11.244886 2.453102 48 H 10.529121 10.123444 6.345216 8.946691 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1691013732 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2528 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 395. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3382 2498. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 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 0.000000610 -0.000002854 -0.000001878 2 9 0.000000399 -0.000002065 -0.000000363 3 9 -0.000000195 0.000001383 0.000000285 4 8 -0.000000239 0.000001371 0.000000585 5 7 0.000000205 -0.000000876 0.000002651 6 7 0.000000144 -0.000000234 -0.000001353 7 7 -0.000000199 0.000000425 0.000003550 8 7 0.000000024 -0.000000856 0.000004907 9 7 -0.000000332 0.000002060 -0.000000591 10 6 0.000000018 0.000000135 0.000000140 11 6 0.000000103 -0.000000370 -0.000001487 12 6 0.000000190 -0.000001188 0.000001275 13 6 -0.000000012 0.000000419 0.000000284 14 6 -0.000000132 0.000000989 -0.000002521 15 6 0.000000169 -0.000000957 -0.000001572 16 6 0.000000068 -0.000000653 -0.000000116 17 6 -0.000000436 0.000001858 0.000000403 18 6 0.000000309 -0.000001145 -0.000001433 19 6 0.000000003 -0.000000363 -0.000000157 20 6 -0.000000418 0.000002178 0.000000584 21 6 0.000000151 -0.000001604 0.000003713 22 6 0.000000472 -0.000002557 -0.000001938 23 6 -0.000000200 0.000001056 0.000000283 24 6 0.000000056 -0.000000481 -0.000001343 25 6 -0.000000127 0.000000224 0.000004829 26 6 0.000000251 -0.000001284 -0.000001615 27 6 -0.000000147 0.000001016 -0.000000825 28 6 0.000000163 -0.000000636 -0.000001447 29 6 -0.000000290 0.000001674 -0.000000653 30 6 -0.000000126 0.000000829 -0.000000919 31 6 -0.000000296 0.000001502 -0.000000724 32 1 0.000000249 -0.000001214 -0.000001806 33 1 0.000000219 -0.000001345 0.000001307 34 1 0.000000365 -0.000002237 0.000000956 35 1 -0.000000275 0.000001864 -0.000002229 36 1 -0.000000214 0.000001430 -0.000002528 37 1 -0.000000021 0.000000629 -0.000003691 38 1 -0.000000319 0.000001411 0.000001686 39 1 -0.000000501 0.000002714 0.000000740 40 1 0.000000252 -0.000001234 -0.000000309 41 1 -0.000000605 0.000003297 0.000000822 42 1 0.000000379 -0.000002687 0.000003408 43 1 0.000000661 -0.000003498 -0.000002048 44 1 -0.000000351 0.000001142 0.000005673 45 1 0.000000497 -0.000002438 -0.000001941 46 1 -0.000000284 0.000001646 -0.000000669 47 1 0.000000263 -0.000001287 -0.000001607 48 1 -0.000000503 0.000002816 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005673 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000024 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 21 46 DE= -4.32D-11 DEPred=-3.18D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00243 0.00277 0.00341 0.00513 Eigenvalues --- 0.00613 0.00977 0.01317 0.01468 0.01492 Eigenvalues --- 0.01798 0.01900 0.01937 0.02052 0.02064 Eigenvalues --- 0.02125 0.02131 0.02159 0.02161 0.02173 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02465 Eigenvalues --- 0.02506 0.02678 0.02905 0.03878 0.04783 Eigenvalues --- 0.04876 0.04931 0.05334 0.05597 0.05613 Eigenvalues --- 0.05690 0.05881 0.06168 0.06721 0.07022 Eigenvalues --- 0.07456 0.08150 0.08628 0.09338 0.12419 Eigenvalues --- 0.14618 0.15270 0.15680 0.15961 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16006 0.16012 Eigenvalues --- 0.16028 0.16100 0.16128 0.16966 0.17400 Eigenvalues --- 0.17943 0.18724 0.20072 0.21855 0.21995 Eigenvalues --- 0.22630 0.22735 0.23370 0.23676 0.24141 Eigenvalues --- 0.24160 0.24603 0.24748 0.24931 0.25018 Eigenvalues --- 0.25081 0.25663 0.25854 0.26292 0.26958 Eigenvalues --- 0.27149 0.28304 0.29374 0.29512 0.30950 Eigenvalues --- 0.32200 0.32887 0.33822 0.34436 0.34483 Eigenvalues --- 0.34520 0.34551 0.34816 0.34988 0.35307 Eigenvalues --- 0.35397 0.35411 0.35438 0.35484 0.35536 Eigenvalues --- 0.35557 0.35615 0.35705 0.35989 0.36070 Eigenvalues --- 0.36340 0.41283 0.41759 0.42351 0.42574 Eigenvalues --- 0.42868 0.44357 0.44808 0.45544 0.46214 Eigenvalues --- 0.46629 0.47092 0.47342 0.47466 0.47602 Eigenvalues --- 0.47903 0.48678 0.49294 0.50084 0.51986 Eigenvalues --- 0.53094 0.54325 0.55784 0.56709 0.61332 Eigenvalues --- 0.63861 0.66897 1.26212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.28051413D-13. 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=T Rises=F RFO-DIIS coefs: 0.73804 0.26196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 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D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.770664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717531 2.571045 2 9 0 -3.569024 -1.119684 1.742123 3 9 0 -7.011744 -1.113255 -1.426508 4 8 0 -0.871373 0.273056 -1.265553 5 7 0 -2.120330 2.042584 0.712801 6 7 0 1.547396 -1.021879 0.237522 7 7 0 -1.811950 2.737048 -0.404621 8 7 0 -3.473013 3.764853 0.721280 9 7 0 8.646048 0.961573 -1.665543 10 6 0 -1.558780 -0.215590 -0.141353 11 6 0 -0.888445 -1.567465 0.263008 12 6 0 -1.430076 0.804268 1.015044 13 6 0 -3.037042 -0.461444 -0.474261 14 6 0 -0.806242 -2.524846 -0.929101 15 6 0 0.476069 -1.387608 0.873754 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518169 -0.259388 -1.770198 18 6 0 2.649625 -0.972637 1.061992 19 6 0 -5.304878 -1.123489 0.181528 20 6 0 -4.850655 -0.472868 -2.110420 21 6 0 -3.111913 2.667154 1.367485 22 6 0 2.402369 -1.318551 2.368232 23 6 0 -5.723342 -0.901804 -1.122331 24 6 0 3.944636 -0.566127 0.496869 25 6 0 -2.653392 3.757814 -0.355689 26 6 0 5.123537 -0.588543 1.258115 27 6 0 4.012523 -0.142252 -0.838886 28 6 0 6.332678 -0.196660 0.707965 29 6 0 5.216824 0.251355 -1.400558 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632061 0.631935 -1.200409 32 1 0 -1.531292 -2.011213 1.029357 33 1 0 -0.370853 1.027316 1.166607 34 1 0 -1.849758 0.411564 1.941045 35 1 0 -0.150373 -2.115448 -1.698744 36 1 0 -1.797040 -2.689007 -1.360387 37 1 0 -0.407151 -3.490126 -0.606754 38 1 0 -1.063170 1.229304 -1.327850 39 1 0 -2.812912 0.067702 -2.525798 40 1 0 -5.990692 -1.460186 0.949707 41 1 0 -5.210848 -0.312644 -3.120348 42 1 0 -3.526576 2.297245 2.294909 43 1 0 3.085497 -1.356968 3.204664 44 1 0 -2.666587 4.519246 -1.123520 45 1 0 5.103926 -0.920316 2.290912 46 1 0 3.102722 -0.125448 -1.428243 47 1 0 7.237950 -0.218869 1.305204 48 1 0 5.257987 0.578783 -2.434033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333961 8.719875 3.128344 4.803024 7 N 5.937862 4.750811 6.550339 2.774373 1.351300 8 N 7.162867 4.990996 6.397776 4.786301 2.189985 9 N 9.353280 12.851140 15.796471 9.550673 11.078808 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678394 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918841 14 C 3.914422 4.091807 6.383436 2.818812 5.028329 15 C 1.750525 4.145916 7.837972 3.024903 4.305045 16 C 5.229853 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977697 4.400755 5.653845 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965191 3.832682 6.107911 4.205308 1.342362 22 C 1.712523 6.007420 10.152228 5.143442 5.873031 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636240 11.137369 5.196566 6.605741 25 C 7.079827 5.387874 6.623383 4.018331 2.089938 26 C 4.704441 8.722213 12.439758 6.561266 7.726177 27 C 4.975673 8.068261 11.082536 4.920057 6.692767 28 C 6.079266 9.998257 13.545099 7.484234 8.744574 29 C 6.293514 9.431189 12.304500 6.089733 7.842743 30 C 6.767550 10.322416 13.489056 7.286214 8.801446 31 C 8.192395 11.712855 14.749164 8.511253 10.037900 32 H 2.768476 2.335639 6.072310 3.304541 4.108582 33 H 3.280477 3.894757 7.443637 2.595155 2.073012 34 H 3.418391 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951595 6.939518 2.532281 5.194759 36 H 4.783734 3.902342 5.447982 3.104782 5.175962 37 H 3.818119 4.597136 7.066977 3.848514 5.940294 38 H 5.212534 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871829 3.461615 6.134073 4.881018 2.132005 43 H 2.447239 6.817475 11.111319 6.188427 6.698281 44 H 8.013485 6.389353 7.120201 4.612277 3.131186 45 H 4.435787 8.692581 12.674616 7.055266 7.966121 46 H 4.905845 7.453316 10.162587 3.997337 6.046876 47 H 6.778647 10.853251 14.536710 8.521262 9.645855 48 H 7.116988 9.911669 12.426761 6.247229 8.153824 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682319 12.665975 0.000000 10 C 3.231406 2.975143 4.500261 10.384959 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427778 1.547233 13 C 4.673093 3.425792 4.413725 11.829569 1.535099 14 C 3.026472 5.382756 7.028210 10.101646 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695324 12.928532 2.577940 17 C 5.502026 3.708721 4.733288 12.225787 2.548383 18 C 1.377346 5.984845 7.748974 6.865690 4.442053 19 C 6.853257 5.239071 5.248137 14.226296 3.868046 20 C 6.837346 4.737830 5.279649 13.580004 3.844457 21 C 6.049376 2.198897 1.323978 12.262051 3.605417 22 C 2.314934 6.472796 7.941887 7.775206 4.817183 23 C 7.397787 5.390301 5.499142 14.499883 4.333218 24 C 2.453921 6.697905 8.592396 5.395662 5.551377 25 C 6.390931 1.323776 1.353400 11.713753 4.126992 26 C 3.744085 7.869259 9.650955 4.833085 6.837469 27 C 2.830061 6.511792 8.586782 4.834392 5.615278 28 C 4.878649 8.728084 10.575695 3.510943 7.937053 29 C 4.215345 7.521584 9.610418 3.512008 6.907420 30 C 5.072482 8.577202 10.561818 2.592093 7.972798 31 C 6.467294 9.708456 11.697467 1.163263 9.290396 32 H 3.329280 4.968002 6.101486 10.939753 2.143730 33 H 2.956700 2.732892 4.161229 9.451449 2.160266 34 H 4.061700 3.303249 3.920119 11.111792 2.194168 35 H 2.797757 5.289831 7.174566 9.319130 2.831702 36 H 4.064220 5.509608 6.985308 11.066975 2.767779 37 H 3.259647 6.386863 7.987359 10.143917 3.502204 38 H 3.785931 1.919979 4.054046 9.718777 1.934198 39 H 5.275928 3.553410 4.964693 11.525918 2.708999 40 H 7.584332 6.075595 5.804473 15.064481 4.730885 41 H 7.579721 5.313031 5.865505 13.991199 4.713961 42 H 6.402705 3.228132 2.152452 12.870197 4.015214 43 H 3.358864 7.333000 8.684140 7.746888 5.836770 44 H 7.093247 2.103200 2.150051 11.871248 4.960903 45 H 4.107996 8.274754 9.898406 5.633975 7.127707 46 H 2.448959 5.778900 7.936951 5.653882 4.836715 47 H 5.845269 9.672727 11.442716 3.493067 8.914875 48 H 4.844359 7.665548 9.815162 3.495148 7.235726 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585315 6.196902 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181648 6.530931 24 C 4.941258 5.570818 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171908 6.704391 8.343401 6.610255 4.731300 27 C 5.221578 5.827078 7.066201 5.376373 4.121960 28 C 7.363538 7.833038 9.447720 7.685350 5.978772 29 C 6.584061 7.093809 8.336211 6.648826 5.507582 30 C 7.546184 8.008587 9.450224 7.707418 6.308817 31 C 8.920648 9.330608 10.749536 9.013536 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630705 5.713423 3.427732 5.394066 7.032028 42 H 5.101406 2.874431 3.939329 6.406795 5.623077 43 H 4.948723 5.464043 7.198745 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359221 6.877151 8.610000 6.919038 4.862485 46 H 4.568277 5.232617 6.222514 4.613703 3.713697 47 H 8.303202 8.733022 10.430762 8.661332 6.875692 48 H 7.046916 7.528423 8.586634 6.976547 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309844 6.821783 4.537022 4.997878 22 C 6.661482 7.300768 1.373701 8.013825 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805584 1.470261 9.271656 9.174082 25 C 4.907325 4.345871 7.246308 5.580869 5.079932 26 C 9.131712 9.162866 2.511222 10.497479 10.528291 27 C 8.122969 7.588965 2.482009 9.424332 8.960023 28 C 10.328031 10.157973 3.780523 11.686268 11.536312 29 C 9.444102 8.757717 3.762024 10.728439 10.118426 30 C 10.474147 9.982415 4.273625 11.797279 11.356344 31 C 11.819734 11.200301 5.702436 13.128429 12.564509 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893106 4.123967 4.788861 4.170149 5.118786 35 H 4.556734 3.846052 4.094834 5.575691 4.996018 36 H 3.357624 3.005541 5.346650 4.139236 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706029 4.802244 7.096314 4.396608 5.369696 43 H 7.580034 8.340404 2.220076 8.921449 9.592405 44 H 5.794191 4.896808 7.949802 6.364290 5.537628 45 H 9.253826 9.553532 2.745283 10.622334 10.893374 46 H 7.362229 6.631069 2.669138 8.618305 7.990135 47 H 11.258343 11.187218 4.656184 12.625511 12.564448 48 H 9.784743 8.841048 4.629541 11.014218 10.168349 21 22 23 24 25 21 C 0.000000 22 C 6.877111 0.000000 23 C 5.075058 8.853525 0.000000 24 C 7.810695 2.539040 9.808378 0.000000 25 C 2.090242 7.664852 5.632440 7.934564 0.000000 26 C 8.856307 3.028205 11.109431 1.403498 9.054050 27 C 7.969844 3.776490 9.769561 1.403040 7.738114 28 C 9.891243 4.411627 12.214533 2.425657 9.875154 29 C 9.103077 4.958784 11.004291 2.426308 8.679131 30 C 10.008107 5.219716 12.172676 2.803570 9.708965 31 C 11.232505 6.624898 13.443409 4.232400 10.783099 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825932 6.132690 4.648768 3.870787 34 H 2.647583 4.610464 5.110173 6.051159 4.137416 35 H 6.406697 4.867426 5.732641 4.897980 6.524118 36 H 6.152938 5.780639 4.320488 6.397098 6.580597 37 H 7.008956 4.632460 5.935244 5.357779 7.592185 38 H 3.678260 5.671204 5.128456 5.624170 3.141221 39 H 4.690864 7.285080 3.373465 7.429852 4.283894 40 H 5.049440 8.513269 2.162547 9.985747 6.330020 41 H 5.781468 9.439144 2.145188 9.847405 5.545498 42 H 1.081154 6.944909 5.170805 8.200662 3.149823 43 H 7.614241 1.080628 9.824749 2.948847 8.471833 44 H 3.135867 8.483308 6.223467 8.496761 1.081442 45 H 9.012362 2.731845 11.352546 2.165178 9.437446 46 H 7.364538 4.040695 8.865423 2.146876 7.025877 47 H 10.744891 5.071703 13.204333 3.408799 10.789404 48 H 9.426986 5.900524 11.158059 3.409677 8.775857 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809044 6.141435 8.076999 7.520690 8.393764 33 H 5.727800 4.960228 6.829772 6.197950 7.037621 34 H 7.077673 6.511610 8.297149 7.818476 8.630012 35 H 6.236072 4.686423 7.176625 5.873456 7.026262 36 H 7.691742 6.364664 8.751125 7.605369 8.718687 37 H 6.518085 5.549384 7.615818 6.801316 7.744495 38 H 6.947455 5.280426 7.802338 6.356099 7.549510 39 H 8.816795 7.033940 9.704067 8.110275 9.394671 40 H 11.152622 10.246966 12.390334 11.578495 12.591277 41 H 11.227047 9.502877 12.162336 10.583578 11.874602 42 H 9.177537 8.521140 10.292854 9.710263 10.540672 43 H 2.921153 4.322638 4.257229 5.323281 5.301066 44 H 9.614975 8.149913 10.323801 8.968825 10.031436 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354981 3.255475 0.000000 34 H 9.991106 2.608150 1.779345 0.000000 35 H 8.268176 3.059467 4.258617 4.745711 0.000000 36 H 9.998109 2.498180 4.714951 4.529434 1.776223 37 H 9.053879 2.475427 4.853186 4.878072 1.774293 38 H 8.716658 4.034416 2.596617 3.460217 3.486850 39 H 10.543836 4.313185 4.529720 4.582423 3.541084 40 H 13.949171 4.494021 6.149578 4.651186 6.446161 41 H 13.019935 5.800372 6.602956 6.118750 5.556929 42 H 11.811253 4.913817 3.583906 2.548084 6.842505 43 H 6.635634 5.145360 4.667423 5.392696 5.923643 44 H 11.008145 6.969266 4.765359 5.189587 7.119086 45 H 4.581515 6.841615 5.918660 7.088726 6.704726 46 H 4.597874 5.574047 4.486405 6.013946 3.823075 47 H 2.675310 8.954786 7.711424 9.131713 8.198050 48 H 2.675982 8.049687 6.696986 8.348012 6.086862 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943000 6.141593 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359049 4.690386 43 H 6.815657 5.592482 6.666627 8.346202 9.352683 44 H 7.264374 8.337994 3.665572 4.669480 7.148534 45 H 8.005222 6.735900 7.466551 9.319506 11.188424 46 H 5.530290 4.931035 4.381790 6.019689 9.493490 47 H 9.738480 8.532542 8.828294 10.760043 13.291509 48 H 7.848858 7.210323 6.450104 8.087585 11.922242 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609233 0.000000 44 H 5.814443 4.166836 9.292444 0.000000 45 H 11.663857 9.210770 2.258243 10.081074 0.000000 46 H 8.486089 7.979906 4.793826 7.412892 4.297529 47 H 13.212376 11.098891 4.705963 11.244923 2.453102 48 H 10.529111 10.123466 6.345214 8.946707 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688058758 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2227 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2308 1786. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 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 0.000000562 -0.000002871 -0.000001979 2 9 0.000000381 -0.000002044 -0.000000439 3 9 -0.000000259 0.000001371 0.000000285 4 8 -0.000000289 0.000001334 0.000000572 5 7 0.000000115 -0.000000866 0.000002807 6 7 0.000000077 -0.000000259 -0.000001349 7 7 -0.000000166 0.000000385 0.000003458 8 7 0.000000083 -0.000000906 0.000004988 9 7 -0.000000392 0.000002046 -0.000000559 10 6 -0.000000005 0.000000056 0.000000181 11 6 0.000000072 -0.000000302 -0.000001458 12 6 0.000000169 -0.000001191 0.000001303 13 6 -0.000000074 0.000000440 0.000000165 14 6 -0.000000104 0.000000990 -0.000002537 15 6 0.000000242 -0.000000997 -0.000001534 16 6 0.000000114 -0.000000670 -0.000000047 17 6 -0.000000353 0.000001839 0.000000515 18 6 0.000000197 -0.000001113 -0.000001545 19 6 0.000000081 -0.000000364 -0.000000062 20 6 -0.000000411 0.000002187 0.000000565 21 6 0.000000168 -0.000001636 0.000003725 22 6 0.000000542 -0.000002605 -0.000001835 23 6 -0.000000207 0.000001087 0.000000209 24 6 0.000000137 -0.000000472 -0.000001307 25 6 -0.000000171 0.000000286 0.000004789 26 6 0.000000238 -0.000001292 -0.000001580 27 6 -0.000000187 0.000001000 -0.000000859 28 6 0.000000140 -0.000000669 -0.000001279 29 6 -0.000000374 0.000001663 -0.000000748 30 6 -0.000000189 0.000000828 -0.000000905 31 6 -0.000000068 0.000001569 -0.000000836 32 1 0.000000255 -0.000001203 -0.000001835 33 1 0.000000201 -0.000001309 0.000001313 34 1 0.000000388 -0.000002225 0.000000927 35 1 -0.000000283 0.000001857 -0.000002218 36 1 -0.000000202 0.000001443 -0.000002518 37 1 -0.000000030 0.000000647 -0.000003688 38 1 -0.000000283 0.000001427 0.000001677 39 1 -0.000000505 0.000002693 0.000000745 40 1 0.000000226 -0.000001236 -0.000000310 41 1 -0.000000618 0.000003300 0.000000802 42 1 0.000000417 -0.000002659 0.000003349 43 1 0.000000694 -0.000003491 -0.000002017 44 1 -0.000000343 0.000001152 0.000005641 45 1 0.000000486 -0.000002409 -0.000001962 46 1 -0.000000269 0.000001632 -0.000000670 47 1 0.000000291 -0.000001259 -0.000001600 48 1 -0.000000491 0.000002813 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000025 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 21 47 DE= 3.41D-11 DEPred=-3.77D-12 R=-9.05D+00 Trust test=-9.05D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00225 0.00256 0.00333 0.00517 Eigenvalues --- 0.00610 0.00977 0.01307 0.01465 0.01494 Eigenvalues --- 0.01798 0.01911 0.01947 0.02053 0.02064 Eigenvalues --- 0.02125 0.02131 0.02159 0.02164 0.02173 Eigenvalues --- 0.02175 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02467 Eigenvalues --- 0.02506 0.02674 0.02910 0.03882 0.04747 Eigenvalues --- 0.04880 0.04934 0.05333 0.05595 0.05605 Eigenvalues --- 0.05690 0.05887 0.06162 0.06706 0.07003 Eigenvalues --- 0.07467 0.08196 0.08612 0.09335 0.12447 Eigenvalues --- 0.14596 0.15309 0.15556 0.15961 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16028 0.16092 0.16130 0.16934 0.17338 Eigenvalues --- 0.17966 0.18791 0.19934 0.21749 0.21982 Eigenvalues --- 0.22629 0.22722 0.23351 0.23723 0.24100 Eigenvalues --- 0.24146 0.24597 0.24742 0.24920 0.25016 Eigenvalues --- 0.25088 0.25650 0.25858 0.26279 0.26895 Eigenvalues --- 0.27127 0.28191 0.29212 0.29487 0.31016 Eigenvalues --- 0.32185 0.32855 0.33570 0.34439 0.34480 Eigenvalues --- 0.34509 0.34541 0.34808 0.34969 0.35306 Eigenvalues --- 0.35396 0.35411 0.35440 0.35480 0.35537 Eigenvalues --- 0.35562 0.35615 0.35667 0.35980 0.36082 Eigenvalues --- 0.36281 0.41249 0.41738 0.42351 0.42552 Eigenvalues --- 0.42877 0.44177 0.44806 0.45549 0.46218 Eigenvalues --- 0.46597 0.46801 0.47340 0.47449 0.47582 Eigenvalues --- 0.47902 0.48677 0.49075 0.49910 0.52014 Eigenvalues --- 0.53100 0.54290 0.55818 0.56670 0.61138 Eigenvalues --- 0.63774 0.66864 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.22090727D-12. 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=T Rises=F RFO-DIIS coefs: 0.36619 0.63381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 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2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 -0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07194 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 -0.00000 0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 0.00000 -0.00415 D4 3.13421 -0.00000 0.00000 0.00000 0.00000 3.13421 D5 -2.80053 0.00000 0.00000 -0.00000 0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 0.00000 -0.72125 D7 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D98 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 0.00000 -0.00000 -0.00000 -0.00000 0.01057 D103 0.00373 0.00000 -0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00000 -0.00000 -0.00000 -3.13158 D105 3.13808 -0.00000 -0.00000 0.00000 0.00000 3.13808 D106 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00161 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D112 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.782908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717543 2.571041 2 9 0 -3.569022 -1.119682 1.742125 3 9 0 -7.011748 -1.113248 -1.426500 4 8 0 -0.871374 0.273052 -1.265557 5 7 0 -2.120324 2.042583 0.712800 6 7 0 1.547395 -1.021882 0.237520 7 7 0 -1.811946 2.737045 -0.404624 8 7 0 -3.473004 3.764854 0.721281 9 7 0 8.646045 0.961586 -1.665536 10 6 0 -1.558780 -0.215593 -0.141356 11 6 0 -0.888446 -1.567468 0.263004 12 6 0 -1.430072 0.804265 1.015041 13 6 0 -3.037043 -0.461444 -0.474261 14 6 0 -0.806244 -2.524849 -0.929106 15 6 0 0.476068 -1.387614 0.873751 16 6 0 -3.968786 -0.897412 0.469191 17 6 0 -3.518172 -0.259388 -1.770197 18 6 0 2.649623 -0.972642 1.061991 19 6 0 -5.304879 -1.123484 0.181532 20 6 0 -4.850658 -0.472865 -2.110417 21 6 0 -3.111904 2.667155 1.367486 22 6 0 2.402368 -1.318561 2.368230 23 6 0 -5.723345 -0.901800 -1.122326 24 6 0 3.944634 -0.566128 0.496870 25 6 0 -2.653386 3.757814 -0.355690 26 6 0 5.123533 -0.588532 1.258120 27 6 0 4.012523 -0.142260 -0.838888 28 6 0 6.332673 -0.196645 0.707971 29 6 0 5.216824 0.251349 -1.400558 30 6 0 6.386788 0.227284 -0.628468 31 6 0 7.632058 0.631944 -1.200404 32 1 0 -1.531294 -2.011217 1.029353 33 1 0 -0.370848 1.027312 1.166602 34 1 0 -1.849753 0.411562 1.941043 35 1 0 -0.150374 -2.115451 -1.698748 36 1 0 -1.797042 -2.689007 -1.360392 37 1 0 -0.407155 -3.490129 -0.606759 38 1 0 -1.063169 1.229300 -1.327854 39 1 0 -2.812915 0.067700 -2.525799 40 1 0 -5.990692 -1.460180 0.949713 41 1 0 -5.210853 -0.312642 -3.120344 42 1 0 -3.526566 2.297248 2.294912 43 1 0 3.085495 -1.356981 3.204661 44 1 0 -2.666581 4.519245 -1.123521 45 1 0 5.103920 -0.920297 2.290920 46 1 0 3.102724 -0.125466 -1.428249 47 1 0 7.237943 -0.218845 1.305213 48 1 0 5.257988 0.578771 -2.434036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.082000 3.627417 6.201766 2.933430 0.000000 6 N 2.562442 5.333959 8.719876 3.128345 4.803020 7 N 5.937866 4.750810 6.550338 2.774373 1.351300 8 N 7.162869 4.990996 6.397778 4.786302 2.189984 9 N 9.353280 12.851135 15.796472 9.550671 11.078797 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024905 4.305044 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257456 9.977697 4.400756 5.653841 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663985 21 C 5.965193 3.832682 6.107912 4.205309 1.342362 22 C 1.712523 6.007417 10.152226 5.143445 5.873030 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636236 11.137369 5.196567 6.605734 25 C 7.079831 5.387874 6.623382 4.018331 2.089938 26 C 4.704441 8.722207 12.439757 6.561264 7.726164 27 C 4.975673 8.068259 11.082538 4.920059 6.692764 28 C 6.079266 9.998252 13.545098 7.484232 8.744560 29 C 6.293514 9.431187 12.304502 6.089734 7.842739 30 C 6.767550 10.322412 13.489057 7.286213 8.801436 31 C 8.192395 11.712851 14.749165 8.511252 10.037889 32 H 2.768475 2.335640 6.072309 3.304541 4.108583 33 H 3.280481 3.894757 7.443636 2.595155 2.073012 34 H 3.418392 2.310880 6.349141 3.355398 2.059616 35 H 4.381661 4.951597 6.939523 2.532280 5.194758 36 H 4.783733 3.902346 5.447985 3.104779 5.175962 37 H 3.818117 4.597138 7.066979 3.848513 5.940294 38 H 5.212538 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458154 42 H 5.871830 3.461616 6.134075 4.881019 2.132005 43 H 2.447239 6.817472 11.111317 6.188430 6.698281 44 H 8.013489 6.389352 7.120200 4.612276 3.131186 45 H 4.435787 8.692574 12.674614 7.055264 7.966105 46 H 4.905845 7.453317 10.162591 3.997342 6.046880 47 H 6.778647 10.853244 14.536709 8.521259 9.645838 48 H 7.116988 9.911669 12.426765 6.247231 8.153822 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953508 2.254588 0.000000 9 N 7.612266 10.682309 12.665960 0.000000 10 C 3.231404 2.975143 4.500262 10.384957 0.000000 11 C 2.496324 4.452799 5.943368 10.050965 1.562185 12 C 3.578360 2.428357 3.609010 10.427769 1.547233 13 C 4.673092 3.425791 4.413726 11.829568 1.535099 14 C 3.026474 5.382755 7.028211 10.101649 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695325 12.928530 2.577940 17 C 5.502026 3.708721 4.733290 12.225788 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853256 5.239069 5.248138 14.226294 3.868046 20 C 6.837347 4.737830 5.279651 13.580006 3.844457 21 C 6.049371 2.198897 1.323978 12.262037 3.605418 22 C 2.314934 6.472797 7.941885 7.775206 4.817183 23 C 7.397788 5.390300 5.499144 14.499884 4.333218 24 C 2.453921 6.697899 8.592387 5.395662 5.551376 25 C 6.390927 1.323776 1.353400 11.713740 4.126992 26 C 3.744086 7.869247 9.650939 4.833085 6.837465 27 C 2.830061 6.511791 8.586780 4.834392 5.615278 28 C 4.878650 8.728071 10.575677 3.510943 7.937049 29 C 4.215345 7.521581 9.610413 3.512008 6.907419 30 C 5.072482 8.577194 10.561805 2.592093 7.972796 31 C 6.467294 9.708446 11.697453 1.163263 9.290393 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956694 2.732893 4.161228 9.451438 2.160266 34 H 4.061695 3.303249 3.920119 11.111782 2.194169 35 H 2.797758 5.289830 7.174566 9.319133 2.831702 36 H 4.064221 5.509606 6.985309 11.066978 2.767778 37 H 3.259650 6.386862 7.987360 10.143924 3.502204 38 H 3.785930 1.919978 4.054046 9.718772 1.934198 39 H 5.275929 3.553410 4.964695 11.525920 2.708999 40 H 7.584331 6.075594 5.804474 15.064479 4.730885 41 H 7.579722 5.313031 5.865508 13.991202 4.713961 42 H 6.402699 3.228132 2.152452 12.870182 4.015214 43 H 3.358864 7.333002 8.684139 7.746888 5.836770 44 H 7.093244 2.103200 2.150051 11.871235 4.960903 45 H 4.107997 8.274739 9.898385 5.633975 7.127702 46 H 2.448958 5.778906 7.936956 5.653883 4.836718 47 H 5.845270 9.672711 11.442693 3.493067 8.914871 48 H 4.844358 7.665548 9.815160 3.495148 7.235726 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821709 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585314 6.196902 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181651 6.530931 24 C 4.941258 5.570811 7.049671 5.332995 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171909 6.704380 8.343398 6.610260 4.731301 27 C 5.221578 5.827075 7.066202 5.376373 4.121960 28 C 7.363539 7.833027 9.447717 7.685356 5.978772 29 C 6.584061 7.093805 8.336212 6.648827 5.507582 30 C 7.546184 8.008578 9.450223 7.707421 6.308817 31 C 8.920648 9.330600 10.749535 9.013539 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149369 5.092272 3.427713 5.616225 6.467613 41 H 5.630705 5.713423 3.427732 5.394067 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623075 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359223 6.877138 8.609997 6.919045 4.862486 46 H 4.568276 5.232619 6.222517 4.613699 3.713697 47 H 8.303203 8.733009 10.430759 8.661339 6.875692 48 H 7.046916 7.528421 8.586635 6.976546 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309845 6.821777 4.537023 4.997880 22 C 6.661480 7.300768 1.373701 8.013823 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805585 1.470261 9.271654 9.174083 25 C 4.907324 4.345871 7.246304 5.580868 5.079933 26 C 9.131708 9.162866 2.511222 10.497476 10.528291 27 C 8.122969 7.588967 2.482009 9.424332 8.960026 28 C 10.328027 10.157972 3.780523 11.686265 11.536312 29 C 9.444102 8.757719 3.762024 10.728440 10.118428 30 C 10.474145 9.982416 4.273626 11.797278 11.356346 31 C 11.819732 11.200302 5.702437 13.128428 12.564511 32 H 2.737830 3.854097 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624086 5.471833 5.749616 34 H 2.893107 4.123967 4.788856 4.170149 5.118786 35 H 4.556737 3.846055 4.094835 5.575695 4.996021 36 H 3.357627 3.005541 5.346651 4.139241 3.846868 37 H 4.534873 4.633541 4.297250 5.496373 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802246 7.096307 4.396610 5.369699 43 H 7.580032 8.340404 2.220076 8.921447 9.592405 44 H 5.794190 4.896808 7.949799 6.364289 5.537628 45 H 9.253822 9.553530 2.745283 10.622330 10.893373 46 H 7.362230 6.631073 2.669138 8.618308 7.990140 47 H 11.258338 11.187216 4.656184 12.625507 12.564448 48 H 9.784744 8.841051 4.629541 11.014220 10.168353 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075059 8.853524 0.000000 24 C 7.810686 2.539040 9.808378 0.000000 25 C 2.090242 7.664852 5.632439 7.934557 0.000000 26 C 8.856291 3.028205 11.109429 1.403498 9.054036 27 C 7.969841 3.776491 9.769563 1.403040 7.738113 28 C 9.891226 4.411627 12.214532 2.425657 9.875139 29 C 9.103071 4.958784 11.004293 2.426308 8.679127 30 C 10.008095 5.219716 12.172676 2.803570 9.708954 31 C 11.232492 6.624898 13.443409 4.232400 10.783087 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825932 6.132690 4.648760 3.870787 34 H 2.647583 4.610460 5.110173 6.051151 4.137416 35 H 6.406698 4.867426 5.732645 4.897982 6.524118 36 H 6.152939 5.780639 4.320491 6.397099 6.580597 37 H 7.008956 4.632460 5.935246 5.357784 7.592185 38 H 3.678261 5.671206 5.128456 5.624168 3.141221 39 H 4.690866 7.285081 3.373465 7.429854 4.283895 40 H 5.049440 8.513267 2.162546 9.985745 6.330019 41 H 5.781470 9.439144 2.145188 9.847407 5.545499 42 H 1.081154 6.944905 5.170808 8.200652 3.149823 43 H 7.614239 1.080628 9.824748 2.948847 8.471834 44 H 3.135867 8.483309 6.223466 8.496755 1.081442 45 H 9.012342 2.731844 11.352544 2.165178 9.437428 46 H 7.364541 4.040696 8.865426 2.146876 7.025884 47 H 10.744870 5.071703 13.204331 3.408799 10.789384 48 H 9.426984 5.900524 11.158062 3.409678 8.775857 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141435 8.077000 7.520690 8.393764 33 H 5.727788 4.960225 6.829759 6.197944 7.037611 34 H 7.077661 6.511606 8.297137 7.818471 8.630003 35 H 6.236076 4.686422 7.176630 5.873456 7.026265 36 H 7.691746 6.364663 8.751129 7.605369 8.718690 37 H 6.518094 5.549384 7.615828 6.801317 7.744501 38 H 6.947450 5.280428 7.802332 6.356099 7.549506 39 H 8.816796 7.033943 9.704067 8.110278 9.394672 40 H 11.152618 10.246966 12.390330 11.578494 12.591275 41 H 11.227047 9.502880 12.162337 10.583582 11.874605 42 H 9.177520 8.521136 10.292836 9.710256 10.540658 43 H 2.921153 4.322639 4.257229 5.323282 5.301066 44 H 9.614961 8.149913 10.323786 8.968822 10.031426 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354971 3.255477 0.000000 34 H 9.991096 2.608151 1.779345 0.000000 35 H 8.268179 3.059467 4.258614 4.745710 0.000000 36 H 9.998112 2.498180 4.714950 4.529436 1.776223 37 H 9.053886 2.475426 4.853185 4.878072 1.774293 38 H 8.716654 4.034416 2.596617 3.460217 3.486849 39 H 10.543837 4.313183 4.529720 4.582423 3.541085 40 H 13.949169 4.494020 6.149578 4.651186 6.446165 41 H 13.019938 5.800370 6.602956 6.118751 5.556933 42 H 11.811238 4.913819 3.583905 2.548084 6.842507 43 H 6.635635 5.145360 4.667424 5.392694 5.923643 44 H 11.008133 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841616 5.918644 7.088711 6.704733 46 H 4.597875 5.574046 4.486407 6.013947 3.823070 47 H 2.675311 8.954787 7.711409 9.131699 8.198057 48 H 2.675982 8.049686 6.696983 8.348010 6.086860 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160634 4.704099 2.417849 0.000000 40 H 4.943005 6.141595 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359051 4.690388 43 H 6.815656 5.592481 6.666630 8.346204 9.352680 44 H 7.264372 8.337993 3.665572 4.669480 7.148533 45 H 8.005229 6.735913 7.466544 9.319506 11.188419 46 H 5.530286 4.931030 4.381796 6.019694 9.493492 47 H 9.738486 8.532553 8.828286 10.760042 13.291504 48 H 7.848856 7.210322 6.450105 8.087589 11.922243 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609230 0.000000 44 H 5.814443 4.166836 9.292447 0.000000 45 H 11.663857 9.210748 2.258241 10.081057 0.000000 46 H 8.486093 7.979909 4.793827 7.412899 4.297529 47 H 13.212376 11.098868 4.705962 11.244903 2.453102 48 H 10.529115 10.123463 6.345215 8.946708 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689324627 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3397 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.67D-09 -V/T= 2.0073 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 0.000000579 -0.000002847 -0.000001966 2 9 0.000000381 -0.000002048 -0.000000441 3 9 -0.000000266 0.000001369 0.000000275 4 8 -0.000000266 0.000001352 0.000000585 5 7 0.000000085 -0.000000850 0.000002789 6 7 0.000000086 -0.000000242 -0.000001374 7 7 -0.000000150 0.000000367 0.000003511 8 7 0.000000043 -0.000000928 0.000004989 9 7 -0.000000367 0.000002047 -0.000000577 10 6 -0.000000027 0.000000091 0.000000161 11 6 0.000000088 -0.000000340 -0.000001478 12 6 0.000000172 -0.000001174 0.000001279 13 6 -0.000000090 0.000000421 0.000000196 14 6 -0.000000118 0.000000978 -0.000002544 15 6 0.000000206 -0.000000991 -0.000001509 16 6 0.000000126 -0.000000653 -0.000000083 17 6 -0.000000340 0.000001847 0.000000530 18 6 0.000000231 -0.000001138 -0.000001490 19 6 0.000000083 -0.000000366 -0.000000070 20 6 -0.000000411 0.000002189 0.000000554 21 6 0.000000207 -0.000001637 0.000003692 22 6 0.000000509 -0.000002591 -0.000001841 23 6 -0.000000198 0.000001071 0.000000244 24 6 0.000000130 -0.000000469 -0.000001314 25 6 -0.000000159 0.000000299 0.000004789 26 6 0.000000272 -0.000001280 -0.000001581 27 6 -0.000000163 0.000001012 -0.000000880 28 6 0.000000147 -0.000000637 -0.000001399 29 6 -0.000000267 0.000001667 -0.000000681 30 6 -0.000000125 0.000000844 -0.000000945 31 6 -0.000000265 0.000001510 -0.000000735 32 1 0.000000261 -0.000001205 -0.000001821 33 1 0.000000218 -0.000001325 0.000001316 34 1 0.000000382 -0.000002231 0.000000930 35 1 -0.000000285 0.000001858 -0.000002216 36 1 -0.000000199 0.000001441 -0.000002518 37 1 -0.000000028 0.000000643 -0.000003689 38 1 -0.000000295 0.000001425 0.000001674 39 1 -0.000000510 0.000002703 0.000000745 40 1 0.000000231 -0.000001239 -0.000000312 41 1 -0.000000620 0.000003300 0.000000801 42 1 0.000000408 -0.000002659 0.000003344 43 1 0.000000680 -0.000003494 -0.000002034 44 1 -0.000000344 0.000001159 0.000005644 45 1 0.000000488 -0.000002425 -0.000001959 46 1 -0.000000286 0.000001643 -0.000000669 47 1 0.000000272 -0.000001279 -0.000001604 48 1 -0.000000505 0.000002812 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000007 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 21 48 DE= -9.55D-12 DEPred=-3.78D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00226 0.00257 0.00338 0.00515 Eigenvalues --- 0.00610 0.00977 0.01325 0.01467 0.01491 Eigenvalues --- 0.01797 0.01894 0.01941 0.02052 0.02064 Eigenvalues --- 0.02125 0.02131 0.02159 0.02161 0.02173 Eigenvalues --- 0.02175 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02468 Eigenvalues --- 0.02506 0.02673 0.02905 0.03882 0.04769 Eigenvalues --- 0.04872 0.04933 0.05327 0.05597 0.05609 Eigenvalues --- 0.05690 0.05881 0.06185 0.06715 0.07013 Eigenvalues --- 0.07454 0.08161 0.08619 0.09333 0.12436 Eigenvalues --- 0.14600 0.15270 0.15639 0.15963 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16029 0.16096 0.16131 0.16959 0.17368 Eigenvalues --- 0.17943 0.18710 0.20077 0.21814 0.21987 Eigenvalues --- 0.22629 0.22737 0.23370 0.23695 0.24136 Eigenvalues --- 0.24154 0.24604 0.24751 0.24925 0.25018 Eigenvalues --- 0.25087 0.25678 0.25859 0.26312 0.26925 Eigenvalues --- 0.27163 0.28269 0.29311 0.29496 0.30983 Eigenvalues --- 0.32199 0.32883 0.33749 0.34436 0.34482 Eigenvalues --- 0.34516 0.34546 0.34816 0.34991 0.35312 Eigenvalues --- 0.35397 0.35415 0.35442 0.35482 0.35536 Eigenvalues --- 0.35560 0.35616 0.35700 0.35995 0.36074 Eigenvalues --- 0.36316 0.41245 0.41741 0.42353 0.42518 Eigenvalues --- 0.42873 0.44297 0.44843 0.45561 0.46223 Eigenvalues --- 0.46632 0.46951 0.47348 0.47470 0.47598 Eigenvalues --- 0.47904 0.48690 0.49148 0.50008 0.52044 Eigenvalues --- 0.53109 0.54305 0.55817 0.56678 0.61218 Eigenvalues --- 0.63848 0.66868 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.02998390D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.76826220D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 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2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 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3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.219133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717540 2.571038 2 9 0 -3.569022 -1.119690 1.742120 3 9 0 -7.011746 -1.113248 -1.426507 4 8 0 -0.871374 0.273061 -1.265553 5 7 0 -2.120330 2.042582 0.712810 6 7 0 1.547397 -1.021879 0.237518 7 7 0 -1.811952 2.737050 -0.404610 8 7 0 -3.473013 3.764850 0.721298 9 7 0 8.646051 0.961566 -1.665543 10 6 0 -1.558781 -0.215589 -0.141355 11 6 0 -0.888444 -1.567465 0.263000 12 6 0 -1.430075 0.804264 1.015047 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806242 -2.524841 -0.929113 15 6 0 0.476069 -1.387611 0.873748 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518171 -0.259381 -1.770198 18 6 0 2.649624 -0.972639 1.061989 19 6 0 -5.304878 -1.123488 0.181526 20 6 0 -4.850657 -0.472859 -2.110419 21 6 0 -3.111911 2.667149 1.367499 22 6 0 2.402368 -1.318558 2.368228 23 6 0 -5.723344 -0.901799 -1.122331 24 6 0 3.944636 -0.566127 0.496868 25 6 0 -2.653394 3.757816 -0.355673 26 6 0 5.123529 -0.588497 1.258129 27 6 0 4.012532 -0.142298 -0.838901 28 6 0 6.332670 -0.196616 0.707979 29 6 0 5.216835 0.251307 -1.400573 30 6 0 6.386792 0.227275 -0.628472 31 6 0 7.632064 0.631929 -1.200409 32 1 0 -1.531292 -2.011217 1.029347 33 1 0 -0.370852 1.027312 1.166609 34 1 0 -1.849756 0.411557 1.941047 35 1 0 -0.150372 -2.115440 -1.698754 36 1 0 -1.797039 -2.688999 -1.360400 37 1 0 -0.407151 -3.490123 -0.606771 38 1 0 -1.063172 1.229309 -1.327847 39 1 0 -2.812914 0.067712 -2.525797 40 1 0 -5.990691 -1.460189 0.949705 41 1 0 -5.210851 -0.312631 -3.120346 42 1 0 -3.526572 2.297237 2.294922 43 1 0 3.085495 -1.356981 3.204659 44 1 0 -2.666591 4.519250 -1.123500 45 1 0 5.103910 -0.920230 2.290939 46 1 0 3.102738 -0.125528 -1.428270 47 1 0 7.237935 -0.218789 1.305230 48 1 0 5.258005 0.578699 -2.434059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081996 3.627417 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128346 4.803024 7 N 5.937862 4.750810 6.550337 2.774373 1.351300 8 N 7.162864 4.990995 6.397777 4.786302 2.189984 9 N 9.353281 12.851140 15.796474 9.550676 11.078813 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837972 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481339 17 C 6.259746 3.616504 3.612793 2.746579 3.663103 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535789 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832682 6.107912 4.205309 1.342362 22 C 1.712523 6.007417 10.152226 5.143443 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636239 11.137370 5.196568 6.605740 25 C 7.079826 5.387873 6.623381 4.018332 2.089938 26 C 4.704441 8.722205 12.439756 6.561259 7.726153 27 C 4.975673 8.068267 11.082542 4.920071 6.692795 28 C 6.079266 9.998251 13.545097 7.484229 8.744554 29 C 6.293515 9.431195 12.304506 6.089745 7.842770 30 C 6.767551 10.322416 13.489058 7.286217 8.801449 31 C 8.192396 11.712855 14.749166 8.511257 10.037904 32 H 2.768475 2.335639 6.072309 3.304540 4.108582 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349141 3.355398 2.059616 35 H 4.381663 4.951596 6.939521 2.532281 5.194759 36 H 4.783735 3.902344 5.447983 3.104780 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606711 6.393969 0.977280 2.437884 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871824 3.461616 6.134075 4.881019 2.132005 43 H 2.447239 6.817472 11.111317 6.188429 6.698279 44 H 8.013484 6.389352 7.120198 4.612277 3.131186 45 H 4.435788 8.692568 12.674611 7.055254 7.966077 46 H 4.905846 7.453330 10.162597 3.997364 6.046930 47 H 6.778647 10.853240 14.536707 8.521252 9.645822 48 H 7.116989 9.911680 12.426770 6.247248 8.153868 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682327 12.665982 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427781 1.547233 13 C 4.673094 3.425791 4.413726 11.829572 1.535099 14 C 3.026472 5.382755 7.028211 10.101643 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315644 4.695324 12.928534 2.577940 17 C 5.502027 3.708720 4.733289 12.225791 2.548383 18 C 1.377346 5.984845 7.748971 6.865691 4.442053 19 C 6.853257 5.239069 5.248137 14.226297 3.868046 20 C 6.837348 4.737829 5.279650 13.580008 3.844457 21 C 6.049375 2.198897 1.323978 12.262056 3.605418 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397788 5.390299 5.499143 14.499886 4.333218 24 C 2.453921 6.697906 8.592395 5.395662 5.551378 25 C 6.390932 1.323776 1.353399 11.713762 4.126992 26 C 3.744087 7.869235 9.650925 4.833086 6.837461 27 C 2.830059 6.511825 8.586816 4.834392 5.615289 28 C 4.878651 8.728065 10.575670 3.510944 7.937047 29 C 4.215344 7.521616 9.610451 3.512008 6.907430 30 C 5.072482 8.577208 10.561822 2.592093 7.972800 31 C 6.467294 9.708463 11.697473 1.163263 9.290398 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956700 2.732893 4.161228 9.451451 2.160266 34 H 4.061699 3.303249 3.920118 11.111794 2.194169 35 H 2.797757 5.289831 7.174567 9.319127 2.831703 36 H 4.064220 5.509607 6.985308 11.066972 2.767778 37 H 3.259648 6.386862 7.987359 10.143914 3.502204 38 H 3.785933 1.919979 4.054047 9.718782 1.934198 39 H 5.275929 3.553410 4.964694 11.525923 2.708999 40 H 7.584332 6.075594 5.804473 15.064483 4.730885 41 H 7.579723 5.313030 5.865507 13.991203 4.713961 42 H 6.402703 3.228132 2.152452 12.870200 4.015214 43 H 3.358863 7.333001 8.684138 7.746890 5.836769 44 H 7.093249 2.103200 2.150051 11.871259 4.960903 45 H 4.107999 8.274710 9.898351 5.633975 7.127694 46 H 2.448955 5.778963 7.937014 5.653882 4.836737 47 H 5.845271 9.672693 11.442673 3.493067 8.914865 48 H 4.844356 7.665600 9.815218 3.495148 7.235741 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181650 6.530931 24 C 4.941258 5.570816 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704371 8.343395 6.610267 4.731302 27 C 5.221577 5.827098 7.066210 5.376359 4.121959 28 C 7.363540 7.833023 9.447716 7.685360 5.978773 29 C 6.584060 7.093827 8.336219 6.648814 5.507581 30 C 7.546184 8.008588 9.450226 7.707416 6.308817 31 C 8.920648 9.330611 10.749538 9.013534 7.719387 32 H 1.094284 2.817336 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.783999 3.750274 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630705 5.713423 3.427732 5.394067 7.032029 42 H 5.101406 2.874430 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461332 5.036470 7.288204 6.982573 45 H 6.359226 6.877117 8.609990 6.919061 4.862488 46 H 4.568273 5.232658 6.222530 4.613674 3.713695 47 H 8.303205 8.732997 10.430754 8.661348 6.875693 48 H 7.046913 7.528454 8.586647 6.976525 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309845 6.821780 4.537022 4.997879 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805586 1.470261 9.271656 9.174084 25 C 4.907324 4.345870 7.246307 5.580868 5.079932 26 C 9.131706 9.162863 2.511223 10.497474 10.528289 27 C 8.122976 7.588973 2.482009 9.424338 8.960031 28 C 10.328026 10.157970 3.780524 11.686264 11.536311 29 C 9.444109 8.757725 3.762024 10.728446 10.118433 30 C 10.474149 9.982418 4.273626 11.797280 11.356347 31 C 11.819736 11.200305 5.702437 13.128431 12.564513 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624089 5.471832 5.749616 34 H 2.893106 4.123967 4.788858 4.170149 5.118786 35 H 4.556736 3.846054 4.094835 5.575693 4.996021 36 H 3.357625 3.005541 5.346651 4.139239 3.846867 37 H 4.534872 4.633541 4.297250 5.496372 5.577597 38 H 4.024286 2.904977 4.934040 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802246 7.096310 4.396610 5.369699 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794189 4.896807 7.949802 6.364288 5.537626 45 H 9.253816 9.553525 2.745284 10.622326 10.893369 46 H 7.362242 6.631084 2.669138 8.618317 7.990148 47 H 11.258335 11.187212 4.656184 12.625504 12.564445 48 H 9.784754 8.841060 4.629541 11.014228 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810693 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632438 7.934564 0.000000 26 C 8.856279 3.028205 11.109428 1.403498 9.054023 27 C 7.969874 3.776492 9.769568 1.403040 7.738150 28 C 9.891219 4.411627 12.214531 2.425657 9.875132 29 C 9.103105 4.958786 11.004298 2.426308 8.679166 30 C 10.008110 5.219717 12.172678 2.803570 9.708971 31 C 11.232509 6.624899 13.443412 4.232401 10.783107 32 H 4.949729 4.212607 4.840850 5.688374 6.038140 33 H 3.200442 3.825930 6.132690 4.648767 3.870787 34 H 2.647582 4.610460 5.110173 6.051156 4.137415 35 H 6.406698 4.867427 5.732643 4.897981 6.524119 36 H 6.152938 5.780640 4.320489 6.397098 6.580596 37 H 7.008956 4.632462 5.935245 5.357781 7.592185 38 H 3.678261 5.671204 5.128456 5.624172 3.141222 39 H 4.690866 7.285080 3.373465 7.429855 4.283895 40 H 5.049440 8.513267 2.162547 9.985746 6.330018 41 H 5.781470 9.439144 2.145188 9.847408 5.545498 42 H 1.081154 6.944903 5.170808 8.200659 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471833 44 H 3.135867 8.483308 6.223465 8.496763 1.081442 45 H 9.012311 2.731843 11.352540 2.165178 9.437395 46 H 7.364594 4.040697 8.865434 2.146876 7.025944 47 H 10.744852 5.071702 13.204329 3.408799 10.789364 48 H 9.427033 5.900526 11.158069 3.409678 8.775916 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520687 8.393764 33 H 5.727777 4.960253 6.829754 6.197971 7.037622 34 H 7.077654 6.511627 8.297133 7.818491 8.630013 35 H 6.236084 4.686407 7.176634 5.873441 7.026261 36 H 7.691753 6.364650 8.751133 7.605356 8.718686 37 H 6.518105 5.549362 7.615834 6.801296 7.744494 38 H 6.947443 5.280449 7.802328 6.356120 7.549514 39 H 8.816793 7.033949 9.704065 8.110284 9.394674 40 H 11.152617 10.246972 12.390330 11.578500 12.591278 41 H 11.227046 9.502884 12.162335 10.583585 11.874606 42 H 9.177508 8.521166 10.292829 9.710287 10.540672 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614947 8.149951 10.323778 8.968863 10.031443 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354984 3.255476 0.000000 34 H 9.991107 2.608150 1.779345 0.000000 35 H 8.268173 3.059467 4.258616 4.745711 0.000000 36 H 9.998107 2.498180 4.714951 4.529435 1.776223 37 H 9.053877 2.475426 4.853185 4.878072 1.774293 38 H 8.716664 4.034416 2.596617 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582423 3.541085 40 H 13.949172 4.494020 6.149578 4.651186 6.446163 41 H 13.019939 5.800371 6.602956 6.118750 5.556932 42 H 11.811255 4.913818 3.583905 2.548084 6.842507 43 H 6.635637 5.145360 4.667422 5.392693 5.923643 44 H 11.008154 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841620 5.918619 7.088692 6.704749 46 H 4.597874 5.574042 4.486453 6.013980 3.823040 47 H 2.675311 8.954789 7.711395 9.131688 8.198066 48 H 2.675982 8.049683 6.697021 8.348039 6.086838 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704099 2.417848 0.000000 40 H 4.943003 6.141594 6.058142 4.950946 0.000000 41 H 4.516486 6.284111 4.774293 2.499650 4.300041 42 H 6.419908 7.186386 4.509243 5.359051 4.690388 43 H 6.815657 5.592482 6.666629 8.346203 9.352680 44 H 7.264372 8.337993 3.665573 4.669480 7.148532 45 H 8.005244 6.735938 7.466527 9.319500 11.188415 46 H 5.530263 4.930992 4.381835 6.019705 9.493500 47 H 9.738495 8.532567 8.828276 10.760038 13.291502 48 H 7.848837 7.210290 6.450137 8.087599 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814442 4.166836 9.292446 0.000000 45 H 11.663854 9.210718 2.258237 10.081023 0.000000 46 H 8.486100 7.979957 4.793830 7.412962 4.297529 47 H 13.212373 11.098851 4.705961 11.244882 2.453101 48 H 10.529121 10.123509 6.345219 8.946771 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686964475 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3629 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3240 500. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0073 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 0.000000507 -0.000002869 -0.000001954 2 9 0.000000384 -0.000002052 -0.000000424 3 9 -0.000000244 0.000001374 0.000000284 4 8 -0.000000326 0.000001385 0.000000600 5 7 0.000000222 -0.000000863 0.000002637 6 7 -0.000000040 -0.000000302 -0.000001252 7 7 -0.000000252 0.000000422 0.000003568 8 7 0.000000015 -0.000000769 0.000004911 9 7 -0.000000328 0.000002065 -0.000000584 10 6 0.000000046 0.000000094 0.000000152 11 6 0.000000161 -0.000000339 -0.000001386 12 6 0.000000185 -0.000001185 0.000001290 13 6 -0.000000039 0.000000436 0.000000218 14 6 -0.000000111 0.000001020 -0.000002510 15 6 0.000000278 -0.000000945 -0.000001655 16 6 0.000000138 -0.000000659 -0.000000051 17 6 -0.000000395 0.000001848 0.000000461 18 6 0.000000256 -0.000001090 -0.000001655 19 6 0.000000015 -0.000000369 -0.000000102 20 6 -0.000000402 0.000002186 0.000000565 21 6 0.000000175 -0.000001689 0.000003757 22 6 0.000000548 -0.000002591 -0.000001830 23 6 -0.000000197 0.000001074 0.000000221 24 6 0.000000095 -0.000000471 -0.000001353 25 6 -0.000000078 0.000000191 0.000004766 26 6 0.000000265 -0.000001293 -0.000001592 27 6 -0.000000156 0.000001009 -0.000000820 28 6 0.000000198 -0.000000626 -0.000001450 29 6 -0.000000289 0.000001679 -0.000000676 30 6 -0.000000136 0.000000830 -0.000000901 31 6 -0.000000314 0.000001496 -0.000000730 32 1 0.000000250 -0.000001214 -0.000001844 33 1 0.000000176 -0.000001319 0.000001312 34 1 0.000000384 -0.000002228 0.000000939 35 1 -0.000000290 0.000001845 -0.000002219 36 1 -0.000000210 0.000001430 -0.000002533 37 1 -0.000000027 0.000000641 -0.000003698 38 1 -0.000000271 0.000001386 0.000001687 39 1 -0.000000513 0.000002699 0.000000746 40 1 0.000000232 -0.000001236 -0.000000307 41 1 -0.000000608 0.000003297 0.000000820 42 1 0.000000377 -0.000002693 0.000003416 43 1 0.000000717 -0.000003497 -0.000001977 44 1 -0.000000354 0.000001149 0.000005664 45 1 0.000000480 -0.000002438 -0.000001939 46 1 -0.000000277 0.000001652 -0.000000661 47 1 0.000000259 -0.000001286 -0.000001609 48 1 -0.000000505 0.000002819 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000026 Search for a local minimum. Step number 49 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 49 DE= -3.27D-11 DEPred=-1.22D-12 R= 2.69D+01 Trust test= 2.69D+01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00238 0.00276 0.00337 0.00516 Eigenvalues --- 0.00612 0.00976 0.01305 0.01469 0.01494 Eigenvalues --- 0.01798 0.01901 0.01947 0.02053 0.02064 Eigenvalues --- 0.02125 0.02131 0.02160 0.02162 0.02173 Eigenvalues --- 0.02175 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02465 Eigenvalues --- 0.02506 0.02675 0.02909 0.03881 0.04779 Eigenvalues --- 0.04884 0.04934 0.05328 0.05596 0.05604 Eigenvalues --- 0.05690 0.05888 0.06170 0.06711 0.07011 Eigenvalues --- 0.07477 0.08180 0.08614 0.09333 0.12437 Eigenvalues --- 0.14608 0.15301 0.15620 0.15963 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16028 0.16099 0.16130 0.16970 0.17369 Eigenvalues --- 0.17941 0.18765 0.20069 0.21818 0.21987 Eigenvalues --- 0.22632 0.22729 0.23378 0.23691 0.24123 Eigenvalues --- 0.24152 0.24602 0.24746 0.24930 0.25019 Eigenvalues --- 0.25092 0.25677 0.25860 0.26291 0.26935 Eigenvalues --- 0.27179 0.28270 0.29304 0.29506 0.31041 Eigenvalues --- 0.32186 0.32912 0.33730 0.34438 0.34488 Eigenvalues --- 0.34515 0.34546 0.34816 0.34984 0.35311 Eigenvalues --- 0.35396 0.35414 0.35439 0.35482 0.35536 Eigenvalues --- 0.35563 0.35615 0.35684 0.35991 0.36091 Eigenvalues --- 0.36310 0.41278 0.41760 0.42354 0.42560 Eigenvalues --- 0.42881 0.44246 0.44788 0.45557 0.46205 Eigenvalues --- 0.46622 0.46945 0.47337 0.47476 0.47591 Eigenvalues --- 0.47897 0.48677 0.49205 0.49956 0.52015 Eigenvalues --- 0.53090 0.54296 0.55804 0.56681 0.61237 Eigenvalues --- 0.63796 0.66888 1.26274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.76137308D-13. 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=T Rises=F RFO-DIIS coefs: 0.18920 0.81080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.751109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717536 2.571042 2 9 0 -3.569023 -1.119687 1.742122 3 9 0 -7.011745 -1.113252 -1.426507 4 8 0 -0.871374 0.273058 -1.265553 5 7 0 -2.120329 2.042583 0.712805 6 7 0 1.547396 -1.021880 0.237520 7 7 0 -1.811950 2.737048 -0.404617 8 7 0 -3.473012 3.764852 0.721287 9 7 0 8.646048 0.961572 -1.665542 10 6 0 -1.558781 -0.215590 -0.141354 11 6 0 -0.888445 -1.567465 0.263005 12 6 0 -1.430075 0.804266 1.015045 13 6 0 -3.037042 -0.461443 -0.474261 14 6 0 -0.806242 -2.524845 -0.929106 15 6 0 0.476069 -1.387610 0.873751 16 6 0 -3.968786 -0.897414 0.469188 17 6 0 -3.518170 -0.259385 -1.770198 18 6 0 2.649624 -0.972638 1.061991 19 6 0 -5.304878 -1.123488 0.181527 20 6 0 -4.850656 -0.472864 -2.110419 21 6 0 -3.111912 2.667152 1.367490 22 6 0 2.402369 -1.318554 2.368230 23 6 0 -5.723343 -0.901801 -1.122331 24 6 0 3.944635 -0.566127 0.496869 25 6 0 -2.653392 3.757815 -0.355683 26 6 0 5.123533 -0.588524 1.258121 27 6 0 4.012526 -0.142271 -0.838892 28 6 0 6.332674 -0.196641 0.707971 29 6 0 5.216828 0.251335 -1.400564 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632062 0.631933 -1.200409 32 1 0 -1.531292 -2.011215 1.029353 33 1 0 -0.370852 1.027314 1.166608 34 1 0 -1.849757 0.411561 1.941046 35 1 0 -0.150373 -2.115445 -1.698748 36 1 0 -1.797040 -2.689004 -1.360392 37 1 0 -0.407151 -3.490125 -0.606761 38 1 0 -1.063170 1.229305 -1.327849 39 1 0 -2.812913 0.067706 -2.525798 40 1 0 -5.990692 -1.460187 0.949706 41 1 0 -5.210849 -0.312638 -3.120347 42 1 0 -3.526575 2.297242 2.294914 43 1 0 3.085496 -1.356974 3.204661 44 1 0 -2.666587 4.519248 -1.123512 45 1 0 5.103919 -0.920280 2.290924 46 1 0 3.102729 -0.125482 -1.428255 47 1 0 7.237943 -0.218835 1.305215 48 1 0 5.257994 0.578749 -2.434044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128345 4.803024 7 N 5.937862 4.750811 6.550339 2.774373 1.351300 8 N 7.162866 4.990996 6.397776 4.786301 2.189984 9 N 9.353280 12.851140 15.796472 9.550674 11.078809 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918841 14 C 3.914422 4.091808 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977697 4.400755 5.653844 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832682 6.107911 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143442 5.873030 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636239 11.137369 5.196567 6.605740 25 C 7.079826 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722209 12.439757 6.561262 7.726166 27 C 4.975673 8.068263 11.082538 4.920063 6.692778 28 C 6.079266 9.998254 13.545098 7.484231 8.744565 29 C 6.293514 9.431191 12.304502 6.089738 7.842753 30 C 6.767551 10.322416 13.489056 7.286215 8.801446 31 C 8.192395 11.712855 14.749165 8.511254 10.037901 32 H 2.768476 2.335639 6.072310 3.304541 4.108582 33 H 3.280476 3.894757 7.443637 2.595155 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951595 6.939519 2.532281 5.194759 36 H 4.783734 3.902343 5.447982 3.104781 5.175962 37 H 3.818120 4.597137 7.066977 3.848513 5.940294 38 H 5.212534 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461616 6.134073 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188428 6.698280 44 H 8.013484 6.389353 7.120200 4.612276 3.131186 45 H 4.435787 8.692576 12.674614 7.055260 7.966102 46 H 4.905846 7.453322 10.162591 3.997348 6.046898 47 H 6.778647 10.853246 14.536709 8.521257 9.645840 48 H 7.116989 9.911674 12.426765 6.247237 8.153841 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682321 12.665977 0.000000 10 C 3.231406 2.975143 4.500261 10.384960 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427779 1.547233 13 C 4.673093 3.425792 4.413725 11.829570 1.535099 14 C 3.026472 5.382755 7.028210 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928533 2.577940 17 C 5.502026 3.708721 4.733288 12.225788 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442052 19 C 6.853257 5.239070 5.248137 14.226296 3.868046 20 C 6.837347 4.737830 5.279649 13.580005 3.844457 21 C 6.049375 2.198897 1.323978 12.262052 3.605417 22 C 2.314934 6.472795 7.941885 7.775206 4.817182 23 C 7.397788 5.390300 5.499143 14.499884 4.333218 24 C 2.453921 6.697904 8.592394 5.395662 5.551377 25 C 6.390930 1.323776 1.353400 11.713755 4.126992 26 C 3.744086 7.869248 9.650941 4.833085 6.837465 27 C 2.830061 6.511805 8.586795 4.834392 5.615282 28 C 4.878650 8.728074 10.575683 3.510943 7.937050 29 C 4.215344 7.521596 9.610431 3.512008 6.907424 30 C 5.072482 8.577203 10.561818 2.592093 7.972799 31 C 6.467294 9.708457 11.697468 1.163263 9.290397 32 H 3.329280 4.968002 6.101486 10.939753 2.143730 33 H 2.956700 2.732892 4.161228 9.451449 2.160266 34 H 4.061700 3.303249 3.920119 11.111792 2.194169 35 H 2.797757 5.289831 7.174566 9.319129 2.831702 36 H 4.064220 5.509607 6.985308 11.066974 2.767779 37 H 3.259647 6.386862 7.987359 10.143917 3.502204 38 H 3.785931 1.919978 4.054046 9.718778 1.934198 39 H 5.275928 3.553410 4.964693 11.525920 2.708999 40 H 7.584332 6.075595 5.804474 15.064482 4.730885 41 H 7.579722 5.313031 5.865505 13.991200 4.713961 42 H 6.402704 3.228132 2.152452 12.870197 4.015214 43 H 3.358864 7.332999 8.684139 7.746889 5.836769 44 H 7.093247 2.103200 2.150051 11.871250 4.960903 45 H 4.107997 8.274734 9.898382 5.633975 7.127701 46 H 2.448958 5.778925 7.936976 5.653882 4.836724 47 H 5.845270 9.672711 11.442696 3.493067 8.914871 48 H 4.844358 7.665568 9.815184 3.495148 7.235732 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585314 6.196902 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570817 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171909 6.704382 8.343398 6.610260 4.731301 27 C 5.221578 5.827086 7.066205 5.376367 4.121960 28 C 7.363539 7.833031 9.447718 7.685355 5.978772 29 C 6.584061 7.093816 8.336214 6.648821 5.507581 30 C 7.546184 8.008587 9.450225 7.707418 6.308817 31 C 8.920648 9.330609 10.749537 9.013536 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646569 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939329 6.406796 5.623077 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359223 6.877136 8.609996 6.919048 4.862486 46 H 4.568275 5.232634 6.222520 4.613691 3.713696 47 H 8.303203 8.733011 10.430759 8.661339 6.875692 48 H 7.046915 7.528436 8.586639 6.976538 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774562 4.309844 6.821782 4.537022 4.997878 22 C 6.661482 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805584 1.470261 9.271656 9.174083 25 C 4.907325 4.345870 7.246307 5.580869 5.079932 26 C 9.131709 9.162865 2.511222 10.497477 10.528290 27 C 8.122972 7.588968 2.482009 9.424334 8.960026 28 C 10.328029 10.157971 3.780523 11.686266 11.536312 29 C 9.444105 8.757720 3.762024 10.728442 10.118428 30 C 10.474148 9.982416 4.273626 11.797279 11.356345 31 C 11.819735 11.200302 5.702437 13.128430 12.564511 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624090 5.471833 5.749616 34 H 2.893107 4.123967 4.788860 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575692 4.996019 36 H 3.357624 3.005541 5.346651 4.139237 3.846867 37 H 4.534872 4.633541 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802244 7.096312 4.396608 5.369696 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949801 6.364289 5.537627 45 H 9.253822 9.553528 2.745283 10.622331 10.893372 46 H 7.362234 6.631075 2.669138 8.618310 7.990140 47 H 11.258339 11.187215 4.656184 12.625508 12.564446 48 H 9.784748 8.841053 4.629541 11.014222 10.168354 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075058 8.853524 0.000000 24 C 7.810694 2.539040 9.808379 0.000000 25 C 2.090242 7.664851 5.632439 7.934563 0.000000 26 C 8.856294 3.028205 11.109429 1.403498 9.054037 27 C 7.969856 3.776491 9.769564 1.403040 7.738128 28 C 9.891232 4.411627 12.214532 2.425657 9.875143 29 C 9.103088 4.958785 11.004294 2.426308 8.679144 30 C 10.008107 5.219716 12.172677 2.803570 9.708966 31 C 11.232506 6.624898 13.443410 4.232400 10.783100 32 H 4.949729 4.212607 4.840850 5.688374 6.038140 33 H 3.200443 3.825931 6.132690 4.648767 3.870787 34 H 2.647583 4.610462 5.110173 6.051158 4.137416 35 H 6.406697 4.867426 5.732642 4.897981 6.524118 36 H 6.152938 5.780640 4.320488 6.397098 6.580597 37 H 7.008956 4.632461 5.935244 5.357780 7.592185 38 H 3.678260 5.671203 5.128457 5.624170 3.141221 39 H 4.690865 7.285080 3.373465 7.429853 4.283894 40 H 5.049440 8.513268 2.162547 9.985746 6.330020 41 H 5.781468 9.439144 2.145188 9.847406 5.545498 42 H 1.081154 6.944907 5.170806 8.200660 3.149823 43 H 7.614240 1.080628 9.824749 2.948847 8.471832 44 H 3.135867 8.483307 6.223466 8.496760 1.081442 45 H 9.012340 2.731844 11.352543 2.165178 9.437423 46 H 7.364561 4.040696 8.865427 2.146876 7.025904 47 H 10.744873 5.071702 13.204331 3.408799 10.789385 48 H 9.427005 5.900525 11.158063 3.409678 8.775880 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141435 8.077000 7.520689 8.393764 33 H 5.727790 4.960238 6.829764 6.197958 7.037621 34 H 7.077665 6.511617 8.297142 7.818482 8.630012 35 H 6.236077 4.686417 7.176629 5.873450 7.026262 36 H 7.691747 6.364658 8.751129 7.605364 8.718687 37 H 6.518094 5.549375 7.615826 6.801308 7.744495 38 H 6.947449 5.280435 7.802332 6.356107 7.549510 39 H 8.816794 7.033943 9.704066 8.110278 9.394672 40 H 11.152620 10.246968 12.390332 11.578497 12.591277 41 H 11.227046 9.502879 12.162335 10.583581 11.874604 42 H 9.177524 8.521151 10.292843 9.710272 10.540671 43 H 2.921153 4.322640 4.257229 5.323282 5.301067 44 H 9.614961 8.149927 10.323789 8.968839 10.031437 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354982 3.255476 0.000000 34 H 9.991106 2.608150 1.779345 0.000000 35 H 8.268175 3.059467 4.258616 4.745711 0.000000 36 H 9.998109 2.498180 4.714951 4.529435 1.776223 37 H 9.053879 2.475427 4.853186 4.878072 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486850 39 H 10.543837 4.313184 4.529720 4.582423 3.541084 40 H 13.949171 4.494021 6.149578 4.651186 6.446161 41 H 13.019936 5.800372 6.602956 6.118750 5.556930 42 H 11.811253 4.913817 3.583905 2.548084 6.842506 43 H 6.635635 5.145360 4.667422 5.392695 5.923644 44 H 11.008146 6.969266 4.765359 5.189587 7.119085 45 H 4.581515 6.841617 5.918642 7.088711 6.704736 46 H 4.597874 5.574045 4.486425 6.013960 3.823060 47 H 2.675311 8.954788 7.711411 9.131702 8.198057 48 H 2.675982 8.049686 6.697000 8.348023 6.086853 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704099 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359049 4.690387 43 H 6.815657 5.592482 6.666627 8.346202 9.352682 44 H 7.264373 8.337993 3.665572 4.669479 7.148534 45 H 8.005231 6.735917 7.466540 9.319503 11.188420 46 H 5.530279 4.931017 4.381808 6.019695 9.493494 47 H 9.738487 8.532553 8.828285 10.760040 13.291506 48 H 7.848850 7.210309 6.450117 8.087590 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663855 9.210748 2.258240 10.081051 0.000000 46 H 8.486093 7.979927 4.793827 7.412920 4.297529 47 H 13.212374 11.098874 4.705962 11.244904 2.453102 48 H 10.529115 10.123483 6.345216 8.946732 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687808921 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1466 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 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 0.000000617 -0.000002846 -0.000001955 2 9 0.000000381 -0.000002048 -0.000000441 3 9 -0.000000256 0.000001372 0.000000280 4 8 -0.000000265 0.000001344 0.000000571 5 7 0.000000073 -0.000000923 0.000002860 6 7 0.000000167 -0.000000213 -0.000001423 7 7 -0.000000110 0.000000372 0.000003449 8 7 0.000000105 -0.000000960 0.000004955 9 7 -0.000000354 0.000002054 -0.000000579 10 6 -0.000000021 0.000000089 0.000000155 11 6 0.000000058 -0.000000331 -0.000001494 12 6 0.000000177 -0.000001188 0.000001273 13 6 -0.000000084 0.000000423 0.000000209 14 6 -0.000000122 0.000000979 -0.000002539 15 6 0.000000159 -0.000001014 -0.000001461 16 6 0.000000110 -0.000000658 -0.000000074 17 6 -0.000000345 0.000001846 0.000000520 18 6 0.000000227 -0.000001148 -0.000001427 19 6 0.000000092 -0.000000364 -0.000000067 20 6 -0.000000416 0.000002188 0.000000551 21 6 0.000000180 -0.000001565 0.000003662 22 6 0.000000504 -0.000002590 -0.000001873 23 6 -0.000000206 0.000001070 0.000000244 24 6 0.000000121 -0.000000473 -0.000001315 25 6 -0.000000255 0.000000366 0.000004845 26 6 0.000000269 -0.000001279 -0.000001582 27 6 -0.000000171 0.000001004 -0.000000867 28 6 0.000000145 -0.000000642 -0.000001366 29 6 -0.000000298 0.000001663 -0.000000706 30 6 -0.000000140 0.000000834 -0.000000920 31 6 -0.000000227 0.000001522 -0.000000758 32 1 0.000000262 -0.000001209 -0.000001820 33 1 0.000000227 -0.000001323 0.000001315 34 1 0.000000382 -0.000002231 0.000000931 35 1 -0.000000277 0.000001863 -0.000002222 36 1 -0.000000202 0.000001440 -0.000002520 37 1 -0.000000026 0.000000638 -0.000003685 38 1 -0.000000298 0.000001431 0.000001682 39 1 -0.000000506 0.000002705 0.000000737 40 1 0.000000229 -0.000001237 -0.000000317 41 1 -0.000000619 0.000003301 0.000000801 42 1 0.000000417 -0.000002667 0.000003343 43 1 0.000000659 -0.000003494 -0.000002057 44 1 -0.000000334 0.000001136 0.000005650 45 1 0.000000484 -0.000002405 -0.000001958 46 1 -0.000000284 0.000001627 -0.000000677 47 1 0.000000269 -0.000001259 -0.000001602 48 1 -0.000000499 0.000002799 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000024 Search for a local minimum. Step number 50 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 50 DE= 5.00D-11 DEPred=-4.75D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00200 0.00245 0.00335 0.00516 Eigenvalues --- 0.00606 0.00977 0.01314 0.01466 0.01494 Eigenvalues --- 0.01798 0.01909 0.01945 0.02053 0.02064 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02173 Eigenvalues --- 0.02175 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02468 Eigenvalues --- 0.02506 0.02674 0.02907 0.03887 0.04752 Eigenvalues --- 0.04879 0.04940 0.05325 0.05595 0.05611 Eigenvalues --- 0.05689 0.05888 0.06165 0.06713 0.06999 Eigenvalues --- 0.07471 0.08198 0.08610 0.09335 0.12451 Eigenvalues --- 0.14592 0.15316 0.15596 0.15962 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16029 0.16095 0.16131 0.16937 0.17353 Eigenvalues --- 0.17970 0.18756 0.19950 0.21815 0.21982 Eigenvalues --- 0.22639 0.22735 0.23364 0.23745 0.24111 Eigenvalues --- 0.24144 0.24606 0.24743 0.24922 0.25017 Eigenvalues --- 0.25096 0.25664 0.25860 0.26321 0.26903 Eigenvalues --- 0.27148 0.28242 0.29194 0.29491 0.30999 Eigenvalues --- 0.32230 0.32822 0.33590 0.34438 0.34480 Eigenvalues --- 0.34513 0.34541 0.34809 0.34967 0.35322 Eigenvalues --- 0.35396 0.35414 0.35447 0.35479 0.35537 Eigenvalues --- 0.35564 0.35616 0.35686 0.35979 0.36056 Eigenvalues --- 0.36284 0.41255 0.41752 0.42352 0.42549 Eigenvalues --- 0.42884 0.44291 0.44825 0.45565 0.46210 Eigenvalues --- 0.46606 0.46851 0.47338 0.47463 0.47580 Eigenvalues --- 0.47894 0.48681 0.49085 0.49953 0.52135 Eigenvalues --- 0.53129 0.54304 0.55865 0.56689 0.61131 Eigenvalues --- 0.63815 0.66837 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.44683979D-12. 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=T Rises=F RFO-DIIS coefs: 0.34764 0.65236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 -0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 -0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 -0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 0.00000 -0.00000 2.07194 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 -0.00000 0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 0.00000 2.09151 A76 2.09911 0.00000 -0.00000 0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 0.00000 2.09104 A79 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 -0.00000 0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80053 0.00000 -0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 -0.00000 -0.00000 0.00000 0.00000 -0.72125 D7 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-3.14070 -0.00000 0.00000 -0.00000 0.00000 -3.14070 D26 0.00714 0.00000 -0.00000 0.00000 0.00000 0.00714 D27 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 0.00000 0.00000 1.25047 D32 -2.98445 -0.00000 0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 -0.00000 0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 -0.00000 0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 0.00000 0.00000 1.22853 D36 1.17730 0.00000 0.00000 0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 -0.00000 0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 0.00000 0.00000 -0.88826 D39 1.15919 0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 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0.00000 0.00214 D80 -3.13940 -0.00000 -0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 -0.00000 -0.00000 0.00000 -0.00000 -3.13687 D87 3.13933 0.00000 0.00000 -0.00000 0.00000 3.13933 D88 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00132 D89 -3.05951 -0.00000 -0.00002 -0.00000 -0.00002 -3.05953 D90 0.08264 -0.00000 -0.00002 -0.00000 -0.00002 0.08263 D91 0.08562 -0.00000 -0.00002 -0.00000 -0.00002 0.08561 D92 -3.05541 -0.00000 -0.00002 -0.00000 -0.00002 -3.05543 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.778665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717543 2.571039 2 9 0 -3.569023 -1.119689 1.742122 3 9 0 -7.011746 -1.113247 -1.426506 4 8 0 -0.871374 0.273058 -1.265553 5 7 0 -2.120327 2.042582 0.712807 6 7 0 1.547396 -1.021881 0.237519 7 7 0 -1.811948 2.737048 -0.404614 8 7 0 -3.473008 3.764852 0.721292 9 7 0 8.646047 0.961575 -1.665541 10 6 0 -1.558780 -0.215591 -0.141354 11 6 0 -0.888445 -1.567467 0.263002 12 6 0 -1.430074 0.804264 1.015046 13 6 0 -3.037043 -0.461442 -0.474261 14 6 0 -0.806243 -2.524845 -0.929110 15 6 0 0.476068 -1.387613 0.873749 16 6 0 -3.968786 -0.897414 0.469188 17 6 0 -3.518171 -0.259382 -1.770197 18 6 0 2.649624 -0.972641 1.061989 19 6 0 -5.304879 -1.123487 0.181527 20 6 0 -4.850657 -0.472860 -2.110419 21 6 0 -3.111909 2.667151 1.367494 22 6 0 2.402368 -1.318560 2.368228 23 6 0 -5.723344 -0.901798 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653388 3.757815 -0.355678 26 6 0 5.123530 -0.588507 1.258126 27 6 0 4.012529 -0.142287 -0.838898 28 6 0 6.332670 -0.196622 0.707977 29 6 0 5.216831 0.251320 -1.400569 30 6 0 6.386790 0.227279 -0.628471 31 6 0 7.632060 0.631936 -1.200408 32 1 0 -1.531293 -2.011218 1.029350 33 1 0 -0.370851 1.027311 1.166608 34 1 0 -1.849756 0.411558 1.941046 35 1 0 -0.150374 -2.115445 -1.698751 36 1 0 -1.797041 -2.689003 -1.360397 37 1 0 -0.407153 -3.490126 -0.606766 38 1 0 -1.063169 1.229306 -1.327848 39 1 0 -2.812914 0.067709 -2.525797 40 1 0 -5.990692 -1.460186 0.949706 41 1 0 -5.210851 -0.312632 -3.120346 42 1 0 -3.526571 2.297241 2.294917 43 1 0 3.085496 -1.356983 3.204659 44 1 0 -2.666583 4.519249 -1.123507 45 1 0 5.103912 -0.920248 2.290934 46 1 0 3.102733 -0.125511 -1.428264 47 1 0 7.237937 -0.218803 1.305225 48 1 0 5.257998 0.578720 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081998 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128344 4.803022 7 N 5.937863 4.750811 6.550339 2.774373 1.351300 8 N 7.162867 4.990998 6.397777 4.786301 2.189985 9 N 9.353280 12.851139 15.796472 9.550673 11.078806 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678394 2.967379 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977697 4.400755 5.653842 19 C 6.535790 2.334238 2.345053 4.868300 4.521905 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965191 3.832683 6.107911 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143443 5.873029 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137369 5.196566 6.605737 25 C 7.079827 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722206 12.439755 6.561259 7.726154 27 C 4.975673 8.068265 11.082539 4.920066 6.692784 28 C 6.079266 9.998251 13.545097 7.484228 8.744554 29 C 6.293514 9.431192 12.304503 6.089740 7.842759 30 C 6.767551 10.322415 13.489056 7.286214 8.801443 31 C 8.192395 11.712854 14.749164 8.511253 10.037897 32 H 2.768475 2.335639 6.072310 3.304541 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418391 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951596 6.939521 2.532281 5.194758 36 H 4.783734 3.902343 5.447984 3.104780 5.175962 37 H 3.818119 4.597137 7.066978 3.848513 5.940294 38 H 5.212535 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871828 3.461617 6.134074 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188428 6.698280 44 H 8.013485 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692570 12.674612 7.055255 7.966083 46 H 4.905846 7.453326 10.162594 3.997357 6.046914 47 H 6.778647 10.853241 14.536707 8.521252 9.645824 48 H 7.116989 9.911677 12.426767 6.247242 8.153852 6 7 8 9 10 6 N 0.000000 7 N 5.082034 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682317 12.665971 0.000000 10 C 3.231405 2.975143 4.500262 10.384959 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427776 1.547233 13 C 4.673093 3.425792 4.413726 11.829570 1.535099 14 C 3.026473 5.382755 7.028211 10.101646 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928532 2.577940 17 C 5.502026 3.708721 4.733289 12.225788 2.548383 18 C 1.377346 5.984842 7.748970 6.865691 4.442052 19 C 6.853257 5.239071 5.248139 14.226296 3.868046 20 C 6.837347 4.737830 5.279650 13.580005 3.844457 21 C 6.049374 2.198897 1.323978 12.262048 3.605417 22 C 2.314934 6.472794 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499143 14.499884 4.333219 24 C 2.453921 6.697901 8.592391 5.395662 5.551377 25 C 6.390929 1.323776 1.353399 11.713750 4.126992 26 C 3.744087 7.869235 9.650926 4.833085 6.837461 27 C 2.830060 6.511812 8.586803 4.834392 5.615285 28 C 4.878650 8.728062 10.575669 3.510943 7.937047 29 C 4.215344 7.521602 9.610437 3.512008 6.907426 30 C 5.072482 8.577200 10.561813 2.592093 7.972798 31 C 6.467294 9.708454 11.697463 1.163263 9.290396 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956698 2.732892 4.161228 9.451446 2.160266 34 H 4.061698 3.303249 3.920119 11.111790 2.194169 35 H 2.797757 5.289830 7.174566 9.319130 2.831702 36 H 4.064220 5.509607 6.985308 11.066975 2.767778 37 H 3.259649 6.386862 7.987359 10.143918 3.502204 38 H 3.785930 1.919978 4.054046 9.718776 1.934198 39 H 5.275928 3.553409 4.964693 11.525920 2.708999 40 H 7.584332 6.075595 5.804475 15.064481 4.730885 41 H 7.579722 5.313030 5.865506 13.991200 4.713961 42 H 6.402702 3.228132 2.152452 12.870193 4.015214 43 H 3.358864 7.333000 8.684139 7.746889 5.836770 44 H 7.093245 2.103200 2.150051 11.871244 4.960903 45 H 4.107998 8.274715 9.898358 5.633975 7.127695 46 H 2.448956 5.778944 7.936995 5.653882 4.836730 47 H 5.845270 9.672694 11.442675 3.493067 8.914866 48 H 4.844357 7.665581 9.815198 3.495148 7.235736 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912661 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181650 6.530931 24 C 4.941258 5.570814 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171910 6.704373 8.343396 6.610266 4.731301 27 C 5.221577 5.827091 7.066207 5.376363 4.121959 28 C 7.363540 7.833023 9.447715 7.685359 5.978772 29 C 6.584060 7.093820 8.336216 6.648818 5.507581 30 C 7.546184 8.008584 9.450224 7.707418 6.308817 31 C 8.920648 9.330606 10.749536 9.013536 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149369 5.092273 3.427713 5.616223 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032028 42 H 5.101407 2.874431 3.939330 6.406797 5.623077 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877122 8.609991 6.919057 4.862487 46 H 4.568274 5.232646 6.222525 4.613681 3.713696 47 H 8.303204 8.732999 10.430755 8.661346 6.875693 48 H 7.046914 7.528444 8.586642 6.976532 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774563 4.309844 6.821779 4.537023 4.997878 22 C 6.661481 7.300768 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805584 1.470261 9.271655 9.174083 25 C 4.907325 4.345871 7.246305 5.580870 5.079932 26 C 9.131706 9.162863 2.511223 10.497475 10.528289 27 C 8.122973 7.588970 2.482009 9.424336 8.960028 28 C 10.328026 10.157970 3.780523 11.686264 11.536310 29 C 9.444106 8.757722 3.762024 10.728443 10.118430 30 C 10.474147 9.982416 4.273626 11.797279 11.356345 31 C 11.819734 11.200302 5.702437 13.128429 12.564511 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624088 5.471833 5.749616 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556735 3.846054 4.094835 5.575693 4.996020 36 H 3.357625 3.005541 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577597 38 H 4.024287 2.904978 4.934037 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706031 4.802244 7.096310 4.396609 5.369697 43 H 7.580033 8.340404 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537628 45 H 9.253818 9.553525 2.745284 10.622327 10.893370 46 H 7.362238 6.631079 2.669138 8.618314 7.990144 47 H 11.258335 11.187212 4.656184 12.625505 12.564444 48 H 9.784751 8.841056 4.629541 11.014225 10.168356 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075059 8.853524 0.000000 24 C 7.810690 2.539041 9.808378 0.000000 25 C 2.090242 7.664850 5.632440 7.934559 0.000000 26 C 8.856281 3.028205 11.109428 1.403498 9.054023 27 C 7.969863 3.776492 9.769565 1.403040 7.738136 28 C 9.891220 4.411627 12.214531 2.425657 9.875129 29 C 9.103093 4.958785 11.004295 2.426308 8.679151 30 C 10.008103 5.219717 12.172677 2.803570 9.708961 31 C 11.232502 6.624899 13.443410 4.232401 10.783095 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648764 3.870787 34 H 2.647583 4.610461 5.110172 6.051156 4.137416 35 H 6.406698 4.867426 5.732643 4.897981 6.524118 36 H 6.152938 5.780640 4.320489 6.397099 6.580597 37 H 7.008956 4.632461 5.935245 5.357782 7.592185 38 H 3.678260 5.671203 5.128457 5.624168 3.141221 39 H 4.690865 7.285080 3.373465 7.429853 4.283894 40 H 5.049441 8.513268 2.162547 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847406 5.545498 42 H 1.081154 6.944905 5.170807 8.200657 3.149823 43 H 7.614240 1.080628 9.824748 2.948847 8.471833 44 H 3.135867 8.483307 6.223467 8.496756 1.081442 45 H 9.012319 2.731843 11.352541 2.165178 9.437401 46 H 7.364577 4.040697 8.865430 2.146876 7.025923 47 H 10.744855 5.071702 13.204329 3.408799 10.789365 48 H 9.427017 5.900525 11.158066 3.409678 8.775895 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727779 4.960245 6.829754 6.197963 7.037618 34 H 7.077657 6.511622 8.297134 7.818486 8.630010 35 H 6.236082 4.686412 7.176634 5.873446 7.026263 36 H 7.691752 6.364654 8.751133 7.605360 8.718687 37 H 6.518103 5.549369 7.615834 6.801303 7.744497 38 H 6.947442 5.280440 7.802326 6.356111 7.549509 39 H 8.816792 7.033946 9.704064 8.110280 9.394672 40 H 11.152617 10.246970 12.390330 11.578498 12.591277 41 H 11.227045 9.502881 12.162334 10.583582 11.874604 42 H 9.177511 8.521157 10.292831 9.710277 10.540668 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614946 8.149936 10.323775 8.968846 10.031432 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255476 0.000000 34 H 9.991104 2.608151 1.779345 0.000000 35 H 8.268176 3.059467 4.258616 4.745711 0.000000 36 H 9.998109 2.498180 4.714951 4.529435 1.776223 37 H 9.053881 2.475426 4.853185 4.878072 1.774293 38 H 8.716657 4.034416 2.596617 3.460217 3.486850 39 H 10.543837 4.313184 4.529720 4.582422 3.541085 40 H 13.949171 4.494021 6.149578 4.651186 6.446163 41 H 13.019936 5.800372 6.602956 6.118750 5.556932 42 H 11.811249 4.913818 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667423 5.392695 5.923643 44 H 11.008141 6.969266 4.765359 5.189587 7.119085 45 H 4.581515 6.841619 5.918625 7.088698 6.704745 46 H 4.597874 5.574043 4.486440 6.013971 3.823049 47 H 2.675311 8.954789 7.711398 9.131691 8.198064 48 H 2.675982 8.049684 6.697009 8.348030 6.086845 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815657 5.592482 6.666628 8.346203 9.352681 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005240 6.735932 7.466529 9.319500 11.188417 46 H 5.530270 4.931003 4.381821 6.019700 9.493497 47 H 9.738493 8.532564 8.828275 10.760037 13.291503 48 H 7.848843 7.210300 6.450125 8.087594 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663853 9.210727 2.258238 10.081028 0.000000 46 H 8.486096 7.979943 4.793829 7.412940 4.297529 47 H 13.212372 11.098855 4.705961 11.244882 2.453101 48 H 10.529117 10.123494 6.345218 8.946747 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687986568 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2309 1074. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 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 0.000000764 -0.000002810 -0.000001897 2 9 0.000000384 -0.000002047 -0.000000439 3 9 -0.000000241 0.000001373 0.000000279 4 8 -0.000000219 0.000001297 0.000000552 5 7 -0.000000006 -0.000001050 0.000003086 6 7 0.000000414 -0.000000119 -0.000001607 7 7 0.000000038 0.000000405 0.000003253 8 7 0.000000272 -0.000001169 0.000004916 9 7 -0.000000401 0.000002036 -0.000000559 10 6 -0.000000052 0.000000108 0.000000118 11 6 -0.000000023 -0.000000350 -0.000001641 12 6 0.000000169 -0.000001233 0.000001235 13 6 -0.000000072 0.000000420 0.000000272 14 6 -0.000000143 0.000000968 -0.000002550 15 6 0.000000015 -0.000001068 -0.000001294 16 6 0.000000075 -0.000000662 -0.000000069 17 6 -0.000000363 0.000001850 0.000000481 18 6 0.000000228 -0.000001225 -0.000001154 19 6 0.000000104 -0.000000355 -0.000000090 20 6 -0.000000421 0.000002186 0.000000553 21 6 0.000000064 -0.000001329 0.000003583 22 6 0.000000449 -0.000002570 -0.000001958 23 6 -0.000000210 0.000001059 0.000000283 24 6 0.000000128 -0.000000480 -0.000001273 25 6 -0.000000485 0.000000519 0.000004997 26 6 0.000000221 -0.000001297 -0.000001590 27 6 -0.000000208 0.000000997 -0.000000831 28 6 0.000000101 -0.000000708 -0.000001229 29 6 -0.000000396 0.000001692 -0.000000794 30 6 -0.000000201 0.000000808 -0.000000868 31 6 0.000000033 0.000001610 -0.000000880 32 1 0.000000249 -0.000001216 -0.000001780 33 1 0.000000302 -0.000001316 0.000001318 34 1 0.000000367 -0.000002242 0.000000949 35 1 -0.000000264 0.000001880 -0.000002227 36 1 -0.000000206 0.000001445 -0.000002513 37 1 -0.000000016 0.000000627 -0.000003669 38 1 -0.000000324 0.000001476 0.000001696 39 1 -0.000000492 0.000002710 0.000000728 40 1 0.000000237 -0.000001234 -0.000000320 41 1 -0.000000616 0.000003300 0.000000795 42 1 0.000000456 -0.000002675 0.000003299 43 1 0.000000576 -0.000003491 -0.000002155 44 1 -0.000000306 0.000001096 0.000005654 45 1 0.000000501 -0.000002430 -0.000002006 46 1 -0.000000300 0.000001664 -0.000000686 47 1 0.000000305 -0.000001289 -0.000001618 48 1 -0.000000488 0.000002845 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000056 Search for a local minimum. Step number 51 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 51 DE= 6.37D-12 DEPred=-5.78D-12 R=-1.10D+00 Trust test=-1.10D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00245 0.00285 0.00340 0.00514 Eigenvalues --- 0.00607 0.00977 0.01315 0.01472 0.01491 Eigenvalues --- 0.01798 0.01898 0.01938 0.02052 0.02064 Eigenvalues --- 0.02125 0.02131 0.02160 0.02161 0.02173 Eigenvalues --- 0.02176 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02292 0.02466 Eigenvalues --- 0.02506 0.02677 0.02903 0.03880 0.04786 Eigenvalues --- 0.04869 0.04941 0.05325 0.05596 0.05610 Eigenvalues --- 0.05690 0.05884 0.06173 0.06718 0.07018 Eigenvalues --- 0.07464 0.08146 0.08620 0.09336 0.12409 Eigenvalues --- 0.14624 0.15166 0.15678 0.15963 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16041 0.16099 0.16132 0.16979 0.17405 Eigenvalues --- 0.17927 0.18711 0.20114 0.21796 0.21982 Eigenvalues --- 0.22615 0.22722 0.23369 0.23685 0.24137 Eigenvalues --- 0.24167 0.24613 0.24750 0.24931 0.25015 Eigenvalues --- 0.25086 0.25675 0.25848 0.26306 0.26945 Eigenvalues --- 0.27197 0.28248 0.29347 0.29500 0.30874 Eigenvalues --- 0.32257 0.32820 0.33746 0.34436 0.34472 Eigenvalues --- 0.34525 0.34546 0.34819 0.34979 0.35307 Eigenvalues --- 0.35399 0.35416 0.35444 0.35481 0.35536 Eigenvalues --- 0.35561 0.35615 0.35723 0.35973 0.36086 Eigenvalues --- 0.36353 0.41220 0.41733 0.42349 0.42502 Eigenvalues --- 0.42871 0.44386 0.44781 0.45559 0.46235 Eigenvalues --- 0.46641 0.47144 0.47392 0.47454 0.47664 Eigenvalues --- 0.47895 0.48673 0.49232 0.50182 0.52139 Eigenvalues --- 0.53171 0.54411 0.55816 0.56757 0.61352 Eigenvalues --- 0.64166 0.66856 1.26246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.45945601D-12. 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=T Rises=F RFO-DIIS coefs: 0.55177 0.44823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.872606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717535 2.571040 2 9 0 -3.569021 -1.119689 1.742122 3 9 0 -7.011746 -1.113252 -1.426504 4 8 0 -0.871375 0.273061 -1.265555 5 7 0 -2.120330 2.042583 0.712807 6 7 0 1.547397 -1.021879 0.237519 7 7 0 -1.811952 2.737050 -0.404614 8 7 0 -3.473015 3.764850 0.721292 9 7 0 8.646052 0.961566 -1.665541 10 6 0 -1.558781 -0.215589 -0.141356 11 6 0 -0.888444 -1.567464 0.263001 12 6 0 -1.430075 0.804266 1.015045 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806241 -2.524842 -0.929112 15 6 0 0.476069 -1.387610 0.873749 16 6 0 -3.968786 -0.897415 0.469189 17 6 0 -3.518172 -0.259383 -1.770198 18 6 0 2.649624 -0.972638 1.061990 19 6 0 -5.304878 -1.123489 0.181528 20 6 0 -4.850658 -0.472862 -2.110418 21 6 0 -3.111913 2.667150 1.367494 22 6 0 2.402367 -1.318554 2.368229 23 6 0 -5.723344 -0.901801 -1.122329 24 6 0 3.944636 -0.566127 0.496869 25 6 0 -2.653395 3.757816 -0.355678 26 6 0 5.123532 -0.588513 1.258125 27 6 0 4.012530 -0.142282 -0.838895 28 6 0 6.332673 -0.196632 0.707976 29 6 0 5.216833 0.251322 -1.400567 30 6 0 6.386793 0.227275 -0.628471 31 6 0 7.632065 0.631929 -1.200408 32 1 0 -1.531292 -2.011216 1.029348 33 1 0 -0.370852 1.027314 1.166606 34 1 0 -1.849756 0.411559 1.941046 35 1 0 -0.150372 -2.115441 -1.698753 36 1 0 -1.797038 -2.689001 -1.360398 37 1 0 -0.407149 -3.490122 -0.606768 38 1 0 -1.063172 1.229308 -1.327849 39 1 0 -2.812916 0.067709 -2.525798 40 1 0 -5.990690 -1.460189 0.949708 41 1 0 -5.210853 -0.312636 -3.120345 42 1 0 -3.526574 2.297238 2.294917 43 1 0 3.085494 -1.356974 3.204661 44 1 0 -2.666592 4.519249 -1.123507 45 1 0 5.103915 -0.920259 2.290931 46 1 0 3.102734 -0.125501 -1.428261 47 1 0 7.237940 -0.218818 1.305222 48 1 0 5.258001 0.578727 -2.434050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081994 3.627417 6.201765 2.933430 0.000000 6 N 2.562443 5.333960 8.719877 3.128348 4.803025 7 N 5.937861 4.750810 6.550339 2.774373 1.351300 8 N 7.162863 4.990995 6.397775 4.786301 2.189984 9 N 9.353281 12.851140 15.796476 9.550678 11.078814 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967378 6.386947 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091809 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837972 3.024905 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481339 17 C 6.259746 3.616504 3.612793 2.746579 3.663103 18 C 2.538324 6.257456 9.977698 4.400757 5.653844 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832681 6.107910 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143444 5.873028 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137370 5.196570 6.605741 25 C 7.079825 5.387874 6.623382 4.018331 2.089938 26 C 4.704441 8.722206 12.439757 6.561264 7.726162 27 C 4.975673 8.068264 11.082542 4.920069 6.692786 28 C 6.079266 9.998252 13.545099 7.484233 8.744562 29 C 6.293514 9.431192 12.304506 6.089744 7.842762 30 C 6.767551 10.322415 13.489059 7.286219 8.801450 31 C 8.192396 11.712855 14.749168 8.511258 10.037905 32 H 2.768476 2.335639 6.072308 3.304541 4.108582 33 H 3.280475 3.894756 7.443636 2.595155 2.073012 34 H 3.418386 2.310879 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939522 2.532281 5.194759 36 H 4.783735 3.902345 5.447984 3.104780 5.175962 37 H 3.818122 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323782 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871823 3.461614 6.134072 4.881018 2.132005 43 H 2.447239 6.817470 11.111316 6.188429 6.698278 44 H 8.013483 6.389352 7.120200 4.612277 3.131186 45 H 4.435787 8.692570 12.674613 7.055260 7.966092 46 H 4.905846 7.453325 10.162596 3.997358 6.046913 47 H 6.778647 10.853242 14.536709 8.521258 9.645834 48 H 7.116989 9.911677 12.426770 6.247244 8.153855 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612266 10.682328 12.665984 0.000000 10 C 3.231407 2.975143 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427781 1.547233 13 C 4.673095 3.425792 4.413725 11.829573 1.535099 14 C 3.026472 5.382755 7.028210 10.101644 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558258 16 C 5.522448 4.315645 4.695323 12.928535 2.577940 17 C 5.502028 3.708721 4.733288 12.225793 2.548383 18 C 1.377346 5.984846 7.748973 6.865691 4.442053 19 C 6.853257 5.239070 5.248136 14.226298 3.868046 20 C 6.837349 4.737830 5.279649 13.580010 3.844457 21 C 6.049376 2.198897 1.323978 12.262058 3.605417 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397789 5.390300 5.499142 14.499888 4.333218 24 C 2.453921 6.697907 8.592396 5.395663 5.551379 25 C 6.390933 1.323776 1.353399 11.713764 4.126992 26 C 3.744086 7.869245 9.650937 4.833086 6.837465 27 C 2.830060 6.511816 8.586807 4.834392 5.615286 28 C 4.878650 8.728073 10.575681 3.510944 7.937050 29 C 4.215344 7.521608 9.610443 3.512008 6.907428 30 C 5.072482 8.577209 10.561823 2.592094 7.972801 31 C 6.467294 9.708464 11.697474 1.163263 9.290399 32 H 3.329280 4.968002 6.101486 10.939753 2.143730 33 H 2.956700 2.732892 4.161229 9.451451 2.160266 34 H 4.061699 3.303249 3.920119 11.111793 2.194169 35 H 2.797757 5.289831 7.174566 9.319128 2.831702 36 H 4.064220 5.509607 6.985308 11.066973 2.767778 37 H 3.259647 6.386862 7.987359 10.143914 3.502204 38 H 3.785934 1.919979 4.054046 9.718784 1.934198 39 H 5.275931 3.553411 4.964693 11.525926 2.708999 40 H 7.584332 6.075595 5.804472 15.064483 4.730885 41 H 7.579724 5.313031 5.865505 13.991206 4.713961 42 H 6.402704 3.228132 2.152452 12.870201 4.015213 43 H 3.358863 7.332999 8.684137 7.746890 5.836769 44 H 7.093250 2.103200 2.150051 11.871260 4.960903 45 H 4.107998 8.274726 9.898370 5.633975 7.127699 46 H 2.448957 5.778944 7.936994 5.653883 4.836730 47 H 5.845270 9.672707 11.442690 3.493067 8.914870 48 H 4.844357 7.665585 9.815202 3.495149 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181650 6.530931 24 C 4.941258 5.570817 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704378 8.343398 6.610263 4.731301 27 C 5.221577 5.827092 7.066208 5.376363 4.121959 28 C 7.363540 7.833029 9.447718 7.685356 5.978772 29 C 6.584060 7.093822 8.336218 6.648817 5.507581 30 C 7.546184 8.008588 9.450227 7.707416 6.308817 31 C 8.920648 9.330611 10.749540 9.013534 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630705 5.713423 3.427732 5.394067 7.032029 42 H 5.101406 2.874431 3.939329 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982573 45 H 6.359225 6.877128 8.609994 6.919053 4.862487 46 H 4.568274 5.232644 6.222526 4.613683 3.713696 47 H 8.303204 8.733006 10.430758 8.661342 6.875693 48 H 7.046914 7.528444 8.586645 6.976532 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309844 6.821781 4.537021 4.997878 22 C 6.661479 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271656 9.174085 25 C 4.907324 4.345870 7.246309 5.580868 5.079932 26 C 9.131707 9.162866 2.511223 10.497475 10.528291 27 C 8.122974 7.588973 2.482009 9.424337 8.960031 28 C 10.328028 10.157973 3.780523 11.686265 11.536314 29 C 9.444108 8.757725 3.762024 10.728445 10.118434 30 C 10.474149 9.982420 4.273626 11.797281 11.356349 31 C 11.819736 11.200307 5.702437 13.128432 12.564515 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624090 5.471832 5.749616 34 H 2.893106 4.123967 4.788858 4.170149 5.118786 35 H 4.556736 3.846054 4.094835 5.575694 4.996021 36 H 3.357626 3.005541 5.346651 4.139239 3.846868 37 H 4.534872 4.633541 4.297249 5.496372 5.577597 38 H 4.024287 2.904979 4.934040 5.079955 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706028 4.802244 7.096311 4.396607 5.369696 43 H 7.580031 8.340403 2.220075 8.921445 9.592404 44 H 5.794190 4.896808 7.949803 6.364289 5.537627 45 H 9.253819 9.553528 2.745283 10.622328 10.893372 46 H 7.362239 6.631082 2.669138 8.618314 7.990147 47 H 11.258337 11.187216 4.656184 12.625506 12.564448 48 H 9.784752 8.841060 4.629541 11.014227 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075057 8.853523 0.000000 24 C 7.810695 2.539040 9.808380 0.000000 25 C 2.090242 7.664850 5.632439 7.934566 0.000000 26 C 8.856289 3.028205 11.109430 1.403498 9.054034 27 C 7.969865 3.776491 9.769567 1.403040 7.738141 28 C 9.891229 4.411627 12.214533 2.425657 9.875142 29 C 9.103098 4.958785 11.004298 2.426308 8.679157 30 C 10.008111 5.219717 12.172680 2.803570 9.708972 31 C 11.232511 6.624899 13.443413 4.232401 10.783108 32 H 4.949729 4.212607 4.840849 5.688374 6.038140 33 H 3.200443 3.825930 6.132690 4.648767 3.870787 34 H 2.647583 4.610458 5.110173 6.051156 4.137416 35 H 6.406697 4.867427 5.732644 4.897981 6.524118 36 H 6.152938 5.780640 4.320490 6.397098 6.580597 37 H 7.008956 4.632462 5.935245 5.357779 7.592185 38 H 3.678260 5.671204 5.128457 5.624174 3.141222 39 H 4.690865 7.285081 3.373465 7.429857 4.283895 40 H 5.049439 8.513265 2.162547 9.985746 6.330019 41 H 5.781468 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944903 5.170805 8.200660 3.149823 43 H 7.614237 1.080627 9.824747 2.948847 8.471832 44 H 3.135867 8.483307 6.223466 8.496764 1.081442 45 H 9.012329 2.731844 11.352542 2.165178 9.437414 46 H 7.364576 4.040696 8.865432 2.146876 7.025924 47 H 10.744866 5.071703 13.204331 3.408799 10.789380 48 H 9.427019 5.900525 11.158069 3.409678 8.775900 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520688 8.393764 33 H 5.727785 4.960245 6.829760 6.197964 7.037622 34 H 7.077660 6.511621 8.297138 7.818486 8.630012 35 H 6.236080 4.686412 7.176631 5.873446 7.026261 36 H 7.691749 6.364655 8.751130 7.605360 8.718686 37 H 6.518098 5.549368 7.615828 6.801301 7.744493 38 H 6.947449 5.280444 7.802334 6.356116 7.549515 39 H 8.816796 7.033949 9.704069 8.110285 9.394677 40 H 11.152617 10.246970 12.390331 11.578499 12.591278 41 H 11.227048 9.502885 12.162338 10.583587 11.874609 42 H 9.177518 8.521158 10.292839 9.710280 10.540674 43 H 2.921152 4.322640 4.257229 5.323283 5.301068 44 H 9.614959 8.149941 10.323789 8.968854 10.031444 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354984 3.255477 0.000000 34 H 9.991106 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745710 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053876 2.475426 4.853185 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460216 3.486850 39 H 10.543842 4.313183 4.529720 4.582423 3.541086 40 H 13.949172 4.494019 6.149578 4.651186 6.446163 41 H 13.019942 5.800370 6.602956 6.118750 5.556933 42 H 11.811256 4.913817 3.583906 2.548084 6.842506 43 H 6.635636 5.145360 4.667421 5.392691 5.923644 44 H 11.008155 6.969266 4.765359 5.189588 7.119086 45 H 4.581515 6.841619 5.918633 7.088702 6.704742 46 H 4.597875 5.574043 4.486437 6.013968 3.823051 47 H 2.675311 8.954788 7.711406 9.131696 8.198061 48 H 2.675983 8.049684 6.697009 8.348030 6.086846 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704099 2.417850 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774295 2.499650 4.300041 42 H 6.419907 7.186385 4.509242 5.359049 4.690385 43 H 6.815657 5.592483 6.666628 8.346203 9.352678 44 H 7.264373 8.337993 3.665572 4.669480 7.148533 45 H 8.005236 6.735925 7.466537 9.319504 11.188417 46 H 5.530272 4.931005 4.381822 6.019703 9.493497 47 H 9.738490 8.532558 8.828284 10.760043 13.291504 48 H 7.848844 7.210299 6.450129 8.087598 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663856 9.210736 2.258239 10.081042 0.000000 46 H 8.486100 7.979941 4.793828 7.412941 4.297529 47 H 13.212377 11.098866 4.705962 11.244899 2.453102 48 H 10.529122 10.123496 6.345217 8.946754 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686962049 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3132 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1459. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3043 2005. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 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 0.000000540 -0.000002862 -0.000002006 2 9 0.000000366 -0.000002049 -0.000000441 3 9 -0.000000280 0.000001372 0.000000273 4 8 -0.000000287 0.000001360 0.000000590 5 7 0.000000063 -0.000000833 0.000002790 6 7 -0.000000015 -0.000000268 -0.000001344 7 7 -0.000000175 0.000000348 0.000003540 8 7 0.000000005 -0.000000874 0.000005008 9 7 -0.000000320 0.000002070 -0.000000597 10 6 -0.000000025 0.000000089 0.000000205 11 6 0.000000113 -0.000000333 -0.000001428 12 6 0.000000197 -0.000001151 0.000001288 13 6 -0.000000104 0.000000407 0.000000163 14 6 -0.000000100 0.000000995 -0.000002540 15 6 0.000000217 -0.000000977 -0.000001538 16 6 0.000000153 -0.000000643 -0.000000106 17 6 -0.000000313 0.000001843 0.000000570 18 6 0.000000247 -0.000001111 -0.000001558 19 6 0.000000083 -0.000000367 -0.000000055 20 6 -0.000000406 0.000002193 0.000000538 21 6 0.000000269 -0.000001710 0.000003689 22 6 0.000000493 -0.000002606 -0.000001817 23 6 -0.000000199 0.000001070 0.000000244 24 6 0.000000134 -0.000000465 -0.000001349 25 6 -0.000000109 0.000000274 0.000004747 26 6 0.000000328 -0.000001267 -0.000001590 27 6 -0.000000124 0.000001031 -0.000000921 28 6 0.000000178 -0.000000579 -0.000001554 29 6 -0.000000144 0.000001662 -0.000000593 30 6 -0.000000058 0.000000871 -0.000000976 31 6 -0.000000544 0.000001412 -0.000000605 32 1 0.000000280 -0.000001206 -0.000001830 33 1 0.000000176 -0.000001330 0.000001311 34 1 0.000000395 -0.000002215 0.000000913 35 1 -0.000000292 0.000001846 -0.000002215 36 1 -0.000000193 0.000001441 -0.000002521 37 1 -0.000000031 0.000000643 -0.000003697 38 1 -0.000000281 0.000001415 0.000001655 39 1 -0.000000514 0.000002703 0.000000745 40 1 0.000000224 -0.000001237 -0.000000314 41 1 -0.000000623 0.000003299 0.000000800 42 1 0.000000394 -0.000002661 0.000003365 43 1 0.000000726 -0.000003497 -0.000001990 44 1 -0.000000347 0.000001176 0.000005630 45 1 0.000000475 -0.000002429 -0.000001926 46 1 -0.000000286 0.000001632 -0.000000662 47 1 0.000000237 -0.000001275 -0.000001603 48 1 -0.000000523 0.000002796 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000030 Search for a local minimum. Step number 52 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 52 DE= -4.00D-11 DEPred=-2.87D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00225 0.00251 0.00332 0.00515 Eigenvalues --- 0.00606 0.00977 0.01306 0.01467 0.01495 Eigenvalues --- 0.01798 0.01910 0.01949 0.02054 0.02064 Eigenvalues --- 0.02125 0.02131 0.02159 0.02164 0.02173 Eigenvalues --- 0.02175 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02291 0.02467 Eigenvalues --- 0.02506 0.02674 0.02911 0.03878 0.04758 Eigenvalues --- 0.04886 0.04942 0.05329 0.05596 0.05606 Eigenvalues --- 0.05690 0.05888 0.06174 0.06711 0.07001 Eigenvalues --- 0.07481 0.08202 0.08610 0.09334 0.12449 Eigenvalues --- 0.14602 0.15337 0.15591 0.15963 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16036 0.16098 0.16135 0.16949 0.17327 Eigenvalues --- 0.17973 0.18799 0.19917 0.21832 0.21985 Eigenvalues --- 0.22642 0.22741 0.23358 0.23729 0.24120 Eigenvalues --- 0.24149 0.24612 0.24738 0.24923 0.25013 Eigenvalues --- 0.25093 0.25673 0.25850 0.26306 0.26904 Eigenvalues --- 0.27176 0.28261 0.29179 0.29494 0.31098 Eigenvalues --- 0.32191 0.32868 0.33538 0.34440 0.34479 Eigenvalues --- 0.34514 0.34541 0.34810 0.34960 0.35321 Eigenvalues --- 0.35396 0.35418 0.35443 0.35476 0.35537 Eigenvalues --- 0.35568 0.35615 0.35696 0.35971 0.36128 Eigenvalues --- 0.36288 0.41236 0.41774 0.42348 0.42570 Eigenvalues --- 0.42884 0.44269 0.44806 0.45584 0.46202 Eigenvalues --- 0.46604 0.46835 0.47352 0.47444 0.47602 Eigenvalues --- 0.47887 0.48707 0.49058 0.49982 0.51981 Eigenvalues --- 0.53122 0.54328 0.55849 0.56711 0.61150 Eigenvalues --- 0.63939 0.66855 1.26269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.19787776D-13. 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=T Rises=F RFO-DIIS coefs: 0.62578 0.37422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50195 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 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3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.054653D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717542 2.571038 2 9 0 -3.569021 -1.119687 1.742123 3 9 0 -7.011747 -1.113248 -1.426502 4 8 0 -0.871375 0.273057 -1.265556 5 7 0 -2.120327 2.042582 0.712805 6 7 0 1.547396 -1.021881 0.237519 7 7 0 -1.811948 2.737048 -0.404617 8 7 0 -3.473008 3.764852 0.721290 9 7 0 8.646048 0.961575 -1.665539 10 6 0 -1.558781 -0.215591 -0.141356 11 6 0 -0.888445 -1.567467 0.263001 12 6 0 -1.430073 0.804264 1.015044 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806242 -2.524844 -0.929112 15 6 0 0.476068 -1.387613 0.873748 16 6 0 -3.968786 -0.897414 0.469190 17 6 0 -3.518173 -0.259384 -1.770197 18 6 0 2.649623 -0.972640 1.061990 19 6 0 -5.304879 -1.123487 0.181530 20 6 0 -4.850659 -0.472861 -2.110417 21 6 0 -3.111908 2.667152 1.367492 22 6 0 2.402367 -1.318559 2.368228 23 6 0 -5.723345 -0.901799 -1.122327 24 6 0 3.944635 -0.566128 0.496869 25 6 0 -2.653389 3.757815 -0.355681 26 6 0 5.123530 -0.588511 1.258126 27 6 0 4.012529 -0.142282 -0.838895 28 6 0 6.332671 -0.196627 0.707977 29 6 0 5.216831 0.251325 -1.400566 30 6 0 6.386791 0.227279 -0.628469 31 6 0 7.632061 0.631936 -1.200406 32 1 0 -1.531293 -2.011218 1.029348 33 1 0 -0.370849 1.027312 1.166604 34 1 0 -1.849754 0.411559 1.941045 35 1 0 -0.150372 -2.115444 -1.698753 36 1 0 -1.797040 -2.689002 -1.360399 37 1 0 -0.407152 -3.490125 -0.606768 38 1 0 -1.063171 1.229305 -1.327851 39 1 0 -2.812916 0.067707 -2.525798 40 1 0 -5.990691 -1.460185 0.949710 41 1 0 -5.210854 -0.312635 -3.120344 42 1 0 -3.526569 2.297241 2.294916 43 1 0 3.085494 -1.356981 3.204660 44 1 0 -2.666585 4.519248 -1.123510 45 1 0 5.103913 -0.920257 2.290932 46 1 0 3.102733 -0.125502 -1.428261 47 1 0 7.237938 -0.218812 1.305224 48 1 0 5.257998 0.578729 -2.434049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803022 7 N 5.937863 4.750811 6.550339 2.774373 1.351300 8 N 7.162866 4.990996 6.397777 4.786301 2.189984 9 N 9.353280 12.851138 15.796474 9.550675 11.078805 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091810 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535788 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965190 3.832682 6.107911 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143445 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196569 6.605736 25 C 7.079827 5.387874 6.623383 4.018331 2.089938 26 C 4.704441 8.722205 12.439756 6.561262 7.726156 27 C 4.975673 8.068263 11.082541 4.920067 6.692781 28 C 6.079266 9.998250 13.545098 7.484231 8.744555 29 C 6.293514 9.431191 12.304505 6.089742 7.842756 30 C 6.767551 10.322413 13.489058 7.286216 8.801443 31 C 8.192395 11.712852 14.749167 8.511256 10.037897 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280478 3.894757 7.443637 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951597 6.939523 2.532280 5.194758 36 H 4.783734 3.902346 5.447985 3.104778 5.175962 37 H 3.818119 4.597138 7.066979 3.848513 5.940294 38 H 5.212536 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461616 6.134073 4.881018 2.132005 43 H 2.447239 6.817470 11.111316 6.188430 6.698279 44 H 8.013485 6.389353 7.120201 4.612276 3.131186 45 H 4.435788 8.692569 12.674612 7.055259 7.966087 46 H 4.905846 7.453324 10.162596 3.997356 6.046909 47 H 6.778647 10.853240 14.536708 8.521256 9.645827 48 H 7.116989 9.911675 12.426770 6.247242 8.153848 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682318 12.665972 0.000000 10 C 3.231406 2.975143 4.500261 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427775 1.547233 13 C 4.673094 3.425792 4.413726 11.829571 1.535099 14 C 3.026473 5.382755 7.028211 10.101646 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928532 2.577940 17 C 5.502028 3.708722 4.733289 12.225791 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248137 14.226297 3.868046 20 C 6.837348 4.737830 5.279650 13.580009 3.844457 21 C 6.049373 2.198897 1.323978 12.262047 3.605417 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397789 5.390301 5.499143 14.499887 4.333218 24 C 2.453921 6.697902 8.592391 5.395662 5.551377 25 C 6.390929 1.323776 1.353399 11.713752 4.126992 26 C 3.744087 7.869239 9.650929 4.833086 6.837463 27 C 2.830060 6.511810 8.586800 4.834392 5.615285 28 C 4.878650 8.728066 10.575672 3.510944 7.937048 29 C 4.215344 7.521600 9.610434 3.512008 6.907426 30 C 5.072482 8.577201 10.561814 2.592093 7.972799 31 C 6.467294 9.708455 11.697463 1.163263 9.290396 32 H 3.329280 4.968003 6.101487 10.939753 2.143730 33 H 2.956697 2.732892 4.161228 9.451444 2.160266 34 H 4.061696 3.303249 3.920119 11.111788 2.194169 35 H 2.797757 5.289830 7.174566 9.319129 2.831703 36 H 4.064220 5.509607 6.985308 11.066975 2.767778 37 H 3.259649 6.386862 7.987359 10.143918 3.502204 38 H 3.785932 1.919978 4.054046 9.718778 1.934198 39 H 5.275930 3.553411 4.964693 11.525924 2.708999 40 H 7.584332 6.075595 5.804474 15.064481 4.730885 41 H 7.579724 5.313031 5.865506 13.991205 4.713961 42 H 6.402701 3.228132 2.152452 12.870192 4.015214 43 H 3.358863 7.333000 8.684138 7.746890 5.836770 44 H 7.093246 2.103200 2.150051 11.871247 4.960903 45 H 4.107998 8.274721 9.898364 5.633975 7.127697 46 H 2.448956 5.778939 7.936989 5.653883 4.836729 47 H 5.845270 9.672699 11.442680 3.493067 8.914868 48 H 4.844357 7.665578 9.815193 3.495148 7.235735 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450114 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181651 6.530931 24 C 4.941259 5.570813 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171910 6.704374 8.343397 6.610264 4.731301 27 C 5.221577 5.827088 7.066207 5.376364 4.121959 28 C 7.363540 7.833024 9.447717 7.685358 5.978772 29 C 6.584060 7.093817 8.336217 6.648819 5.507581 30 C 7.546184 8.008583 9.450226 7.707418 6.308817 31 C 8.920648 9.330605 10.749538 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128192 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149368 5.092272 3.427713 5.616225 6.467613 41 H 5.630705 5.713423 3.427732 5.394068 7.032029 42 H 5.101406 2.874431 3.939329 6.406797 5.623075 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877125 8.609993 6.919055 4.862487 46 H 4.568274 5.232641 6.222525 4.613684 3.713696 47 H 8.303204 8.733001 10.430756 8.661344 6.875693 48 H 7.046914 7.528440 8.586643 6.976533 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309844 6.821778 4.537022 4.997879 22 C 6.661479 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174085 25 C 4.907325 4.345871 7.246306 5.580869 5.079933 26 C 9.131706 9.162865 2.511223 10.497474 10.528291 27 C 8.122973 7.588972 2.482009 9.424336 8.960030 28 C 10.328027 10.157972 3.780524 11.686264 11.536313 29 C 9.444106 8.757724 3.762024 10.728444 10.118433 30 C 10.474147 9.982419 4.273626 11.797279 11.356348 31 C 11.819734 11.200305 5.702437 13.128430 12.564514 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624087 5.471833 5.749616 34 H 2.893106 4.123967 4.788856 4.170149 5.118786 35 H 4.556737 3.846055 4.094835 5.575695 4.996022 36 H 3.357628 3.005541 5.346651 4.139241 3.846868 37 H 4.534873 4.633542 4.297250 5.496373 5.577598 38 H 4.024287 2.904979 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802244 7.096308 4.396608 5.369697 43 H 7.580031 8.340404 2.220075 8.921445 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537628 45 H 9.253818 9.553528 2.745284 10.622327 10.893372 46 H 7.362238 6.631081 2.669138 8.618314 7.990146 47 H 11.258336 11.187215 4.656184 12.625505 12.564447 48 H 9.784750 8.841058 4.629541 11.014226 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075058 8.853523 0.000000 24 C 7.810690 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632440 7.934560 0.000000 26 C 8.856283 3.028205 11.109429 1.403498 9.054027 27 C 7.969859 3.776492 9.769567 1.403040 7.738134 28 C 9.891221 4.411627 12.214532 2.425657 9.875133 29 C 9.103090 4.958785 11.004297 2.426308 8.679149 30 C 10.008103 5.219717 12.172678 2.803570 9.708963 31 C 11.232501 6.624899 13.443412 4.232401 10.783097 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200443 3.825930 6.132690 4.648763 3.870787 34 H 2.647583 4.610459 5.110173 6.051153 4.137416 35 H 6.406698 4.867426 5.732645 4.897981 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580597 37 H 7.008956 4.632461 5.935246 5.357782 7.592185 38 H 3.678260 5.671205 5.128457 5.624171 3.141221 39 H 4.690865 7.285081 3.373465 7.429856 4.283895 40 H 5.049440 8.513265 2.162547 9.985745 6.330020 41 H 5.781468 9.439144 2.145188 9.847409 5.545499 42 H 1.081154 6.944903 5.170806 8.200655 3.149823 43 H 7.614238 1.080627 9.824747 2.948847 8.471833 44 H 3.135867 8.483308 6.223467 8.496758 1.081442 45 H 9.012323 2.731844 11.352542 2.165178 9.437408 46 H 7.364571 4.040696 8.865432 2.146876 7.025918 47 H 10.744858 5.071703 13.204330 3.408799 10.789371 48 H 9.427012 5.900525 11.158068 3.409678 8.775891 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727780 4.960240 6.829754 6.197958 7.037616 34 H 7.077656 6.511617 8.297133 7.818482 8.630007 35 H 6.236081 4.686413 7.176632 5.873447 7.026262 36 H 7.691751 6.364655 8.751132 7.605361 8.718687 37 H 6.518101 5.549371 7.615832 6.801305 7.744497 38 H 6.947446 5.280441 7.802330 6.356111 7.549511 39 H 8.816795 7.033949 9.704068 8.110283 9.394675 40 H 11.152617 10.246969 12.390329 11.578498 12.591277 41 H 11.227048 9.502884 12.162338 10.583586 11.874608 42 H 9.177512 8.521153 10.292831 9.710274 10.540666 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614951 8.149934 10.323780 8.968845 10.031434 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354977 3.255477 0.000000 34 H 9.991101 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258614 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596616 3.460217 3.486849 39 H 10.543841 4.313183 4.529720 4.582423 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446165 41 H 13.019940 5.800370 6.602956 6.118750 5.556934 42 H 11.811247 4.913818 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667422 5.392692 5.923643 44 H 11.008144 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841619 5.918628 7.088698 6.704743 46 H 4.597875 5.574043 4.486433 6.013965 3.823052 47 H 2.675311 8.954789 7.711400 9.131691 8.198062 48 H 2.675982 8.049684 6.697004 8.348026 6.086847 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160634 4.704099 2.417850 0.000000 40 H 4.943006 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690387 43 H 6.815657 5.592482 6.666629 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669480 7.148534 45 H 8.005238 6.735928 7.466534 9.319504 11.188416 46 H 5.530272 4.931007 4.381819 6.019702 9.493497 47 H 9.738492 8.532562 8.828280 10.760041 13.291502 48 H 7.848845 7.210303 6.450124 8.087597 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814443 4.166836 9.292445 0.000000 45 H 11.663856 9.210730 2.258239 10.081035 0.000000 46 H 8.486099 7.979936 4.793828 7.412935 4.297529 47 H 13.212376 11.098857 4.705962 11.244889 2.453102 48 H 10.529121 10.123489 6.345217 8.946744 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687923356 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1453 405. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 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 0.000000619 -0.000002810 -0.000001978 2 9 0.000000380 -0.000002054 -0.000000438 3 9 -0.000000264 0.000001358 0.000000267 4 8 -0.000000248 0.000001369 0.000000576 5 7 0.000000072 -0.000000895 0.000002840 6 7 0.000000093 -0.000000260 -0.000001454 7 7 -0.000000101 0.000000389 0.000003500 8 7 0.000000044 -0.000000960 0.000004956 9 7 -0.000000274 0.000002041 -0.000000619 10 6 -0.000000044 0.000000099 0.000000172 11 6 0.000000086 -0.000000347 -0.000001497 12 6 0.000000184 -0.000001174 0.000001269 13 6 -0.000000097 0.000000422 0.000000207 14 6 -0.000000122 0.000000980 -0.000002542 15 6 0.000000147 -0.000001000 -0.000001455 16 6 0.000000146 -0.000000642 -0.000000097 17 6 -0.000000337 0.000001858 0.000000539 18 6 0.000000262 -0.000001163 -0.000001382 19 6 0.000000074 -0.000000381 -0.000000080 20 6 -0.000000404 0.000002196 0.000000541 21 6 0.000000217 -0.000001611 0.000003643 22 6 0.000000458 -0.000002580 -0.000001841 23 6 -0.000000201 0.000001067 0.000000266 24 6 0.000000110 -0.000000464 -0.000001331 25 6 -0.000000224 0.000000341 0.000004833 26 6 0.000000384 -0.000001267 -0.000001565 27 6 -0.000000121 0.000001066 -0.000000964 28 6 0.000000178 -0.000000568 -0.000001663 29 6 -0.000000038 0.000001673 -0.000000546 30 6 0.000000028 0.000000884 -0.000000998 31 6 -0.000000729 0.000001383 -0.000000525 32 1 0.000000268 -0.000001209 -0.000001819 33 1 0.000000216 -0.000001327 0.000001314 34 1 0.000000385 -0.000002231 0.000000925 35 1 -0.000000283 0.000001861 -0.000002219 36 1 -0.000000197 0.000001437 -0.000002520 37 1 -0.000000024 0.000000638 -0.000003691 38 1 -0.000000302 0.000001421 0.000001681 39 1 -0.000000514 0.000002711 0.000000742 40 1 0.000000232 -0.000001244 -0.000000316 41 1 -0.000000621 0.000003301 0.000000800 42 1 0.000000404 -0.000002670 0.000003352 43 1 0.000000679 -0.000003488 -0.000002044 44 1 -0.000000341 0.000001150 0.000005646 45 1 0.000000469 -0.000002437 -0.000001935 46 1 -0.000000315 0.000001643 -0.000000667 47 1 0.000000212 -0.000001297 -0.000001603 48 1 -0.000000544 0.000002793 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000049 Search for a local minimum. Step number 53 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 53 Trust test= 0.00D+00 RLast= 9.18D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00193 0.00238 0.00337 0.00514 Eigenvalues --- 0.00606 0.00978 0.01323 0.01471 0.01490 Eigenvalues --- 0.01800 0.01908 0.01934 0.02054 0.02063 Eigenvalues --- 0.02125 0.02131 0.02157 0.02162 0.02173 Eigenvalues --- 0.02179 0.02189 0.02203 0.02208 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02294 0.02466 Eigenvalues --- 0.02506 0.02690 0.02904 0.03886 0.04803 Eigenvalues --- 0.04879 0.04938 0.05329 0.05597 0.05621 Eigenvalues --- 0.05690 0.05893 0.06178 0.06715 0.07019 Eigenvalues --- 0.07486 0.08176 0.08627 0.09338 0.12437 Eigenvalues --- 0.14645 0.15302 0.15746 0.15966 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16009 0.16013 Eigenvalues --- 0.16037 0.16115 0.16136 0.17047 0.17389 Eigenvalues --- 0.17921 0.18739 0.20138 0.21958 0.22056 Eigenvalues --- 0.22665 0.22803 0.23409 0.23701 0.24159 Eigenvalues --- 0.24188 0.24633 0.24746 0.24932 0.25014 Eigenvalues --- 0.25089 0.25699 0.25856 0.26349 0.26959 Eigenvalues --- 0.27219 0.28407 0.29359 0.29522 0.31057 Eigenvalues --- 0.32259 0.32910 0.33756 0.34438 0.34483 Eigenvalues --- 0.34520 0.34549 0.34817 0.35018 0.35368 Eigenvalues --- 0.35397 0.35420 0.35450 0.35475 0.35537 Eigenvalues --- 0.35564 0.35614 0.35768 0.36002 0.36117 Eigenvalues --- 0.36324 0.41370 0.41883 0.42351 0.42680 Eigenvalues --- 0.42891 0.44525 0.44858 0.45598 0.46193 Eigenvalues --- 0.46625 0.47154 0.47345 0.47463 0.47606 Eigenvalues --- 0.47916 0.48707 0.49270 0.50288 0.52054 Eigenvalues --- 0.53196 0.54428 0.55882 0.56824 0.61422 Eigenvalues --- 0.64154 0.66910 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.68483855D-12. 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=T Rises=F RFO-DIIS coefs: 0.49654 0.50346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50195 -0.00000 -0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 -0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 -0.00000 0.00000 -0.00000 2.12135 A53 2.09501 0.00000 -0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 -0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 -0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 -0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07194 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 -0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 -0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 0.00000 0.00000 3.13422 D5 -2.80053 -0.00000 -0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 0.00000 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0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.151848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717494 2.571048 2 9 0 -3.569028 -1.119706 1.742111 3 9 0 -7.011732 -1.113271 -1.426537 4 8 0 -0.871373 0.273086 -1.265537 5 7 0 -2.120356 2.042585 0.712829 6 7 0 1.547403 -1.021870 0.237519 7 7 0 -1.811976 2.737063 -0.404584 8 7 0 -3.473058 3.764837 0.721316 9 7 0 8.646072 0.961497 -1.665569 10 6 0 -1.558783 -0.215576 -0.141346 11 6 0 -0.888439 -1.567450 0.263005 12 6 0 -1.430092 0.804271 1.015062 13 6 0 -3.037041 -0.461437 -0.474263 14 6 0 -0.806230 -2.524822 -0.929112 15 6 0 0.476073 -1.387590 0.873752 16 6 0 -3.968786 -0.897425 0.469177 17 6 0 -3.518163 -0.259371 -1.770201 18 6 0 2.649630 -0.972621 1.061991 19 6 0 -5.304875 -1.123508 0.181507 20 6 0 -4.850645 -0.472858 -2.110431 21 6 0 -3.111951 2.667136 1.367512 22 6 0 2.402370 -1.318518 2.368235 23 6 0 -5.723334 -0.901812 -1.122352 24 6 0 3.944644 -0.566125 0.496865 25 6 0 -2.653430 3.757820 -0.355648 26 6 0 5.123537 -0.588492 1.258127 27 6 0 4.012544 -0.142317 -0.838911 28 6 0 6.332681 -0.196628 0.707971 29 6 0 5.216850 0.251270 -1.400588 30 6 0 6.386807 0.227242 -0.628486 31 6 0 7.632081 0.631876 -1.200430 32 1 0 -1.531284 -2.011208 1.029350 33 1 0 -0.370871 1.027328 1.166631 34 1 0 -1.849774 0.411555 1.941058 35 1 0 -0.150366 -2.115413 -1.698753 36 1 0 -1.797028 -2.688987 -1.360397 37 1 0 -0.407130 -3.490101 -0.606773 38 1 0 -1.063177 1.229333 -1.327827 39 1 0 -2.812905 0.067733 -2.525794 40 1 0 -5.990689 -1.460219 0.949679 41 1 0 -5.210835 -0.312626 -3.120360 42 1 0 -3.526616 2.297213 2.294930 43 1 0 3.085496 -1.356931 3.204667 44 1 0 -2.666628 4.519259 -1.123470 45 1 0 5.103915 -0.920208 2.290942 46 1 0 3.102751 -0.125550 -1.428280 47 1 0 7.237946 -0.218799 1.305222 48 1 0 5.258023 0.578646 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751025 4.678952 0.000000 4 O 4.616123 4.273542 6.296977 0.000000 5 N 5.081976 3.627417 6.201764 2.933430 0.000000 6 N 2.562443 5.333971 8.719876 3.128349 4.803047 7 N 5.937840 4.750810 6.550338 2.774375 1.351300 8 N 7.162844 4.990991 6.397767 4.786301 2.189984 9 N 9.353280 12.851161 15.796475 9.550690 11.078876 10 C 3.865281 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094154 6.368324 2.392552 3.840874 12 C 3.678373 2.967379 6.386947 2.407375 1.449562 13 C 5.018813 2.372476 4.138827 2.419867 2.918840 14 C 3.914433 4.091801 6.383429 2.818815 5.028329 15 C 1.750525 4.145920 7.837973 3.024899 4.305048 16 C 5.229851 1.352618 3.591635 3.738087 3.481338 17 C 6.259743 3.616504 3.612793 2.746579 3.663100 18 C 2.538324 6.257468 9.977699 4.400754 5.653861 19 C 6.535792 2.334238 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135806 4.663982 21 C 5.965170 3.832677 6.107904 4.205307 1.342362 22 C 1.712523 6.007425 10.152229 5.143432 5.873026 23 C 7.496826 3.590774 1.340602 4.994238 5.001881 24 C 3.979658 7.636253 11.137371 5.196572 6.605773 25 C 7.079804 5.387872 6.623377 4.018332 2.089938 26 C 4.704441 8.722220 12.439758 6.561260 7.726182 27 C 4.975674 8.068284 11.082542 4.920083 6.692843 28 C 6.079266 9.998268 13.545100 7.484234 8.744594 29 C 6.293515 9.431214 12.304506 6.089760 7.842826 30 C 6.767551 10.322435 13.489059 7.286228 8.801501 31 C 8.192396 11.712875 14.749168 8.511269 10.037962 32 H 2.768478 2.335639 6.072314 3.304541 4.108580 33 H 3.280452 3.894758 7.443637 2.595154 2.073012 34 H 3.418373 2.310881 6.349142 3.355398 2.059616 35 H 4.381673 4.951589 6.939506 2.532283 5.194760 36 H 4.783742 3.902331 5.447973 3.104789 5.175962 37 H 3.818137 4.597132 7.066973 3.848515 5.940294 38 H 5.212517 4.606711 6.393969 0.977280 2.437884 39 H 6.469514 4.494079 4.498143 2.323782 3.855949 40 H 6.937102 2.570669 2.609465 5.841141 5.225439 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871809 3.461609 6.134065 4.881017 2.132005 43 H 2.447238 6.817480 11.111321 6.188416 6.698273 44 H 8.013462 6.389351 7.120195 4.612278 3.131186 45 H 4.435788 8.692581 12.674614 7.055251 7.966095 46 H 4.905846 7.453346 10.162597 3.997381 6.046983 47 H 6.778647 10.853257 14.536709 8.521256 9.645859 48 H 7.116989 9.911700 12.426770 6.247267 8.153933 6 7 8 9 10 6 N 0.000000 7 N 5.082057 0.000000 8 N 6.953536 2.254588 0.000000 9 N 7.612265 10.682391 12.666067 0.000000 10 C 3.231415 2.975144 4.500259 10.384980 0.000000 11 C 2.496324 4.452800 5.943366 10.050963 1.562185 12 C 3.578386 2.428357 3.609010 10.427827 1.547233 13 C 4.673098 3.425791 4.413719 11.829584 1.535099 14 C 3.026464 5.382758 7.028207 10.101623 2.553336 15 C 1.298573 4.886929 6.493565 8.872160 2.558257 16 C 5.522454 4.315645 4.695318 12.928548 2.577940 17 C 5.502028 3.708720 4.733281 12.225795 2.548383 18 C 1.377346 5.984858 7.748993 6.865691 4.442057 19 C 6.853261 5.239070 5.248129 14.226308 3.868046 20 C 6.837347 4.737828 5.279640 13.580009 3.844457 21 C 6.049400 2.198897 1.323977 12.262132 3.605415 22 C 2.314934 6.472788 7.941883 7.775207 4.817179 23 C 7.397789 5.390299 5.499134 14.499891 4.333218 24 C 2.453921 6.697936 8.592434 5.395662 5.551388 25 C 6.390953 1.323776 1.353399 11.713840 4.126991 26 C 3.744087 7.869261 9.650963 4.833085 6.837469 27 C 2.830059 6.511874 8.586874 4.834392 5.615305 28 C 4.878650 8.728101 10.575722 3.510943 7.937058 29 C 4.215343 7.521674 9.610522 3.512008 6.907448 30 C 5.072482 8.577259 10.561889 2.592093 7.972816 31 C 6.467293 9.708522 11.697550 1.163263 9.290415 32 H 3.329279 4.968001 6.101482 10.939750 2.143730 33 H 2.956728 2.732892 4.161230 9.451505 2.160266 34 H 4.061720 3.303249 3.920118 11.111839 2.194169 35 H 2.797750 5.289834 7.174564 9.319109 2.831701 36 H 4.064214 5.509612 6.985303 11.066955 2.767780 37 H 3.259631 6.386865 7.987356 10.143877 3.502204 38 H 3.785942 1.919981 4.054047 9.718813 1.934198 39 H 5.275928 3.553409 4.964686 11.525925 2.708999 40 H 7.584337 6.075595 5.804466 15.064495 4.730884 41 H 7.579720 5.313029 5.865496 13.991199 4.713960 42 H 6.402728 3.228132 2.152452 12.870276 4.015211 43 H 3.358863 7.332988 8.684134 7.746891 5.836764 44 H 7.093269 2.103200 2.150050 11.871340 4.960903 45 H 4.107999 8.274723 9.898376 5.633974 7.127698 46 H 2.448956 5.779018 7.937074 5.653882 4.836755 47 H 5.845270 9.672727 11.442723 3.493067 8.914875 48 H 4.844356 7.665670 9.815300 3.495148 7.235762 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072614 0.000000 15 C 1.505741 2.908210 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821700 4.490069 17 C 3.572176 3.639927 1.397055 3.632393 4.921107 18 C 3.675613 4.450132 5.912665 4.279812 2.220806 19 C 4.439441 4.407391 2.451824 4.840967 5.828234 20 C 4.746621 4.806241 2.442609 4.686509 6.173817 21 C 4.908733 2.534391 3.631215 6.127582 5.436775 22 C 3.914510 4.585311 6.196901 4.756341 2.439030 23 C 5.073312 5.090304 2.798235 5.181642 6.530931 24 C 4.941258 5.570844 7.049679 5.332983 3.584387 25 C 5.644149 3.478340 4.238320 6.573628 6.146581 26 C 6.171910 6.704395 8.343401 6.610259 4.731302 27 C 5.221576 5.827137 7.066219 5.376342 4.121959 28 C 7.363540 7.833054 9.447724 7.685348 5.978773 29 C 6.584059 7.093871 8.336231 6.648795 5.507581 30 C 7.546183 8.008628 9.450237 7.707400 6.308817 31 C 8.920647 9.330654 10.749550 9.013515 7.719386 32 H 1.094284 2.817333 2.632480 2.150599 2.107746 33 H 2.795942 1.093012 3.466615 4.147221 2.575834 34 H 2.767036 1.089875 2.829398 4.236646 3.128199 35 H 2.166450 4.186531 3.545124 1.090927 2.745894 36 H 2.172283 4.240319 2.699045 1.092994 3.442680 37 H 2.164430 4.703023 4.013326 1.093136 2.718926 38 H 3.222309 2.409239 2.735582 3.784002 3.750270 39 H 3.762285 3.871992 2.130501 3.646570 4.948965 40 H 5.149367 5.092273 3.427713 5.616213 6.467616 41 H 5.630705 5.713422 3.427732 5.394063 7.032027 42 H 5.101403 2.874430 3.939323 6.406790 5.623081 43 H 4.948722 5.464037 7.198743 5.796346 3.499027 44 H 6.490939 4.461331 5.036468 7.288205 6.982573 45 H 6.359226 6.877132 8.609994 6.919057 4.862488 46 H 4.568273 5.232700 6.222540 4.613654 3.713695 47 H 8.303204 8.733025 10.430762 8.661337 6.875693 48 H 7.046913 7.528503 8.586660 6.976503 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645338 6.824347 0.000000 19 C 1.385280 2.783565 8.004509 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774556 4.309837 6.821802 4.537015 4.997871 22 C 6.661484 7.300764 1.373701 8.013828 8.566203 23 C 2.368844 2.386466 8.653490 1.387193 1.386322 24 C 7.920411 7.805586 1.470261 9.271663 9.174084 25 C 4.907321 4.345865 7.246324 5.580865 5.079926 26 C 9.131715 9.162864 2.511223 10.497482 10.528289 27 C 8.122987 7.588976 2.482009 9.424346 8.960031 28 C 10.328037 10.157972 3.780524 11.686273 11.536311 29 C 9.444122 8.757729 3.762024 10.728454 10.118434 30 C 10.474161 9.982422 4.273626 11.797290 11.356348 31 C 11.819749 11.200309 5.702437 13.128441 12.564514 32 H 2.737832 3.854103 4.308105 3.968229 4.821090 33 H 4.139578 4.492886 3.624110 5.471833 5.749615 34 H 2.893108 4.123967 4.788877 4.170151 5.118787 35 H 4.556726 3.846044 4.094833 5.575681 4.996008 36 H 3.357614 3.005542 5.346648 4.139225 3.846864 37 H 4.534868 4.633541 4.297239 5.496367 5.577595 38 H 4.024287 2.904977 4.934042 5.079955 4.225498 39 H 3.352229 1.084116 6.617690 3.867615 2.148756 40 H 2.153070 3.866932 8.654795 1.083423 3.411577 41 H 3.843104 2.165849 8.928301 3.401278 1.084143 42 H 3.706022 4.802237 7.096334 4.396600 5.369688 43 H 7.580036 8.340399 2.220075 8.921452 9.592403 44 H 5.794187 4.896803 7.949817 6.364285 5.537622 45 H 9.253824 9.553524 2.745284 10.622333 10.893369 46 H 7.362253 6.631087 2.669138 8.618324 7.990148 47 H 11.258345 11.187214 4.656184 12.625513 12.564444 48 H 9.784768 8.841066 4.629541 11.014237 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075051 8.853525 0.000000 24 C 7.810732 2.539041 9.808382 0.000000 25 C 2.090242 7.664846 5.632434 7.934599 0.000000 26 C 8.856316 3.028205 11.109431 1.403498 9.054055 27 C 7.969928 3.776492 9.769570 1.403040 7.738205 28 C 9.891269 4.411627 12.214535 2.425657 9.875177 29 C 9.103170 4.958786 11.004301 2.426308 8.679234 30 C 10.008171 5.219717 12.172682 2.803570 9.709032 31 C 11.232579 6.624899 13.443415 4.232400 10.783178 32 H 4.949724 4.212608 4.840854 5.688373 6.038138 33 H 3.200444 3.825926 6.132690 4.648801 3.870787 34 H 2.647582 4.610463 5.110174 6.051185 4.137415 35 H 6.406695 4.867432 5.732629 4.897973 6.524118 36 H 6.152932 5.780642 4.320479 6.397090 6.580598 37 H 7.008953 4.632465 5.935240 5.357760 7.592185 38 H 3.678261 5.671194 5.128456 5.624184 3.141223 39 H 4.690859 7.285074 3.373465 7.429853 4.283889 40 H 5.049434 8.513274 2.162547 9.985755 6.330016 41 H 5.781461 9.439141 2.145188 9.847404 5.545492 42 H 1.081154 6.944909 5.170797 8.200699 3.149823 43 H 7.614237 1.080627 9.824750 2.948848 8.471823 44 H 3.135867 8.483301 6.223461 8.496796 1.081442 45 H 9.012337 2.731844 11.352543 2.165178 9.437414 46 H 7.364650 4.040697 8.865436 2.146876 7.026003 47 H 10.744899 5.071703 13.204332 3.408799 10.789407 48 H 9.427107 5.900526 11.158072 3.409678 8.775996 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403108 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809045 6.141432 8.077000 7.520686 8.393762 33 H 5.727806 4.960302 6.829791 6.198024 7.037670 34 H 7.077680 6.511665 8.297166 7.818534 8.630052 35 H 6.236078 4.686391 7.176625 5.873423 7.026246 36 H 7.691746 6.364637 8.751123 7.605341 8.718672 37 H 6.518087 5.549331 7.615811 6.801261 7.744462 38 H 6.947451 5.280475 7.802343 6.356150 7.549539 39 H 8.816790 7.033950 9.704064 8.110286 9.394675 40 H 11.152626 10.246980 12.390340 11.578510 12.591289 41 H 11.227042 9.502880 12.162332 10.583582 11.874602 42 H 9.177548 8.521220 10.292881 9.710352 10.540735 43 H 2.921152 4.322642 4.257230 5.323285 5.301069 44 H 9.614977 8.150007 10.323823 8.968932 10.031506 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084760 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355035 3.255473 0.000000 34 H 9.991150 2.608147 1.779345 0.000000 35 H 8.268156 3.059467 4.258623 4.745712 0.000000 36 H 9.998091 2.498179 4.714954 4.529432 1.776223 37 H 9.053842 2.475428 4.853188 4.878071 1.774293 38 H 8.716691 4.034416 2.596616 3.460217 3.486852 39 H 10.543841 4.313189 4.529719 4.582423 3.541078 40 H 13.949183 4.494022 6.149579 4.651188 6.446150 41 H 13.019935 5.800377 6.602955 6.118751 5.556919 42 H 11.811325 4.913810 3.583907 2.548083 6.842502 43 H 6.635637 5.145361 4.667414 5.392693 5.923650 44 H 11.008228 6.969264 4.765359 5.189587 7.119087 45 H 4.581514 6.841620 5.918636 7.088710 6.704748 46 H 4.597874 5.574041 4.486507 6.014019 3.823019 47 H 2.675310 8.954788 7.711428 9.131719 8.198058 48 H 2.675982 8.049681 6.697080 8.348085 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986581 4.819063 0.000000 39 H 3.160642 4.704101 2.417847 0.000000 40 H 4.942987 6.141587 6.058143 4.950946 0.000000 41 H 4.516485 6.284110 4.774293 2.499650 4.300041 42 H 6.419897 7.186380 4.509241 5.359043 4.690379 43 H 6.815660 5.592488 6.666615 8.346196 9.352688 44 H 7.264376 8.337994 3.665573 4.669475 7.148530 45 H 8.005240 6.735928 7.466528 9.319496 11.188425 46 H 5.530248 4.930957 4.381867 6.019707 9.493508 47 H 9.738485 8.532545 8.828288 10.760036 13.291513 48 H 7.848818 7.210250 6.450175 8.087602 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.484543 7.609232 0.000000 44 H 5.814436 4.166836 9.292433 0.000000 45 H 11.663850 9.210748 2.258238 10.081039 0.000000 46 H 8.486096 7.980011 4.793830 7.413022 4.297529 47 H 13.212369 11.098902 4.705962 11.244924 2.453101 48 H 10.529117 10.123580 6.345219 8.946855 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739915 0.0624898 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1680544885 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3182 2902. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2309 1074. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 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 0.000000344 -0.000002900 -0.000002064 2 9 0.000000392 -0.000002042 -0.000000441 3 9 -0.000000239 0.000001377 0.000000304 4 8 -0.000000328 0.000001375 0.000000567 5 7 0.000000180 -0.000000806 0.000002586 6 7 -0.000000073 -0.000000297 -0.000001146 7 7 -0.000000295 0.000000376 0.000003608 8 7 -0.000000103 -0.000000675 0.000004984 9 7 -0.000000351 0.000002093 -0.000000579 10 6 0.000000066 0.000000064 0.000000208 11 6 0.000000162 -0.000000283 -0.000001290 12 6 0.000000175 -0.000001132 0.000001315 13 6 -0.000000076 0.000000447 0.000000089 14 6 -0.000000077 0.000000976 -0.000002544 15 6 0.000000413 -0.000000985 -0.000001616 16 6 0.000000041 -0.000000685 -0.000000017 17 6 -0.000000345 0.000001831 0.000000522 18 6 0.000000140 -0.000001049 -0.000001947 19 6 0.000000125 -0.000000356 -0.000000022 20 6 -0.000000461 0.000002169 0.000000586 21 6 0.000000296 -0.000001838 0.000003831 22 6 0.000000657 -0.000002620 -0.000001735 23 6 -0.000000191 0.000001104 0.000000130 24 6 0.000000141 -0.000000452 -0.000001360 25 6 0.000000049 0.000000132 0.000004679 26 6 0.000000199 -0.000001330 -0.000001550 27 6 -0.000000203 0.000000998 -0.000000834 28 6 0.000000188 -0.000000692 -0.000001228 29 6 -0.000000466 0.000001652 -0.000000726 30 6 -0.000000171 0.000000862 -0.000000980 31 6 -0.000000105 0.000001527 -0.000000803 32 1 0.000000258 -0.000001191 -0.000001874 33 1 0.000000136 -0.000001325 0.000001312 34 1 0.000000397 -0.000002228 0.000000924 35 1 -0.000000296 0.000001843 -0.000002208 36 1 -0.000000198 0.000001441 -0.000002527 37 1 -0.000000050 0.000000665 -0.000003696 38 1 -0.000000259 0.000001380 0.000001686 39 1 -0.000000510 0.000002686 0.000000756 40 1 0.000000210 -0.000001233 -0.000000321 41 1 -0.000000614 0.000003299 0.000000808 42 1 0.000000370 -0.000002657 0.000003400 43 1 0.000000773 -0.000003493 -0.000001918 44 1 -0.000000361 0.000001181 0.000005637 45 1 0.000000481 -0.000002424 -0.000001952 46 1 -0.000000231 0.000001648 -0.000000634 47 1 0.000000307 -0.000001271 -0.000001587 48 1 -0.000000497 0.000002837 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000053 Search for a local minimum. Step number 54 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 54 DE= -3.64D-11 DEPred=-1.15D-11 R= 3.16D+00 Trust test= 3.16D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00238 0.00274 0.00336 0.00516 Eigenvalues --- 0.00602 0.00976 0.01303 0.01467 0.01494 Eigenvalues --- 0.01803 0.01911 0.01942 0.02055 0.02067 Eigenvalues --- 0.02125 0.02131 0.02159 0.02164 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02469 Eigenvalues --- 0.02506 0.02696 0.02907 0.03873 0.04758 Eigenvalues --- 0.04874 0.04929 0.05329 0.05595 0.05604 Eigenvalues --- 0.05690 0.05896 0.06183 0.06714 0.07005 Eigenvalues --- 0.07501 0.08191 0.08604 0.09336 0.12393 Eigenvalues --- 0.14582 0.15111 0.15632 0.15965 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16033 0.16102 0.16129 0.17032 0.17343 Eigenvalues --- 0.17939 0.18750 0.19970 0.21709 0.21980 Eigenvalues --- 0.22572 0.22699 0.23379 0.23668 0.24136 Eigenvalues --- 0.24164 0.24609 0.24743 0.24929 0.25015 Eigenvalues --- 0.25091 0.25695 0.25855 0.26209 0.26927 Eigenvalues --- 0.27205 0.28263 0.29306 0.29506 0.31017 Eigenvalues --- 0.32157 0.32901 0.33696 0.34440 0.34491 Eigenvalues --- 0.34516 0.34545 0.34816 0.34960 0.35334 Eigenvalues --- 0.35395 0.35406 0.35430 0.35481 0.35541 Eigenvalues --- 0.35561 0.35615 0.35680 0.35989 0.36120 Eigenvalues --- 0.36313 0.41360 0.41966 0.42327 0.42437 Eigenvalues --- 0.42908 0.44085 0.44779 0.45581 0.46209 Eigenvalues --- 0.46616 0.46937 0.47325 0.47466 0.47590 Eigenvalues --- 0.47878 0.48722 0.49142 0.49961 0.51860 Eigenvalues --- 0.53090 0.54292 0.55784 0.56723 0.61282 Eigenvalues --- 0.63934 0.66905 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.60188671D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.25351169D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004818 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 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2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07194 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 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D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.255072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717542 2.571043 2 9 0 -3.569023 -1.119681 1.742126 3 9 0 -7.011747 -1.113249 -1.426501 4 8 0 -0.871374 0.273048 -1.265556 5 7 0 -2.120322 2.042583 0.712797 6 7 0 1.547394 -1.021884 0.237521 7 7 0 -1.811940 2.737044 -0.404627 8 7 0 -3.473000 3.764856 0.721273 9 7 0 8.646041 0.961593 -1.665535 10 6 0 -1.558780 -0.215595 -0.141355 11 6 0 -0.888447 -1.567470 0.263008 12 6 0 -1.430071 0.804265 1.015041 13 6 0 -3.037043 -0.461445 -0.474260 14 6 0 -0.806246 -2.524852 -0.929101 15 6 0 0.476067 -1.387615 0.873753 16 6 0 -3.968787 -0.897412 0.469192 17 6 0 -3.518171 -0.259390 -1.770197 18 6 0 2.649623 -0.972643 1.061991 19 6 0 -5.304880 -1.123484 0.181532 20 6 0 -4.850657 -0.472867 -2.110417 21 6 0 -3.111903 2.667157 1.367480 22 6 0 2.402368 -1.318560 2.368230 23 6 0 -5.723345 -0.901800 -1.122326 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653379 3.757813 -0.355696 26 6 0 5.123535 -0.588545 1.258115 27 6 0 4.012518 -0.142246 -0.838884 28 6 0 6.332674 -0.196656 0.707966 29 6 0 5.216819 0.251366 -1.400554 30 6 0 6.386786 0.227288 -0.628468 31 6 0 7.632055 0.631950 -1.200404 32 1 0 -1.531295 -2.011217 1.029356 33 1 0 -0.370847 1.027311 1.166602 34 1 0 -1.849753 0.411564 1.941044 35 1 0 -0.150376 -2.115455 -1.698744 36 1 0 -1.797044 -2.689011 -1.360387 37 1 0 -0.407156 -3.490132 -0.606754 38 1 0 -1.063166 1.229297 -1.327853 39 1 0 -2.812914 0.067697 -2.525798 40 1 0 -5.990693 -1.460178 0.949713 41 1 0 -5.210851 -0.312644 -3.120345 42 1 0 -3.526567 2.297251 2.294905 43 1 0 3.085496 -1.356977 3.204662 44 1 0 -2.666572 4.519243 -1.123528 45 1 0 5.103923 -0.920323 2.290911 46 1 0 3.102718 -0.125441 -1.428241 47 1 0 7.237946 -0.218867 1.305205 48 1 0 5.257981 0.578799 -2.434028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616139 4.273542 6.296976 0.000000 5 N 5.082001 3.627420 6.201767 2.933429 0.000000 6 N 2.562443 5.333960 8.719875 3.128343 4.803019 7 N 5.937865 4.750812 6.550341 2.774372 1.351300 8 N 7.162870 4.990999 6.397779 4.786300 2.189985 9 N 9.353279 12.851135 15.796469 9.550668 11.078789 10 C 3.865293 2.899302 5.673820 1.405392 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840873 12 C 3.678397 2.967379 6.386947 2.407376 1.449562 13 C 5.018819 2.372476 4.138827 2.419866 2.918842 14 C 3.914421 4.091809 6.383438 2.818810 5.028329 15 C 1.750525 4.145916 7.837972 3.024904 4.305044 16 C 5.229853 1.352618 3.591635 3.738087 3.481341 17 C 6.259748 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257456 9.977697 4.400754 5.653839 19 C 6.535791 2.334238 2.345053 4.868300 4.521906 20 C 7.404428 4.111331 2.355449 4.135804 4.663985 21 C 5.965195 3.832684 6.107912 4.205307 1.342362 22 C 1.712523 6.007419 10.152227 5.143443 5.873029 23 C 7.496826 3.590774 1.340602 4.994237 5.001884 24 C 3.979658 7.636237 11.137367 5.196564 6.605730 25 C 7.079830 5.387877 6.623386 4.018330 2.089938 26 C 4.704441 8.722209 12.439757 6.561264 7.726168 27 C 4.975673 8.068257 11.082535 4.920053 6.692752 28 C 6.079266 9.998253 13.545098 7.484231 8.744561 29 C 6.293514 9.431184 12.304498 6.089728 7.842726 30 C 6.767550 10.322411 13.489054 7.286210 8.801430 31 C 8.192394 11.712850 14.749162 8.511249 10.037882 32 H 2.768476 2.335640 6.072309 3.304540 4.108583 33 H 3.280480 3.894757 7.443637 2.595155 2.073012 34 H 3.418394 2.310881 6.349141 3.355398 2.059617 35 H 4.381661 4.951596 6.939521 2.532279 5.194757 36 H 4.783733 3.902345 5.447984 3.104779 5.175962 37 H 3.818117 4.597138 7.066979 3.848512 5.940294 38 H 5.212536 4.606712 6.393972 0.977280 2.437882 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937100 2.570670 2.609464 5.841141 5.225442 41 H 8.360014 5.195241 2.598711 4.755454 5.458154 42 H 5.871833 3.461617 6.134073 4.881017 2.132005 43 H 2.447239 6.817473 11.111318 6.188428 6.698278 44 H 8.013488 6.389356 7.120204 4.612275 3.131186 45 H 4.435786 8.692578 12.674614 7.055265 7.966114 46 H 4.905846 7.453313 10.162587 3.997332 6.046860 47 H 6.778646 10.853247 14.536709 8.521260 9.645843 48 H 7.116988 9.911665 12.426760 6.247223 8.153804 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682298 12.665950 0.000000 10 C 3.231403 2.975143 4.500261 10.384954 0.000000 11 C 2.496324 4.452798 5.943368 10.050965 1.562185 12 C 3.578360 2.428357 3.609010 10.427765 1.547233 13 C 4.673091 3.425793 4.413726 11.829566 1.535099 14 C 3.026473 5.382754 7.028210 10.101651 2.553335 15 C 1.298573 4.886926 6.493561 8.872161 2.558257 16 C 5.522447 4.315648 4.695327 12.928528 2.577940 17 C 5.502025 3.708723 4.733289 12.225785 2.548383 18 C 1.377346 5.984838 7.748967 6.865690 4.442051 19 C 6.853256 5.239073 5.248140 14.226292 3.868046 20 C 6.837345 4.737832 5.279650 13.580002 3.844457 21 C 6.049370 2.198897 1.323978 12.262030 3.605417 22 C 2.314934 6.472793 7.941885 7.775205 4.817182 23 C 7.397787 5.390303 5.499145 14.499881 4.333219 24 C 2.453921 6.697893 8.592383 5.395662 5.551374 25 C 6.390924 1.323776 1.353400 11.713728 4.126991 26 C 3.744085 7.869248 9.650943 4.833085 6.837466 27 C 2.830062 6.511775 8.586764 4.834392 5.615273 28 C 4.878650 8.728070 10.575679 3.510943 7.937049 29 C 4.215346 7.521564 9.610396 3.512008 6.907415 30 C 5.072483 8.577184 10.561797 2.592093 7.972794 31 C 6.467294 9.708436 11.697443 1.163263 9.290391 32 H 3.329281 4.968003 6.101487 10.939754 2.143730 33 H 2.956694 2.732891 4.161228 9.451434 2.160266 34 H 4.061696 3.303249 3.920119 11.111780 2.194169 35 H 2.797757 5.289828 7.174564 9.319135 2.831702 36 H 4.064220 5.509607 6.985309 11.066980 2.767779 37 H 3.259649 6.386861 7.987359 10.143927 3.502204 38 H 3.785926 1.919977 4.054045 9.718765 1.934199 39 H 5.275927 3.553411 4.964692 11.525916 2.708999 40 H 7.584331 6.075598 5.804477 15.064478 4.730885 41 H 7.579720 5.313033 5.865506 13.991198 4.713960 42 H 6.402699 3.228132 2.152453 12.870177 4.015213 43 H 3.358864 7.332997 8.684138 7.746886 5.836769 44 H 7.093240 2.103200 2.150051 11.871219 4.960903 45 H 4.107995 8.274746 9.898397 5.633975 7.127705 46 H 2.448960 5.778881 7.936932 5.653883 4.836710 47 H 5.845269 9.672713 11.442700 3.493067 8.914872 48 H 4.844359 7.665525 9.815136 3.495149 7.235720 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487552 0.000000 16 C 3.159111 3.104631 1.395820 3.821708 4.490066 17 C 3.572176 3.639928 1.397055 3.632395 4.921107 18 C 3.675613 4.450113 5.912660 4.279816 2.220806 19 C 4.439442 4.407391 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181650 6.530931 24 C 4.941258 5.570810 7.049670 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573627 6.146577 26 C 6.171908 6.704383 8.343399 6.610256 4.731300 27 C 5.221579 5.827067 7.066198 5.376377 4.121960 28 C 7.363539 7.833029 9.447717 7.685353 5.978772 29 C 6.584062 7.093797 8.336208 6.648831 5.507582 30 C 7.546184 8.008575 9.450221 7.707422 6.308817 31 C 8.920648 9.330596 10.749532 9.013541 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767037 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186528 3.545132 1.090927 2.745892 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.783998 3.750272 39 H 3.762284 3.871993 2.130501 3.646569 4.948967 40 H 5.149369 5.092273 3.427713 5.616224 6.467614 41 H 5.630705 5.713423 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939328 6.406796 5.623076 43 H 4.948723 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288202 6.982570 45 H 6.359221 6.877146 8.609998 6.919038 4.862484 46 H 4.568278 5.232605 6.222510 4.613708 3.713698 47 H 8.303202 8.733013 10.430759 8.661334 6.875692 48 H 7.046917 7.528410 8.586630 6.976553 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824346 0.000000 19 C 1.385280 2.783564 8.004503 0.000000 20 C 2.759042 1.391705 8.158930 2.425417 0.000000 21 C 3.774563 4.309843 6.821777 4.537023 4.997878 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920399 7.805582 1.470261 9.271654 9.174081 25 C 4.907327 4.345872 7.246301 5.580872 5.079934 26 C 9.131709 9.162865 2.511222 10.497477 10.528290 27 C 8.122966 7.588962 2.482009 9.424330 8.960022 28 C 10.328028 10.157971 3.780523 11.686265 11.536311 29 C 9.444099 8.757714 3.762024 10.728437 10.118424 30 C 10.474144 9.982413 4.273625 11.797276 11.356343 31 C 11.819730 11.200299 5.702436 13.128426 12.564507 32 H 2.737830 3.854098 4.308106 3.968226 4.821085 33 H 4.139578 4.492887 3.624086 5.471833 5.749616 34 H 2.893107 4.123967 4.788857 4.170150 5.118786 35 H 4.556736 3.846053 4.094834 5.575694 4.996020 36 H 3.357626 3.005541 5.346651 4.139240 3.846868 37 H 4.534873 4.633541 4.297250 5.496373 5.577597 38 H 4.024288 2.904980 4.934034 5.079957 4.225501 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706030 4.802243 7.096308 4.396609 5.369695 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794193 4.896809 7.949794 6.364293 5.537630 45 H 9.253824 9.553530 2.745282 10.622332 10.893373 46 H 7.362226 6.631066 2.669138 8.618303 7.990134 47 H 11.258340 11.187216 4.656184 12.625508 12.564447 48 H 9.784739 8.841045 4.629541 11.014216 10.168348 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075059 8.853524 0.000000 24 C 7.810684 2.539040 9.808377 0.000000 25 C 2.090242 7.664850 5.632442 7.934551 0.000000 26 C 8.856297 3.028205 11.109429 1.403498 9.054038 27 C 7.969829 3.776490 9.769560 1.403040 7.738095 28 C 9.891229 4.411626 12.214532 2.425657 9.875138 29 C 9.103059 4.958784 11.004290 2.426308 8.679108 30 C 10.008090 5.219715 12.172674 2.803570 9.708944 31 C 11.232485 6.624897 13.443407 4.232400 10.783075 32 H 4.949731 4.212608 4.840849 5.688375 6.038141 33 H 3.200443 3.825931 6.132690 4.648759 3.870786 34 H 2.647583 4.610462 5.110173 6.051151 4.137416 35 H 6.406696 4.867425 5.732643 4.897982 6.524115 36 H 6.152939 5.780639 4.320490 6.397099 6.580597 37 H 7.008956 4.632460 5.935246 5.357784 7.592184 38 H 3.678259 5.671202 5.128459 5.624163 3.141220 39 H 4.690864 7.285080 3.373465 7.429851 4.283894 40 H 5.049442 8.513268 2.162546 9.985745 6.330023 41 H 5.781468 9.439144 2.145188 9.847404 5.545499 42 H 1.081154 6.944907 5.170806 8.200652 3.149823 43 H 7.614239 1.080628 9.824748 2.948847 8.471830 44 H 3.135868 8.483306 6.223470 8.496747 1.081442 45 H 9.012355 2.731844 11.352544 2.165177 9.437437 46 H 7.364521 4.040695 8.865421 2.146876 7.025857 47 H 10.744877 5.071702 13.204332 3.408799 10.789388 48 H 9.426964 5.900523 11.158057 3.409677 8.775831 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809044 6.141437 8.077000 7.520691 8.393765 33 H 5.727792 4.960215 6.829761 6.197935 7.037607 34 H 7.077666 6.511600 8.297140 7.818465 8.630002 35 H 6.236073 4.686428 7.176627 5.873461 7.026266 36 H 7.691743 6.364667 8.751127 7.605373 8.718691 37 H 6.518088 5.549391 7.615824 6.801325 7.744503 38 H 6.947448 5.280416 7.802329 6.356087 7.549499 39 H 8.816794 7.033938 9.704065 8.110272 9.394669 40 H 11.152619 10.246964 12.390331 11.578492 12.591274 41 H 11.227046 9.502876 12.162335 10.583577 11.874601 42 H 9.177527 8.521126 10.292841 9.710245 10.540655 43 H 2.921153 4.322638 4.257229 5.323281 5.301065 44 H 9.614961 8.149893 10.323783 8.968800 10.031413 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354967 3.255477 0.000000 34 H 9.991094 2.608152 1.779345 0.000000 35 H 8.268180 3.059467 4.258614 4.745711 0.000000 36 H 9.998114 2.498180 4.714951 4.529436 1.776223 37 H 9.053888 2.475426 4.853184 4.878073 1.774293 38 H 8.716646 4.034416 2.596615 3.460216 3.486848 39 H 10.543833 4.313183 4.529720 4.582423 3.541084 40 H 13.949168 4.494020 6.149578 4.651187 6.446163 41 H 13.019933 5.800370 6.602956 6.118750 5.556931 42 H 11.811234 4.913819 3.583906 2.548084 6.842505 43 H 6.635633 5.145361 4.667421 5.392694 5.923643 44 H 11.008118 6.969266 4.765358 5.189588 7.119083 45 H 4.581515 6.841615 5.918654 7.088720 6.704726 46 H 4.597874 5.574048 4.486391 6.013936 3.823080 47 H 2.675310 8.954787 7.711414 9.131704 8.198052 48 H 2.675982 8.049688 6.696970 8.348000 6.086869 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819060 0.000000 39 H 3.160635 4.704099 2.417851 0.000000 40 H 4.943004 6.141595 6.058145 4.950946 0.000000 41 H 4.516486 6.284111 4.774296 2.499650 4.300041 42 H 6.419908 7.186386 4.509240 5.359047 4.690388 43 H 6.815657 5.592482 6.666625 8.346202 9.352682 44 H 7.264373 8.337992 3.665571 4.669480 7.148538 45 H 8.005222 6.735902 7.466546 9.319505 11.188422 46 H 5.530294 4.931044 4.381778 6.019687 9.493488 47 H 9.738482 8.532546 8.828286 10.760041 13.291506 48 H 7.848863 7.210333 6.450090 8.087582 11.922240 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814445 4.166837 9.292441 0.000000 45 H 11.663856 9.210763 2.258242 10.081065 0.000000 46 H 8.486088 7.979891 4.793826 7.412870 4.297529 47 H 13.212374 11.098878 4.705962 11.244906 2.453102 48 H 10.529109 10.123446 6.345214 8.946678 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1691060114 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2501 989. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 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 0.000000520 -0.000002842 -0.000002027 2 9 0.000000383 -0.000002048 -0.000000401 3 9 -0.000000283 0.000001367 0.000000274 4 8 -0.000000157 0.000001335 0.000000534 5 7 -0.000000090 -0.000000824 0.000002899 6 7 0.000000144 -0.000000213 -0.000001297 7 7 -0.000000069 0.000000361 0.000003485 8 7 0.000000059 -0.000001098 0.000005047 9 7 -0.000000472 0.000002007 -0.000000551 10 6 -0.000000048 0.000000073 0.000000257 11 6 0.000000086 -0.000000360 -0.000001520 12 6 0.000000223 -0.000001215 0.000001228 13 6 -0.000000147 0.000000427 0.000000043 14 6 -0.000000146 0.000000915 -0.000002618 15 6 0.000000212 -0.000000948 -0.000001419 16 6 0.000000115 -0.000000649 -0.000000090 17 6 -0.000000285 0.000001863 0.000000616 18 6 0.000000161 -0.000001174 -0.000001488 19 6 0.000000078 -0.000000368 -0.000000062 20 6 -0.000000454 0.000002174 0.000000560 21 6 0.000000281 -0.000001566 0.000003598 22 6 0.000000566 -0.000002552 -0.000001793 23 6 -0.000000164 0.000001077 0.000000251 24 6 0.000000156 -0.000000473 -0.000001269 25 6 -0.000000216 0.000000377 0.000004834 26 6 0.000000362 -0.000001220 -0.000001621 27 6 -0.000000173 0.000001019 -0.000000972 28 6 0.000000011 -0.000000648 -0.000001370 29 6 -0.000000226 0.000001639 -0.000000578 30 6 -0.000000142 0.000000861 -0.000001004 31 6 -0.000000133 0.000001542 -0.000000757 32 1 0.000000309 -0.000001206 -0.000001788 33 1 0.000000243 -0.000001347 0.000001322 34 1 0.000000357 -0.000002224 0.000000903 35 1 -0.000000297 0.000001868 -0.000002191 36 1 -0.000000196 0.000001437 -0.000002518 37 1 -0.000000035 0.000000620 -0.000003688 38 1 -0.000000345 0.000001479 0.000001660 39 1 -0.000000495 0.000002710 0.000000751 40 1 0.000000241 -0.000001244 -0.000000308 41 1 -0.000000635 0.000003300 0.000000784 42 1 0.000000410 -0.000002600 0.000003298 43 1 0.000000662 -0.000003510 -0.000002087 44 1 -0.000000354 0.000001166 0.000005642 45 1 0.000000503 -0.000002438 -0.000001935 46 1 -0.000000299 0.000001624 -0.000000676 47 1 0.000000283 -0.000001277 -0.000001598 48 1 -0.000000505 0.000002803 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000039 Search for a local minimum. Step number 55 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 55 DE= 2.91D-11 DEPred=-1.26D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00193 0.00244 0.00335 0.00519 Eigenvalues --- 0.00609 0.00978 0.01326 0.01465 0.01494 Eigenvalues --- 0.01800 0.01906 0.01952 0.02054 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02173 Eigenvalues --- 0.02179 0.02190 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02292 0.02471 Eigenvalues --- 0.02506 0.02687 0.02904 0.03895 0.04776 Eigenvalues --- 0.04876 0.04944 0.05322 0.05596 0.05618 Eigenvalues --- 0.05690 0.05889 0.06182 0.06713 0.06999 Eigenvalues --- 0.07489 0.08196 0.08610 0.09335 0.12460 Eigenvalues --- 0.14606 0.15319 0.15610 0.15963 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16011 Eigenvalues --- 0.16028 0.16096 0.16132 0.16968 0.17356 Eigenvalues --- 0.17965 0.18743 0.20029 0.21801 0.21984 Eigenvalues --- 0.22640 0.22753 0.23368 0.23765 0.24123 Eigenvalues --- 0.24153 0.24611 0.24755 0.24928 0.25023 Eigenvalues --- 0.25104 0.25690 0.25872 0.26354 0.26919 Eigenvalues --- 0.27188 0.28275 0.29203 0.29493 0.31069 Eigenvalues --- 0.32237 0.32875 0.33607 0.34440 0.34489 Eigenvalues --- 0.34507 0.34544 0.34815 0.34986 0.35330 Eigenvalues --- 0.35396 0.35414 0.35458 0.35477 0.35542 Eigenvalues --- 0.35566 0.35616 0.35688 0.36005 0.36077 Eigenvalues --- 0.36267 0.41337 0.41891 0.42356 0.42554 Eigenvalues --- 0.42901 0.44241 0.44865 0.45604 0.46220 Eigenvalues --- 0.46599 0.46788 0.47337 0.47483 0.47575 Eigenvalues --- 0.47885 0.48717 0.49100 0.49926 0.52191 Eigenvalues --- 0.53125 0.54317 0.55910 0.56714 0.61076 Eigenvalues --- 0.63903 0.66753 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.49412534D-12. 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=T Rises=F RFO-DIIS coefs: 0.28140 0.71860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 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-0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.124409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717558 2.571034 2 9 0 -3.569021 -1.119686 1.742124 3 9 0 -7.011751 -1.113240 -1.426496 4 8 0 -0.871375 0.273050 -1.265559 5 7 0 -2.120319 2.042581 0.712802 6 7 0 1.547393 -1.021884 0.237518 7 7 0 -1.811941 2.737043 -0.404622 8 7 0 -3.472992 3.764857 0.721288 9 7 0 8.646041 0.961595 -1.665532 10 6 0 -1.558780 -0.215595 -0.141358 11 6 0 -0.888447 -1.567472 0.263000 12 6 0 -1.430069 0.804261 1.015041 13 6 0 -3.037044 -0.461444 -0.474261 14 6 0 -0.806246 -2.524850 -0.929112 15 6 0 0.476067 -1.387620 0.873747 16 6 0 -3.968786 -0.897412 0.469191 17 6 0 -3.518174 -0.259385 -1.770196 18 6 0 2.649621 -0.972646 1.061988 19 6 0 -5.304880 -1.123482 0.181534 20 6 0 -4.850661 -0.472859 -2.110414 21 6 0 -3.111895 2.667156 1.367491 22 6 0 2.402367 -1.318573 2.368225 23 6 0 -5.723347 -0.901794 -1.122324 24 6 0 3.944632 -0.566128 0.496869 25 6 0 -2.653377 3.757815 -0.355685 26 6 0 5.123526 -0.588504 1.258128 27 6 0 4.012526 -0.142285 -0.838896 28 6 0 6.332665 -0.196614 0.707981 29 6 0 5.216827 0.251327 -1.400565 30 6 0 6.386786 0.227289 -0.628466 31 6 0 7.632055 0.631952 -1.200401 32 1 0 -1.531296 -2.011221 1.029348 33 1 0 -0.370845 1.027306 1.166601 34 1 0 -1.849751 0.411558 1.941043 35 1 0 -0.150375 -2.115452 -1.698753 36 1 0 -1.797044 -2.689005 -1.360400 37 1 0 -0.407159 -3.490132 -0.606768 38 1 0 -1.063168 1.229299 -1.327854 39 1 0 -2.812918 0.067704 -2.525798 40 1 0 -5.990693 -1.460178 0.949714 41 1 0 -5.210857 -0.312633 -3.120341 42 1 0 -3.526556 2.297249 2.294917 43 1 0 3.085495 -1.356999 3.204656 44 1 0 -2.666571 4.519247 -1.123515 45 1 0 5.103909 -0.920246 2.290936 46 1 0 3.102731 -0.125511 -1.428263 47 1 0 7.237932 -0.218792 1.305230 48 1 0 5.257995 0.578729 -2.434049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616142 4.273542 6.296976 0.000000 5 N 5.082004 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333957 8.719876 3.128344 4.803015 7 N 5.937869 4.750811 6.550338 2.774372 1.351300 8 N 7.162872 4.991001 6.397783 4.786302 2.189984 9 N 9.353280 12.851132 15.796472 9.550669 11.078787 10 C 3.865294 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678399 2.967379 6.386946 2.407376 1.449562 13 C 5.018819 2.372477 4.138827 2.419866 2.918842 14 C 3.914419 4.091810 6.383441 2.818809 5.028329 15 C 1.750525 4.145914 7.837972 3.024906 4.305044 16 C 5.229851 1.352618 3.591635 3.738087 3.481341 17 C 6.259748 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257453 9.977697 4.400756 5.653836 19 C 6.535788 2.334238 2.345053 4.868300 4.521905 20 C 7.404427 4.111331 2.355449 4.135805 4.663985 21 C 5.965196 3.832687 6.107916 4.205309 1.342362 22 C 1.712523 6.007415 10.152226 5.143446 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001884 24 C 3.979658 7.636233 11.137369 5.196566 6.605726 25 C 7.079834 5.387877 6.623386 4.018331 2.089938 26 C 4.704441 8.722200 12.439755 6.561258 7.726143 27 C 4.975673 8.068260 11.082540 4.920064 6.692772 28 C 6.079266 9.998245 13.545096 7.484226 8.744539 29 C 6.293515 9.431187 12.304504 6.089738 7.842744 30 C 6.767551 10.322409 13.489057 7.286212 8.801427 31 C 8.192395 11.712847 14.749165 8.511250 10.037880 32 H 2.768475 2.335639 6.072308 3.304540 4.108584 33 H 3.280485 3.894756 7.443636 2.595156 2.073012 34 H 3.418395 2.310880 6.349139 3.355398 2.059617 35 H 4.381659 4.951598 6.939527 2.532280 5.194758 36 H 4.783732 3.902348 5.447987 3.104775 5.175962 37 H 3.818114 4.597138 7.066979 3.848512 5.940294 38 H 5.212540 4.606712 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871833 3.461622 6.134080 4.881020 2.132005 43 H 2.447239 6.817470 11.111316 6.188433 6.698282 44 H 8.013492 6.389356 7.120203 4.612276 3.131186 45 H 4.435787 8.692564 12.674610 7.055255 7.966073 46 H 4.905846 7.453322 10.162596 3.997355 6.046903 47 H 6.778647 10.853235 14.536706 8.521251 9.645809 48 H 7.116989 9.911672 12.426768 6.247238 8.153836 6 7 8 9 10 6 N 0.000000 7 N 5.082028 0.000000 8 N 6.953502 2.254588 0.000000 9 N 7.612266 10.682298 12.665945 0.000000 10 C 3.231403 2.975142 4.500263 10.384954 0.000000 11 C 2.496324 4.452798 5.943369 10.050964 1.562185 12 C 3.578356 2.428357 3.609010 10.427762 1.547233 13 C 4.673092 3.425791 4.413730 11.829566 1.535099 14 C 3.026475 5.382753 7.028212 10.101651 2.553335 15 C 1.298573 4.886927 6.493561 8.872161 2.558257 16 C 5.522446 4.315646 4.695330 12.928528 2.577940 17 C 5.502026 3.708721 4.733293 12.225788 2.548383 18 C 1.377346 5.984837 7.748962 6.865691 4.442050 19 C 6.853255 5.239070 5.248144 14.226293 3.868046 20 C 6.837347 4.737829 5.279655 13.580006 3.844457 21 C 6.049366 2.198897 1.323978 12.262024 3.605419 22 C 2.314934 6.472797 7.941883 7.775206 4.817183 23 C 7.397788 5.390300 5.499149 14.499883 4.333219 24 C 2.453921 6.697892 8.592377 5.395662 5.551374 25 C 6.390921 1.323776 1.353400 11.713726 4.126992 26 C 3.744087 7.869225 9.650910 4.833085 6.837458 27 C 2.830060 6.511800 8.586787 4.834392 5.615281 28 C 4.878651 8.728049 10.575649 3.510943 7.937043 29 C 4.215344 7.521587 9.610417 3.512008 6.907421 30 C 5.072483 8.577184 10.561792 2.592093 7.972794 31 C 6.467294 9.708436 11.697438 1.163263 9.290391 32 H 3.329281 4.968002 6.101489 10.939753 2.143730 33 H 2.956689 2.732893 4.161227 9.451430 2.160266 34 H 4.061692 3.303249 3.920119 11.111776 2.194168 35 H 2.797758 5.289829 7.174568 9.319134 2.831703 36 H 4.064222 5.509604 6.985311 11.066979 2.767777 37 H 3.259654 6.386861 7.987361 10.143929 3.502204 38 H 3.785927 1.919977 4.054047 9.718767 1.934199 39 H 5.275929 3.553409 4.964696 11.525920 2.708999 40 H 7.584330 6.075596 5.804480 15.064477 4.730885 41 H 7.579723 5.313030 5.865511 13.991203 4.713961 42 H 6.402694 3.228132 2.152452 12.870169 4.015216 43 H 3.358864 7.333004 8.684139 7.746889 5.836771 44 H 7.093239 2.103200 2.150051 11.871220 4.960903 45 H 4.107999 8.274706 9.898344 5.633975 7.127693 46 H 2.448956 5.778933 7.936981 5.653882 4.836727 47 H 5.845271 9.672680 11.442654 3.493067 8.914862 48 H 4.844357 7.665565 9.815177 3.495148 7.235731 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490066 17 C 3.572176 3.639928 1.397055 3.632397 4.921108 18 C 3.675613 4.450110 5.912660 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908737 2.534391 3.631224 6.127588 5.436770 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570806 7.049670 5.332997 3.584387 25 C 5.644149 3.478340 4.238326 6.573628 6.146578 26 C 6.171910 6.704364 8.343393 6.610269 4.731302 27 C 5.221577 5.827081 7.066205 5.376367 4.121959 28 C 7.363540 7.833012 9.447713 7.685364 5.978773 29 C 6.584060 7.093808 8.336214 6.648822 5.507581 30 C 7.546184 8.008572 9.450222 7.707423 6.308817 31 C 8.920648 9.330593 10.749533 9.013541 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545135 1.090927 2.745892 36 H 2.172283 4.240318 2.699050 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735584 3.783997 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149369 5.092273 3.427713 5.616226 6.467613 41 H 5.630705 5.713422 3.427732 5.394069 7.032029 42 H 5.101409 2.874431 3.939334 6.406800 5.623075 43 H 4.948722 5.464044 7.198745 5.796340 3.499027 44 H 6.490939 4.461331 5.036473 7.288203 6.982571 45 H 6.359226 6.877114 8.609989 6.919060 4.862487 46 H 4.568274 5.232637 6.222524 4.613684 3.713696 47 H 8.303205 8.732988 10.430752 8.661350 6.875693 48 H 7.046914 7.528432 8.586640 6.976536 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824347 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774567 4.309848 6.821771 4.537027 4.997883 22 C 6.661479 7.300768 1.373701 8.013822 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920398 7.805584 1.470261 9.271653 9.174084 25 C 4.907327 4.345873 7.246299 5.580872 5.079935 26 C 9.131702 9.162862 2.511223 10.497471 10.528289 27 C 8.122971 7.588971 2.482009 9.424334 8.960029 28 C 10.328022 10.157969 3.780524 11.686261 11.536310 29 C 9.444103 8.757722 3.762024 10.728441 10.118431 30 C 10.474143 9.982416 4.273626 11.797276 11.356346 31 C 11.819730 11.200302 5.702437 13.128426 12.564511 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624082 5.471832 5.749616 34 H 2.893106 4.123966 4.788852 4.170148 5.118785 35 H 4.556739 3.846058 4.094835 5.575698 4.996025 36 H 3.357629 3.005541 5.346652 4.139243 3.846869 37 H 4.534873 4.633541 4.297254 5.496373 5.577598 38 H 4.024288 2.904979 4.934036 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706036 4.802249 7.096301 4.396615 5.369702 43 H 7.580031 8.340405 2.220076 8.921445 9.592406 44 H 5.794193 4.896810 7.949793 6.364292 5.537630 45 H 9.253814 9.553525 2.745284 10.622324 10.893369 46 H 7.362236 6.631080 2.669138 8.618313 7.990146 47 H 11.258331 11.187212 4.656184 12.625501 12.564444 48 H 9.784748 8.841056 4.629541 11.014223 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075063 8.853523 0.000000 24 C 7.810677 2.539041 9.808378 0.000000 25 C 2.090242 7.664851 5.632443 7.934548 0.000000 26 C 8.856266 3.028204 11.109427 1.403498 9.054010 27 C 7.969848 3.776492 9.769566 1.403040 7.738122 28 C 9.891201 4.411626 12.214529 2.425657 9.875112 29 C 9.103075 4.958785 11.004295 2.426308 8.679132 30 C 10.008083 5.219717 12.172676 2.803570 9.708942 31 C 11.232479 6.624898 13.443409 4.232400 10.783073 32 H 4.949732 4.212607 4.840849 5.688375 6.038142 33 H 3.200441 3.825931 6.132690 4.648754 3.870786 34 H 2.647583 4.610460 5.110172 6.051147 4.137416 35 H 6.406699 4.867424 5.732648 4.897983 6.524118 36 H 6.152941 5.780639 4.320493 6.397101 6.580596 37 H 7.008958 4.632461 5.935246 5.357789 7.592185 38 H 3.678261 5.671207 5.128457 5.624165 3.141221 39 H 4.690868 7.285082 3.373465 7.429854 4.283896 40 H 5.049446 8.513265 2.162546 9.985743 6.330023 41 H 5.781472 9.439145 2.145188 9.847408 5.545500 42 H 1.081154 6.944902 5.170813 8.200643 3.149823 43 H 7.614239 1.080628 9.824747 2.948847 8.471835 44 H 3.135868 8.483308 6.223469 8.496745 1.081442 45 H 9.012304 2.731843 11.352539 2.165178 9.437390 46 H 7.364565 4.040697 8.865431 2.146876 7.025911 47 H 10.744835 5.071702 13.204327 3.408799 10.789347 48 H 9.426998 5.900525 11.158066 3.409677 8.775875 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141434 8.077002 7.520689 8.393765 33 H 5.727768 4.960232 6.829741 6.197948 7.037603 34 H 7.077647 6.511612 8.297123 7.818474 8.629998 35 H 6.236084 4.686415 7.176637 5.873450 7.026266 36 H 7.691755 6.364657 8.751136 7.605364 8.718691 37 H 6.518110 5.549377 7.615843 6.801312 7.744507 38 H 6.947438 5.280435 7.802320 6.356104 7.549502 39 H 8.816793 7.033947 9.704065 8.110281 9.394673 40 H 11.152614 10.246968 12.390326 11.578496 12.591274 41 H 11.227046 9.502884 12.162336 10.583585 11.874606 42 H 9.177495 8.521142 10.292811 9.710259 10.540647 43 H 2.921151 4.322641 4.257229 5.323284 5.301067 44 H 9.614933 8.149922 10.323758 8.968827 10.031412 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354963 3.255477 0.000000 34 H 9.991090 2.608152 1.779345 0.000000 35 H 8.268180 3.059467 4.258613 4.745710 0.000000 36 H 9.998113 2.498181 4.714949 4.529436 1.776223 37 H 9.053891 2.475426 4.853184 4.878072 1.774293 38 H 8.716649 4.034416 2.596617 3.460217 3.486849 39 H 10.543837 4.313182 4.529720 4.582422 3.541088 40 H 13.949167 4.494020 6.149578 4.651186 6.446167 41 H 13.019939 5.800370 6.602956 6.118749 5.556937 42 H 11.811226 4.913822 3.583904 2.548085 6.842509 43 H 6.635636 5.145360 4.667425 5.392695 5.923641 44 H 11.008118 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841620 5.918615 7.088688 6.704746 46 H 4.597874 5.574043 4.486428 6.013962 3.823052 47 H 2.675310 8.954790 7.711385 9.131679 8.198067 48 H 2.675982 8.049684 6.696995 8.348019 6.086849 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160632 4.704099 2.417849 0.000000 40 H 4.943008 6.141595 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419913 7.186389 4.509243 5.359052 4.690394 43 H 6.815656 5.592480 6.666632 8.346205 9.352678 44 H 7.264371 8.337993 3.665571 4.669481 7.148538 45 H 8.005243 6.735939 7.466526 9.319501 11.188413 46 H 5.530272 4.931010 4.381815 6.019702 9.493496 47 H 9.738497 8.532574 8.828270 10.760038 13.291498 48 H 7.848846 7.210309 6.450117 8.087595 11.922247 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484548 7.609229 0.000000 44 H 5.814445 4.166837 9.292448 0.000000 45 H 11.663854 9.210711 2.258237 10.081017 0.000000 46 H 8.486100 7.979930 4.793829 7.412927 4.297529 47 H 13.212374 11.098835 4.705961 11.244865 2.453101 48 H 10.529121 10.123475 6.345218 8.946727 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739907 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689617134 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3032 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 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 0.000000629 -0.000002852 -0.000001876 2 9 0.000000385 -0.000002057 -0.000000398 3 9 -0.000000247 0.000001376 0.000000268 4 8 -0.000000237 0.000001370 0.000000597 5 7 0.000000174 -0.000000859 0.000002705 6 7 0.000000074 -0.000000240 -0.000001332 7 7 -0.000000181 0.000000400 0.000003558 8 7 0.000000042 -0.000000900 0.000004944 9 7 -0.000000373 0.000002041 -0.000000572 10 6 -0.000000038 0.000000127 0.000000134 11 6 0.000000138 -0.000000400 -0.000001490 12 6 0.000000185 -0.000001231 0.000001275 13 6 -0.000000057 0.000000410 0.000000296 14 6 -0.000000151 0.000001005 -0.000002527 15 6 0.000000159 -0.000000927 -0.000001606 16 6 0.000000150 -0.000000629 -0.000000150 17 6 -0.000000388 0.000001855 0.000000472 18 6 0.000000338 -0.000001160 -0.000001419 19 6 0.000000006 -0.000000369 -0.000000132 20 6 -0.000000382 0.000002195 0.000000543 21 6 0.000000151 -0.000001572 0.000003650 22 6 0.000000482 -0.000002546 -0.000001899 23 6 -0.000000205 0.000001047 0.000000329 24 6 0.000000070 -0.000000478 -0.000001326 25 6 -0.000000164 0.000000259 0.000004832 26 6 0.000000255 -0.000001274 -0.000001608 27 6 -0.000000149 0.000001000 -0.000000815 28 6 0.000000145 -0.000000638 -0.000001402 29 6 -0.000000316 0.000001682 -0.000000688 30 6 -0.000000165 0.000000817 -0.000000895 31 6 -0.000000182 0.000001544 -0.000000777 32 1 0.000000260 -0.000001213 -0.000001816 33 1 0.000000235 -0.000001338 0.000001310 34 1 0.000000375 -0.000002217 0.000000931 35 1 -0.000000282 0.000001854 -0.000002225 36 1 -0.000000209 0.000001424 -0.000002528 37 1 -0.000000016 0.000000618 -0.000003693 38 1 -0.000000319 0.000001414 0.000001684 39 1 -0.000000510 0.000002710 0.000000728 40 1 0.000000249 -0.000001234 -0.000000307 41 1 -0.000000614 0.000003297 0.000000805 42 1 0.000000403 -0.000002670 0.000003375 43 1 0.000000642 -0.000003508 -0.000002064 44 1 -0.000000355 0.000001136 0.000005679 45 1 0.000000506 -0.000002441 -0.000001953 46 1 -0.000000294 0.000001645 -0.000000681 47 1 0.000000271 -0.000001289 -0.000001610 48 1 -0.000000491 0.000002816 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005679 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000020 Search for a local minimum. Step number 56 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 56 DE= 7.28D-12 DEPred=-1.12D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00237 0.00270 0.00338 0.00513 Eigenvalues --- 0.00605 0.00977 0.01314 0.01471 0.01493 Eigenvalues --- 0.01801 0.01901 0.01951 0.02054 0.02067 Eigenvalues --- 0.02125 0.02131 0.02160 0.02161 0.02173 Eigenvalues --- 0.02178 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02467 Eigenvalues --- 0.02506 0.02686 0.02907 0.03879 0.04782 Eigenvalues --- 0.04874 0.04937 0.05322 0.05596 0.05615 Eigenvalues --- 0.05690 0.05888 0.06183 0.06717 0.07014 Eigenvalues --- 0.07486 0.08153 0.08615 0.09337 0.12407 Eigenvalues --- 0.14611 0.15140 0.15653 0.15963 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16012 Eigenvalues --- 0.16029 0.16099 0.16127 0.16979 0.17383 Eigenvalues --- 0.17946 0.18726 0.20116 0.21763 0.21982 Eigenvalues --- 0.22600 0.22717 0.23376 0.23685 0.24142 Eigenvalues --- 0.24151 0.24612 0.24754 0.24936 0.25022 Eigenvalues --- 0.25094 0.25702 0.25867 0.26285 0.26961 Eigenvalues --- 0.27198 0.28303 0.29354 0.29504 0.30947 Eigenvalues --- 0.32214 0.32863 0.33862 0.34439 0.34491 Eigenvalues --- 0.34524 0.34549 0.34819 0.34996 0.35319 Eigenvalues --- 0.35397 0.35412 0.35447 0.35482 0.35540 Eigenvalues --- 0.35561 0.35617 0.35694 0.35998 0.36079 Eigenvalues --- 0.36340 0.41324 0.41885 0.42356 0.42475 Eigenvalues --- 0.42890 0.44241 0.44779 0.45586 0.46228 Eigenvalues --- 0.46633 0.47022 0.47333 0.47486 0.47599 Eigenvalues --- 0.47868 0.48727 0.49226 0.50052 0.52054 Eigenvalues --- 0.53122 0.54349 0.55832 0.56776 0.61290 Eigenvalues --- 0.63970 0.66881 1.26259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.25385222D-13. 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=T Rises=F RFO-DIIS coefs: 0.72496 0.27504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001459 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 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1.98158 -0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 -0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 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-3.13852 D78 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00000 0.00000 -3.13687 D87 3.13933 0.00000 -0.00000 0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05953 0.00000 0.00001 0.00000 0.00001 -3.05952 D90 0.08262 0.00000 0.00001 -0.00000 0.00001 0.08263 D91 0.08560 0.00000 0.00001 -0.00000 0.00001 0.08561 D92 -3.05543 0.00000 0.00001 -0.00000 0.00001 -3.05542 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 -0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 0.00000 0.00000 -0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 -0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 0.00000 -0.00000 0.00000 0.00000 3.13808 D106 -0.00161 0.00000 -0.00000 0.00000 0.00000 -0.00161 D107 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.701581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717531 2.571042 2 9 0 -3.569024 -1.119692 1.742120 3 9 0 -7.011743 -1.113253 -1.426512 4 8 0 -0.871374 0.273063 -1.265550 5 7 0 -2.120334 2.042583 0.712810 6 7 0 1.547397 -1.021878 0.237520 7 7 0 -1.811953 2.737051 -0.404609 8 7 0 -3.473019 3.764849 0.721293 9 7 0 8.646052 0.961560 -1.665547 10 6 0 -1.558781 -0.215588 -0.141353 11 6 0 -0.888444 -1.567463 0.263004 12 6 0 -1.430078 0.804266 1.015049 13 6 0 -3.037042 -0.461442 -0.474262 14 6 0 -0.806240 -2.524841 -0.929108 15 6 0 0.476069 -1.387607 0.873751 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518169 -0.259381 -1.770198 18 6 0 2.649625 -0.972636 1.061990 19 6 0 -5.304878 -1.123492 0.181523 20 6 0 -4.850654 -0.472861 -2.110421 21 6 0 -3.111918 2.667149 1.367495 22 6 0 2.402369 -1.318550 2.368230 23 6 0 -5.723342 -0.901802 -1.122335 24 6 0 3.944637 -0.566127 0.496868 25 6 0 -2.653397 3.757816 -0.355675 26 6 0 5.123533 -0.588511 1.258124 27 6 0 4.012531 -0.142286 -0.838898 28 6 0 6.332674 -0.196631 0.707973 29 6 0 5.216833 0.251317 -1.400570 30 6 0 6.386794 0.227272 -0.628474 31 6 0 7.632065 0.631924 -1.200413 32 1 0 -1.531291 -2.011215 1.029351 33 1 0 -0.370855 1.027315 1.166613 34 1 0 -1.849761 0.411559 1.941048 35 1 0 -0.150372 -2.115440 -1.698750 36 1 0 -1.797038 -2.689001 -1.360395 37 1 0 -0.407148 -3.490121 -0.606765 38 1 0 -1.063171 1.229311 -1.327844 39 1 0 -2.812912 0.067713 -2.525797 40 1 0 -5.990691 -1.460193 0.949701 41 1 0 -5.210847 -0.312633 -3.120349 42 1 0 -3.526582 2.297236 2.294917 43 1 0 3.085496 -1.356970 3.204662 44 1 0 -2.666592 4.519251 -1.123502 45 1 0 5.103916 -0.920254 2.290931 46 1 0 3.102734 -0.125506 -1.428263 47 1 0 7.237941 -0.218816 1.305220 48 1 0 5.258001 0.578719 -2.434054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803028 7 N 5.937858 4.750812 6.550339 2.774373 1.351300 8 N 7.162863 4.990997 6.397775 4.786301 2.189985 9 N 9.353280 12.851143 15.796472 9.550676 11.078820 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653846 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007420 10.152228 5.143441 5.873029 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137369 5.196568 6.605745 25 C 7.079823 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722210 12.439757 6.561261 7.726165 27 C 4.975673 8.068268 11.082539 4.920068 6.692792 28 C 6.079266 9.998255 13.545098 7.484230 8.744566 29 C 6.293514 9.431196 12.304503 6.089743 7.842769 30 C 6.767551 10.322419 13.489057 7.286217 8.801455 31 C 8.192395 11.712858 14.749165 8.511257 10.037911 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951594 6.939518 2.532282 5.194759 36 H 4.783736 3.902340 5.447981 3.104782 5.175962 37 H 3.818122 4.597135 7.066977 3.848514 5.940294 38 H 5.212531 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871825 3.461615 6.134070 4.881018 2.132005 43 H 2.447239 6.817475 11.111319 6.188426 6.698279 44 H 8.013480 6.389354 7.120201 4.612277 3.131186 45 H 4.435788 8.692575 12.674613 7.055257 7.966094 46 H 4.905846 7.453327 10.162593 3.997358 6.046920 47 H 6.778647 10.853246 14.536708 8.521255 9.645837 48 H 7.116989 9.911679 12.426766 6.247244 8.153862 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682332 12.665991 0.000000 10 C 3.231407 2.975144 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427787 1.547233 13 C 4.673094 3.425792 4.413725 11.829572 1.535099 14 C 3.026471 5.382756 7.028210 10.101641 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522449 4.315647 4.695324 12.928535 2.577940 17 C 5.502027 3.708721 4.733287 12.225789 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853257 5.239071 5.248137 14.226298 3.868046 20 C 6.837347 4.737830 5.279647 13.580006 3.844457 21 C 6.049379 2.198897 1.323978 12.262065 3.605417 22 C 2.314934 6.472793 7.941885 7.775207 4.817182 23 C 7.397788 5.390301 5.499141 14.499885 4.333218 24 C 2.453921 6.697908 8.592400 5.395662 5.551379 25 C 6.390933 1.323776 1.353400 11.713768 4.126992 26 C 3.744087 7.869245 9.650940 4.833085 6.837464 27 C 2.830060 6.511820 8.586813 4.834392 5.615287 28 C 4.878650 8.728074 10.575685 3.510943 7.937050 29 C 4.215344 7.521612 9.610450 3.512008 6.907429 30 C 5.072482 8.577211 10.561829 2.592093 7.972802 31 C 6.467294 9.708467 11.697481 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956704 2.732892 4.161229 9.451459 2.160266 34 H 4.061703 3.303249 3.920119 11.111801 2.194168 35 H 2.797756 5.289832 7.174566 9.319125 2.831702 36 H 4.064219 5.509609 6.985307 11.066971 2.767779 37 H 3.259645 6.386863 7.987359 10.143910 3.502204 38 H 3.785932 1.919979 4.054046 9.718783 1.934198 39 H 5.275928 3.553410 4.964691 11.525920 2.708999 40 H 7.584333 6.075596 5.804473 15.064484 4.730885 41 H 7.579722 5.313031 5.865503 13.991200 4.713961 42 H 6.402708 3.228132 2.152452 12.870211 4.015213 43 H 3.358863 7.332997 8.684139 7.746889 5.836769 44 H 7.093250 2.103200 2.150051 11.871263 4.960903 45 H 4.107998 8.274724 9.898372 5.633975 7.127698 46 H 2.448957 5.778949 7.937001 5.653882 4.836732 47 H 5.845270 9.672707 11.442693 3.493067 8.914870 48 H 4.844357 7.665591 9.815210 3.495148 7.235739 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436772 22 C 3.914509 4.585313 6.196902 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570821 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704381 8.343398 6.610262 4.731301 27 C 5.221577 5.827097 7.066208 5.376361 4.121959 28 C 7.363539 7.833033 9.447718 7.685355 5.978772 29 C 6.584060 7.093828 8.336218 6.648815 5.507581 30 C 7.546183 8.008594 9.450227 7.707415 6.308817 31 C 8.920648 9.330616 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236646 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623078 43 H 4.948722 5.464042 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359225 6.877130 8.609994 6.919053 4.862487 46 H 4.568274 5.232651 6.222526 4.613680 3.713696 47 H 8.303204 8.733010 10.430758 8.661341 6.875693 48 H 7.046914 7.528451 8.586644 6.976529 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309842 6.821785 4.537021 4.997876 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345870 7.246309 5.580869 5.079931 26 C 9.131709 9.162864 2.511223 10.497477 10.528289 27 C 8.122975 7.588970 2.482009 9.424337 8.960028 28 C 10.328030 10.157971 3.780523 11.686266 11.536311 29 C 9.444108 8.757722 3.762024 10.728444 10.118430 30 C 10.474150 9.982417 4.273626 11.797281 11.356346 31 C 11.819737 11.200303 5.702437 13.128432 12.564511 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624093 5.471832 5.749616 34 H 2.893106 4.123966 4.788863 4.170149 5.118785 35 H 4.556733 3.846052 4.094834 5.575690 4.996018 36 H 3.357623 3.005542 5.346650 4.139235 3.846867 37 H 4.534871 4.633542 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802242 7.096316 4.396606 5.369693 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896807 7.949803 6.364290 5.537627 45 H 9.253821 9.553527 2.745284 10.622330 10.893371 46 H 7.362239 6.631079 2.669138 8.618314 7.990143 47 H 11.258339 11.187214 4.656184 12.625508 12.564445 48 H 9.784752 8.841056 4.629541 11.014226 10.168356 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810700 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632439 7.934568 0.000000 26 C 8.856294 3.028205 11.109429 1.403498 9.054035 27 C 7.969872 3.776492 9.769565 1.403040 7.738145 28 C 9.891235 4.411627 12.214532 2.425657 9.875144 29 C 9.103105 4.958785 11.004296 2.426308 8.679162 30 C 10.008118 5.219717 12.172678 2.803570 9.708976 31 C 11.232518 6.624899 13.443411 4.232400 10.783112 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825930 6.132690 4.648773 3.870787 34 H 2.647583 4.610463 5.110172 6.051162 4.137416 35 H 6.406697 4.867427 5.732640 4.897979 6.524118 36 H 6.152937 5.780640 4.320487 6.397097 6.580597 37 H 7.008955 4.632462 5.935244 5.357777 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141221 39 H 4.690863 7.285079 3.373465 7.429853 4.283893 40 H 5.049439 8.513269 2.162547 9.985748 6.330021 41 H 5.781466 9.439144 2.145188 9.847406 5.545497 42 H 1.081154 6.944908 5.170803 8.200667 3.149823 43 H 7.614240 1.080627 9.824749 2.948847 8.471831 44 H 3.135867 8.483306 6.223467 8.496765 1.081442 45 H 9.012332 2.731844 11.352543 2.165178 9.437413 46 H 7.364584 4.040696 8.865430 2.146876 7.025929 47 H 10.744871 5.071702 13.204331 3.408799 10.789381 48 H 9.427028 5.900525 11.158066 3.409678 8.775906 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520688 8.393764 33 H 5.727789 4.960253 6.829765 6.197972 7.037629 34 H 7.077665 6.511628 8.297144 7.818493 8.630019 35 H 6.236079 4.686410 7.176630 5.873443 7.026259 36 H 7.691749 6.364653 8.751129 7.605358 8.718684 37 H 6.518096 5.549365 7.615826 6.801298 7.744490 38 H 6.947446 5.280444 7.802331 6.356116 7.549515 39 H 8.816793 7.033945 9.704065 8.110280 9.394672 40 H 11.152620 10.246971 12.390333 11.578499 12.591279 41 H 11.227045 9.502880 12.162334 10.583581 11.874604 42 H 9.177525 8.521166 10.292846 9.710289 10.540682 43 H 2.921152 4.322641 4.257229 5.323283 5.301068 44 H 9.614958 8.149944 10.323789 8.968858 10.031447 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354991 3.255475 0.000000 34 H 9.991114 2.608150 1.779345 0.000000 35 H 8.268172 3.059467 4.258618 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529434 1.776223 37 H 9.053873 2.475427 4.853186 4.878072 1.774293 38 H 8.716664 4.034416 2.596616 3.460216 3.486851 39 H 10.543837 4.313186 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446160 41 H 13.019936 5.800373 6.602956 6.118750 5.556930 42 H 11.811265 4.913816 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392696 5.923644 44 H 11.008158 6.969266 4.765359 5.189587 7.119086 45 H 4.581515 6.841619 5.918635 7.088707 6.704741 46 H 4.597874 5.574043 4.486446 6.013976 3.823048 47 H 2.675311 8.954788 7.711410 9.131702 8.198060 48 H 2.675982 8.049684 6.697019 8.348038 6.086843 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.942999 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359046 4.690385 43 H 6.815657 5.592483 6.666625 8.346202 9.352683 44 H 7.264374 8.337994 3.665572 4.669478 7.148535 45 H 8.005236 6.735925 7.466533 9.319501 11.188420 46 H 5.530270 4.931001 4.381824 6.019699 9.493497 47 H 9.738489 8.532556 8.828282 10.760039 13.291506 48 H 7.848841 7.210295 6.450130 8.087594 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609233 0.000000 44 H 5.814442 4.166836 9.292442 0.000000 45 H 11.663854 9.210741 2.258239 10.081039 0.000000 46 H 8.486095 7.979949 4.793828 7.412946 4.297529 47 H 13.212373 11.098873 4.705962 11.244898 2.453101 48 H 10.529116 10.123505 6.345217 8.946759 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686425205 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3564. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2166 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3564. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1636 1441. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 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 0.000000610 -0.000002861 -0.000002005 2 9 0.000000396 -0.000002052 -0.000000387 3 9 -0.000000215 0.000001385 0.000000291 4 8 -0.000000268 0.000001326 0.000000544 5 7 0.000000180 -0.000000931 0.000002769 6 7 0.000000147 -0.000000219 -0.000001435 7 7 -0.000000199 0.000000431 0.000003435 8 7 0.000000114 -0.000000881 0.000004923 9 7 -0.000000288 0.000002082 -0.000000607 10 6 0.000000012 0.000000075 0.000000211 11 6 0.000000075 -0.000000295 -0.000001479 12 6 0.000000175 -0.000001213 0.000001314 13 6 -0.000000036 0.000000423 0.000000231 14 6 -0.000000102 0.000001003 -0.000002525 15 6 0.000000085 -0.000001049 -0.000001449 16 6 0.000000031 -0.000000670 -0.000000110 17 6 -0.000000382 0.000001843 0.000000465 18 6 0.000000319 -0.000001118 -0.000001397 19 6 0.000000075 -0.000000351 -0.000000106 20 6 -0.000000446 0.000002178 0.000000568 21 6 0.000000129 -0.000001580 0.000003740 22 6 0.000000489 -0.000002604 -0.000001890 23 6 -0.000000212 0.000001069 0.000000267 24 6 0.000000089 -0.000000466 -0.000001377 25 6 -0.000000177 0.000000262 0.000004825 26 6 0.000000259 -0.000001288 -0.000001593 27 6 -0.000000126 0.000001015 -0.000000857 28 6 0.000000188 -0.000000615 -0.000001443 29 6 -0.000000266 0.000001659 -0.000000656 30 6 -0.000000080 0.000000869 -0.000000960 31 6 -0.000000445 0.000001446 -0.000000660 32 1 0.000000256 -0.000001203 -0.000001827 33 1 0.000000196 -0.000001313 0.000001306 34 1 0.000000386 -0.000002220 0.000000930 35 1 -0.000000276 0.000001859 -0.000002229 36 1 -0.000000209 0.000001443 -0.000002519 37 1 -0.000000027 0.000000638 -0.000003686 38 1 -0.000000287 0.000001436 0.000001676 39 1 -0.000000490 0.000002698 0.000000728 40 1 0.000000239 -0.000001227 -0.000000319 41 1 -0.000000612 0.000003299 0.000000800 42 1 0.000000401 -0.000002679 0.000003395 43 1 0.000000679 -0.000003495 -0.000002042 44 1 -0.000000341 0.000001135 0.000005652 45 1 0.000000483 -0.000002423 -0.000001937 46 1 -0.000000275 0.000001636 -0.000000671 47 1 0.000000252 -0.000001267 -0.000001601 48 1 -0.000000508 0.000002809 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000029 Search for a local minimum. Step number 57 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 57 DE= -2.41D-11 DEPred=-1.70D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00238 0.00268 0.00333 0.00516 Eigenvalues --- 0.00605 0.00976 0.01304 0.01469 0.01496 Eigenvalues --- 0.01801 0.01914 0.01956 0.02054 0.02067 Eigenvalues --- 0.02125 0.02132 0.02160 0.02164 0.02173 Eigenvalues --- 0.02178 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02292 0.02468 Eigenvalues --- 0.02506 0.02686 0.02909 0.03885 0.04754 Eigenvalues --- 0.04877 0.04946 0.05320 0.05595 0.05605 Eigenvalues --- 0.05690 0.05889 0.06187 0.06709 0.06996 Eigenvalues --- 0.07493 0.08183 0.08600 0.09334 0.12431 Eigenvalues --- 0.14564 0.15211 0.15574 0.15963 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16011 Eigenvalues --- 0.16029 0.16098 0.16130 0.16931 0.17337 Eigenvalues --- 0.17974 0.18782 0.20001 0.21691 0.21979 Eigenvalues --- 0.22610 0.22718 0.23359 0.23726 0.24102 Eigenvalues --- 0.24140 0.24604 0.24748 0.24926 0.25019 Eigenvalues --- 0.25101 0.25699 0.25869 0.26330 0.26909 Eigenvalues --- 0.27182 0.28246 0.29179 0.29502 0.30988 Eigenvalues --- 0.32192 0.32829 0.33636 0.34439 0.34487 Eigenvalues --- 0.34509 0.34541 0.34813 0.34966 0.35320 Eigenvalues --- 0.35395 0.35411 0.35449 0.35476 0.35541 Eigenvalues --- 0.35566 0.35618 0.35666 0.35971 0.36075 Eigenvalues --- 0.36290 0.41316 0.41855 0.42359 0.42480 Eigenvalues --- 0.42897 0.44207 0.44767 0.45593 0.46195 Eigenvalues --- 0.46594 0.46785 0.47327 0.47477 0.47590 Eigenvalues --- 0.47861 0.48705 0.49071 0.49979 0.52135 Eigenvalues --- 0.53108 0.54351 0.55858 0.56737 0.61107 Eigenvalues --- 0.63960 0.66796 1.26303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.56906853D-12. 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=T Rises=F RFO-DIIS coefs: 0.38538 0.61462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 0.00000 1.89092 A36 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0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 -0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 -0.00000 0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07194 A72 2.11027 0.00000 -0.00000 0.00000 0.00000 2.11027 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3.14010 D116 -0.00037 -0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.161236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717554 2.571035 2 9 0 -3.569020 -1.119685 1.742124 3 9 0 -7.011750 -1.113242 -1.426496 4 8 0 -0.871375 0.273052 -1.265559 5 7 0 -2.120321 2.042581 0.712801 6 7 0 1.547394 -1.021883 0.237518 7 7 0 -1.811942 2.737045 -0.404622 8 7 0 -3.472996 3.764855 0.721287 9 7 0 8.646043 0.961591 -1.665533 10 6 0 -1.558780 -0.215594 -0.141358 11 6 0 -0.888446 -1.567471 0.263000 12 6 0 -1.430069 0.804262 1.015041 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806245 -2.524849 -0.929112 15 6 0 0.476067 -1.387619 0.873747 16 6 0 -3.968786 -0.897412 0.469191 17 6 0 -3.518174 -0.259385 -1.770196 18 6 0 2.649622 -0.972645 1.061989 19 6 0 -5.304880 -1.123482 0.181534 20 6 0 -4.850661 -0.472860 -2.110414 21 6 0 -3.111898 2.667155 1.367490 22 6 0 2.402367 -1.318570 2.368226 23 6 0 -5.723347 -0.901795 -1.122323 24 6 0 3.944633 -0.566128 0.496870 25 6 0 -2.653380 3.757814 -0.355685 26 6 0 5.123528 -0.588508 1.258127 27 6 0 4.012526 -0.142282 -0.838894 28 6 0 6.332667 -0.196620 0.707979 29 6 0 5.216827 0.251329 -1.400564 30 6 0 6.386787 0.227287 -0.628466 31 6 0 7.632057 0.631949 -1.200402 32 1 0 -1.531295 -2.011220 1.029347 33 1 0 -0.370845 1.027307 1.166601 34 1 0 -1.849751 0.411558 1.941043 35 1 0 -0.150374 -2.115450 -1.698753 36 1 0 -1.797043 -2.689005 -1.360399 37 1 0 -0.407157 -3.490131 -0.606768 38 1 0 -1.063169 1.229300 -1.327854 39 1 0 -2.812918 0.067704 -2.525798 40 1 0 -5.990692 -1.460178 0.949715 41 1 0 -5.210857 -0.312634 -3.120341 42 1 0 -3.526559 2.297247 2.294916 43 1 0 3.085494 -1.356995 3.204657 44 1 0 -2.666575 4.519247 -1.123515 45 1 0 5.103911 -0.920254 2.290933 46 1 0 3.102731 -0.125505 -1.428261 47 1 0 7.237934 -0.218801 1.305228 48 1 0 5.257995 0.578734 -2.434047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.082002 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333957 8.719876 3.128345 4.803017 7 N 5.937868 4.750811 6.550338 2.774372 1.351300 8 N 7.162871 4.990999 6.397780 4.786302 2.189985 9 N 9.353280 12.851133 15.796473 9.550671 11.078790 10 C 3.865294 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678398 2.967378 6.386946 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918842 14 C 3.914420 4.091811 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257453 9.977697 4.400757 5.653837 19 C 6.535788 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965195 3.832684 6.107913 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143446 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636234 11.137369 5.196567 6.605728 25 C 7.079832 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722201 12.439755 6.561260 7.726147 27 C 4.975673 8.068260 11.082541 4.920065 6.692772 28 C 6.079266 9.998246 13.545097 7.484228 8.744544 29 C 6.293514 9.431187 12.304505 6.089738 7.842744 30 C 6.767551 10.322409 13.489057 7.286213 8.801430 31 C 8.192395 11.712848 14.749166 8.511252 10.037883 32 H 2.768475 2.335639 6.072308 3.304540 4.108584 33 H 3.280483 3.894756 7.443636 2.595156 2.073012 34 H 3.418393 2.310879 6.349140 3.355398 2.059616 35 H 4.381660 4.951598 6.939526 2.532280 5.194758 36 H 4.783732 3.902348 5.447988 3.104776 5.175962 37 H 3.818115 4.597139 7.066980 3.848512 5.940294 38 H 5.212539 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871831 3.461619 6.134076 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188433 6.698281 44 H 8.013491 6.389354 7.120202 4.612276 3.131186 45 H 4.435788 8.692566 12.674611 7.055258 7.966079 46 H 4.905846 7.453321 10.162596 3.997354 6.046901 47 H 6.778647 10.853236 14.536707 8.521253 9.645815 48 H 7.116989 9.911671 12.426769 6.247238 8.153836 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953504 2.254588 0.000000 9 N 7.612266 10.682302 12.665951 0.000000 10 C 3.231403 2.975143 4.500262 10.384955 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578357 2.428357 3.609010 10.427764 1.547233 13 C 4.673092 3.425792 4.413728 11.829567 1.535099 14 C 3.026475 5.382754 7.028212 10.101650 2.553336 15 C 1.298573 4.886927 6.493561 8.872161 2.558257 16 C 5.522446 4.315646 4.695327 12.928529 2.577940 17 C 5.502027 3.708721 4.733291 12.225789 2.548383 18 C 1.377346 5.984839 7.748964 6.865691 4.442051 19 C 6.853256 5.239070 5.248140 14.226293 3.868046 20 C 6.837348 4.737830 5.279652 13.580007 3.844457 21 C 6.049367 2.198897 1.323978 12.262029 3.605418 22 C 2.314934 6.472796 7.941884 7.775207 4.817183 23 C 7.397788 5.390300 5.499146 14.499884 4.333219 24 C 2.453921 6.697895 8.592380 5.395662 5.551374 25 C 6.390923 1.323776 1.353399 11.713732 4.126992 26 C 3.744087 7.869230 9.650917 4.833085 6.837460 27 C 2.830060 6.511801 8.586788 4.834392 5.615281 28 C 4.878650 8.728054 10.575656 3.510943 7.937044 29 C 4.215344 7.521588 9.610419 3.512008 6.907422 30 C 5.072482 8.577188 10.561797 2.592093 7.972795 31 C 6.467294 9.708440 11.697444 1.163263 9.290392 32 H 3.329280 4.968003 6.101488 10.939753 2.143730 33 H 2.956690 2.732893 4.161228 9.451432 2.160266 34 H 4.061692 3.303249 3.920119 11.111778 2.194168 35 H 2.797759 5.289829 7.174567 9.319133 2.831703 36 H 4.064222 5.509605 6.985310 11.066978 2.767778 37 H 3.259653 6.386861 7.987360 10.143926 3.502204 38 H 3.785929 1.919977 4.054046 9.718770 1.934198 39 H 5.275930 3.553410 4.964695 11.525922 2.708999 40 H 7.584331 6.075595 5.804477 15.064478 4.730885 41 H 7.579724 5.313031 5.865508 13.991204 4.713961 42 H 6.402695 3.228132 2.152452 12.870174 4.015215 43 H 3.358863 7.333003 8.684139 7.746889 5.836771 44 H 7.093241 2.103200 2.150051 11.871226 4.960903 45 H 4.107999 8.274713 9.898352 5.633974 7.127695 46 H 2.448956 5.778930 7.936980 5.653882 4.836726 47 H 5.845270 9.672687 11.442663 3.493067 8.914864 48 H 4.844357 7.665565 9.815177 3.495148 7.235731 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941258 5.570807 7.049671 5.332997 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171910 6.704367 8.343395 6.610268 4.731302 27 C 5.221577 5.827081 7.066205 5.376367 4.121959 28 C 7.363540 7.833015 9.447714 7.685362 5.978773 29 C 6.584060 7.093809 8.336214 6.648822 5.507581 30 C 7.546184 8.008574 9.450223 7.707422 6.308817 31 C 8.920648 9.330595 10.749534 9.013540 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630705 5.713422 3.427732 5.394069 7.032029 42 H 5.101408 2.874431 3.939332 6.406799 5.623075 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359226 6.877118 8.609991 6.919058 4.862488 46 H 4.568274 5.232635 6.222523 4.613686 3.713695 47 H 8.303205 8.732992 10.430753 8.661348 6.875693 48 H 7.046914 7.528431 8.586640 6.976537 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774564 4.309846 6.821773 4.537024 4.997881 22 C 6.661479 7.300769 1.373701 8.013821 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805585 1.470261 9.271653 9.174084 25 C 4.907326 4.345872 7.246301 5.580870 5.079934 26 C 9.131703 9.162864 2.511223 10.497472 10.528290 27 C 8.122971 7.588971 2.482009 9.424334 8.960030 28 C 10.328023 10.157971 3.780524 11.686262 11.536312 29 C 9.444103 8.757723 3.762024 10.728442 10.118432 30 C 10.474144 9.982417 4.273626 11.797277 11.356347 31 C 11.819731 11.200303 5.702437 13.128427 12.564512 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123966 4.788853 4.170149 5.118786 35 H 4.556739 3.846057 4.094836 5.575698 4.996025 36 H 3.357630 3.005541 5.346652 4.139243 3.846869 37 H 4.534874 4.633542 4.297253 5.496374 5.577598 38 H 4.024287 2.904979 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706033 4.802247 7.096303 4.396612 5.369699 43 H 7.580030 8.340405 2.220076 8.921445 9.592405 44 H 5.794192 4.896809 7.949796 6.364291 5.537629 45 H 9.253815 9.553527 2.745284 10.622325 10.893371 46 H 7.362236 6.631080 2.669138 8.618312 7.990146 47 H 11.258332 11.187213 4.656184 12.625502 12.564446 48 H 9.784748 8.841057 4.629541 11.014223 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075060 8.853523 0.000000 24 C 7.810680 2.539041 9.808378 0.000000 25 C 2.090242 7.664851 5.632441 7.934551 0.000000 26 C 8.856271 3.028205 11.109428 1.403498 9.054016 27 C 7.969849 3.776492 9.769566 1.403040 7.738123 28 C 9.891207 4.411627 12.214531 2.425657 9.875119 29 C 9.103077 4.958785 11.004296 2.426308 8.679134 30 C 10.008087 5.219717 12.172677 2.803570 9.708947 31 C 11.232484 6.624898 13.443410 4.232400 10.783079 32 H 4.949732 4.212607 4.840848 5.688375 6.038142 33 H 3.200442 3.825931 6.132690 4.648755 3.870787 34 H 2.647583 4.610459 5.110172 6.051147 4.137416 35 H 6.406698 4.867425 5.732648 4.897983 6.524117 36 H 6.152940 5.780639 4.320493 6.397101 6.580596 37 H 7.008957 4.632461 5.935247 5.357787 7.592185 38 H 3.678260 5.671207 5.128457 5.624167 3.141221 39 H 4.690867 7.285082 3.373465 7.429855 4.283895 40 H 5.049443 8.513264 2.162546 9.985743 6.330021 41 H 5.781470 9.439145 2.145188 9.847409 5.545499 42 H 1.081154 6.944902 5.170809 8.200646 3.149823 43 H 7.614239 1.080627 9.824747 2.948848 8.471835 44 H 3.135867 8.483309 6.223468 8.496749 1.081442 45 H 9.012312 2.731843 11.352540 2.165178 9.437398 46 H 7.364563 4.040697 8.865431 2.146876 7.025909 47 H 10.744843 5.071702 13.204328 3.408799 10.789356 48 H 9.426998 5.900525 11.158067 3.409678 8.775875 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393765 33 H 5.727772 4.960231 6.829744 6.197948 7.037605 34 H 7.077649 6.511611 8.297125 7.818474 8.629999 35 H 6.236083 4.686416 7.176636 5.873450 7.026266 36 H 7.691753 6.364657 8.751135 7.605364 8.718691 37 H 6.518107 5.549376 7.615839 6.801311 7.744504 38 H 6.947441 5.280435 7.802324 6.356105 7.549504 39 H 8.816795 7.033948 9.704067 8.110282 9.394674 40 H 11.152614 10.246968 12.390327 11.578496 12.591274 41 H 11.227047 9.502885 12.162337 10.583586 11.874607 42 H 9.177500 8.521143 10.292817 9.710260 10.540651 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614940 8.149923 10.323765 8.968830 10.031418 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354965 3.255477 0.000000 34 H 9.991091 2.608153 1.779345 0.000000 35 H 8.268179 3.059467 4.258613 4.745710 0.000000 36 H 9.998113 2.498180 4.714950 4.529436 1.776223 37 H 9.053888 2.475426 4.853184 4.878072 1.774293 38 H 8.716652 4.034416 2.596617 3.460216 3.486849 39 H 10.543839 4.313182 4.529721 4.582422 3.541088 40 H 13.949168 4.494019 6.149577 4.651185 6.446167 41 H 13.019940 5.800369 6.602956 6.118750 5.556936 42 H 11.811230 4.913820 3.583904 2.548084 6.842508 43 H 6.635636 5.145360 4.667424 5.392693 5.923642 44 H 11.008124 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841620 5.918621 7.088692 6.704745 46 H 4.597874 5.574043 4.486425 6.013960 3.823054 47 H 2.675310 8.954789 7.711389 9.131682 8.198066 48 H 2.675982 8.049684 6.696993 8.348018 6.086850 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704099 2.417850 0.000000 40 H 4.943008 6.141596 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419911 7.186388 4.509242 5.359051 4.690390 43 H 6.815656 5.592481 6.666632 8.346206 9.352677 44 H 7.264371 8.337993 3.665571 4.669480 7.148536 45 H 8.005241 6.735934 7.466530 9.319503 11.188414 46 H 5.530273 4.931011 4.381814 6.019702 9.493496 47 H 9.738495 8.532569 8.828274 10.760040 13.291499 48 H 7.848847 7.210309 6.450117 8.087595 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609229 0.000000 44 H 5.814444 4.166836 9.292448 0.000000 45 H 11.663856 9.210719 2.258238 10.081025 0.000000 46 H 8.486100 7.979928 4.793829 7.412926 4.297529 47 H 13.212375 11.098842 4.705961 11.244874 2.453101 48 H 10.529121 10.123475 6.345218 8.946727 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689641640 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 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 0.000000547 -0.000002860 -0.000001909 2 9 0.000000372 -0.000002053 -0.000000429 3 9 -0.000000296 0.000001363 0.000000262 4 8 -0.000000243 0.000001354 0.000000600 5 7 -0.000000030 -0.000000779 0.000002877 6 7 0.000000008 -0.000000275 -0.000001310 7 7 -0.000000085 0.000000319 0.000003500 8 7 0.000000031 -0.000001027 0.000005079 9 7 -0.000000427 0.000002026 -0.000000551 10 6 -0.000000075 0.000000086 0.000000166 11 6 0.000000097 -0.000000361 -0.000001463 12 6 0.000000196 -0.000001188 0.000001265 13 6 -0.000000126 0.000000415 0.000000166 14 6 -0.000000124 0.000000986 -0.000002544 15 6 0.000000326 -0.000000931 -0.000001616 16 6 0.000000204 -0.000000622 -0.000000133 17 6 -0.000000311 0.000001845 0.000000583 18 6 0.000000179 -0.000001133 -0.000001572 19 6 0.000000054 -0.000000378 -0.000000057 20 6 -0.000000368 0.000002203 0.000000533 21 6 0.000000242 -0.000001650 0.000003647 22 6 0.000000505 -0.000002584 -0.000001821 23 6 -0.000000197 0.000001065 0.000000260 24 6 0.000000146 -0.000000477 -0.000001277 25 6 -0.000000168 0.000000358 0.000004747 26 6 0.000000298 -0.000001271 -0.000001581 27 6 -0.000000189 0.000001020 -0.000000909 28 6 0.000000113 -0.000000650 -0.000001387 29 6 -0.000000266 0.000001668 -0.000000683 30 6 -0.000000154 0.000000826 -0.000000920 31 6 -0.000000139 0.000001553 -0.000000792 32 1 0.000000267 -0.000001204 -0.000001817 33 1 0.000000219 -0.000001328 0.000001314 34 1 0.000000383 -0.000002220 0.000000921 35 1 -0.000000289 0.000001853 -0.000002212 36 1 -0.000000191 0.000001439 -0.000002514 37 1 -0.000000028 0.000000641 -0.000003694 38 1 -0.000000302 0.000001427 0.000001661 39 1 -0.000000527 0.000002703 0.000000751 40 1 0.000000230 -0.000001243 -0.000000304 41 1 -0.000000628 0.000003298 0.000000798 42 1 0.000000424 -0.000002636 0.000003298 43 1 0.000000698 -0.000003498 -0.000002011 44 1 -0.000000344 0.000001175 0.000005630 45 1 0.000000485 -0.000002427 -0.000001955 46 1 -0.000000291 0.000001641 -0.000000666 47 1 0.000000278 -0.000001280 -0.000001601 48 1 -0.000000506 0.000002814 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000022 Search for a local minimum. Step number 58 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 58 DE= -2.14D-11 DEPred=-4.16D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00219 0.00249 0.00336 0.00515 Eigenvalues --- 0.00605 0.00977 0.01318 0.01470 0.01493 Eigenvalues --- 0.01800 0.01904 0.01953 0.02054 0.02066 Eigenvalues --- 0.02125 0.02132 0.02159 0.02162 0.02173 Eigenvalues --- 0.02178 0.02191 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02293 0.02468 Eigenvalues --- 0.02506 0.02684 0.02908 0.03885 0.04785 Eigenvalues --- 0.04880 0.04943 0.05319 0.05597 0.05616 Eigenvalues --- 0.05691 0.05887 0.06193 0.06716 0.07006 Eigenvalues --- 0.07488 0.08169 0.08616 0.09335 0.12440 Eigenvalues --- 0.14615 0.15285 0.15654 0.15965 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16011 Eigenvalues --- 0.16031 0.16098 0.16132 0.16957 0.17363 Eigenvalues --- 0.17955 0.18728 0.20105 0.21883 0.21991 Eigenvalues --- 0.22650 0.22779 0.23374 0.23730 0.24134 Eigenvalues --- 0.24171 0.24622 0.24758 0.24929 0.25021 Eigenvalues --- 0.25102 0.25713 0.25872 0.26348 0.26937 Eigenvalues --- 0.27219 0.28306 0.29244 0.29503 0.31025 Eigenvalues --- 0.32247 0.32926 0.33747 0.34438 0.34488 Eigenvalues --- 0.34517 0.34545 0.34817 0.35003 0.35335 Eigenvalues --- 0.35396 0.35413 0.35457 0.35479 0.35541 Eigenvalues --- 0.35567 0.35617 0.35706 0.36005 0.36083 Eigenvalues --- 0.36309 0.41335 0.41878 0.42356 0.42567 Eigenvalues --- 0.42890 0.44306 0.44865 0.45611 0.46245 Eigenvalues --- 0.46628 0.46903 0.47336 0.47480 0.47597 Eigenvalues --- 0.47873 0.48733 0.49197 0.50046 0.52181 Eigenvalues --- 0.53140 0.54361 0.55892 0.56765 0.61163 Eigenvalues --- 0.63977 0.66839 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.26538557D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.81967814D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 0.00000 0.00000 -0.00000 -0.00000 -3.13158 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.125941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717524 2.571041 2 9 0 -3.569025 -1.119699 1.742115 3 9 0 -7.011740 -1.113254 -1.426522 4 8 0 -0.871373 0.273072 -1.265545 5 7 0 -2.120340 2.042582 0.712820 6 7 0 1.547399 -1.021876 0.237518 7 7 0 -1.811960 2.737056 -0.404596 8 7 0 -3.473030 3.764845 0.721309 9 7 0 8.646058 0.961539 -1.665555 10 6 0 -1.558781 -0.215584 -0.141351 11 6 0 -0.888442 -1.567460 0.263002 12 6 0 -1.430082 0.804265 1.015055 13 6 0 -3.037042 -0.461439 -0.474263 14 6 0 -0.806238 -2.524833 -0.929114 15 6 0 0.476071 -1.387604 0.873749 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518167 -0.259374 -1.770199 18 6 0 2.649626 -0.972633 1.061989 19 6 0 -5.304877 -1.123496 0.181516 20 6 0 -4.850652 -0.472855 -2.110425 21 6 0 -3.111927 2.667143 1.367506 22 6 0 2.402369 -1.318544 2.368230 23 6 0 -5.723340 -0.901802 -1.122341 24 6 0 3.944639 -0.566127 0.496866 25 6 0 -2.653406 3.757818 -0.355658 26 6 0 5.123530 -0.588483 1.258131 27 6 0 4.012539 -0.142317 -0.838909 28 6 0 6.332672 -0.196609 0.707979 29 6 0 5.216842 0.251280 -1.400583 30 6 0 6.386798 0.227262 -0.628479 31 6 0 7.632070 0.631908 -1.200419 32 1 0 -1.531289 -2.011215 1.029348 33 1 0 -0.370860 1.027317 1.166621 34 1 0 -1.849764 0.411554 1.941052 35 1 0 -0.150370 -2.115429 -1.698754 36 1 0 -1.797035 -2.688994 -1.360400 37 1 0 -0.407143 -3.490114 -0.606773 38 1 0 -1.063173 1.229320 -1.327836 39 1 0 -2.812909 0.067724 -2.525795 40 1 0 -5.990691 -1.460202 0.949692 41 1 0 -5.210843 -0.312624 -3.120352 42 1 0 -3.526591 2.297224 2.294926 43 1 0 3.085496 -1.356965 3.204661 44 1 0 -2.666603 4.519256 -1.123483 45 1 0 5.103908 -0.920199 2.290947 46 1 0 3.102746 -0.125558 -1.428281 47 1 0 7.237935 -0.218772 1.305232 48 1 0 5.258015 0.578657 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081988 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333965 8.719876 3.128346 4.803033 7 N 5.937852 4.750811 6.550338 2.774374 1.351300 8 N 7.162856 4.990995 6.397772 4.786301 2.189984 9 N 9.353281 12.851149 15.796473 9.550681 11.078838 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678384 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914427 4.091804 6.383434 2.818813 5.028329 15 C 1.750525 4.145918 7.837973 3.024901 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481339 17 C 6.259745 3.616504 3.612793 2.746579 3.663101 18 C 2.538324 6.257462 9.977698 4.400754 5.653850 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965181 3.832681 6.107907 4.205308 1.342362 22 C 1.712523 6.007421 10.152228 5.143438 5.873027 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636245 11.137370 5.196568 6.605752 25 C 7.079817 5.387874 6.623380 4.018332 2.089938 26 C 4.704441 8.722210 12.439755 6.561256 7.726158 27 C 4.975674 8.068276 11.082542 4.920077 6.692821 28 C 6.079266 9.998257 13.545097 7.484227 8.744564 29 C 6.293515 9.431204 12.304505 6.089752 7.842798 30 C 6.767551 10.322424 13.489058 7.286220 8.801469 31 C 8.192396 11.712864 14.749166 8.511260 10.037927 32 H 2.768476 2.335639 6.072312 3.304541 4.108581 33 H 3.280465 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349141 3.355398 2.059616 35 H 4.381667 4.951592 6.939514 2.532282 5.194759 36 H 4.783737 3.902337 5.447979 3.104784 5.175962 37 H 3.818127 4.597134 7.066976 3.848514 5.940294 38 H 5.212526 4.606711 6.393969 0.977280 2.437884 39 H 6.469518 4.494079 4.498143 2.323782 3.855950 40 H 6.937101 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871819 3.461613 6.134069 4.881018 2.132005 43 H 2.447239 6.817476 11.111319 6.188423 6.698277 44 H 8.013474 6.389353 7.120198 4.612277 3.131186 45 H 4.435788 8.692571 12.674611 7.055248 7.966073 46 H 4.905846 7.453339 10.162597 3.997376 6.046964 47 H 6.778647 10.853245 14.536706 8.521249 9.645827 48 H 7.116989 9.911691 12.426770 6.247259 8.153903 6 7 8 9 10 6 N 0.000000 7 N 5.082044 0.000000 8 N 6.953522 2.254588 0.000000 9 N 7.612266 10.682351 12.666015 0.000000 10 C 3.231409 2.975144 4.500260 10.384969 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578373 2.428357 3.609010 10.427800 1.547233 13 C 4.673095 3.425792 4.413723 11.829576 1.535099 14 C 3.026469 5.382757 7.028209 10.101635 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315646 4.695322 12.928540 2.577940 17 C 5.502027 3.708721 4.733285 12.225791 2.548383 18 C 1.377346 5.984848 7.748979 6.865691 4.442054 19 C 6.853258 5.239070 5.248134 14.226301 3.868046 20 C 6.837347 4.737829 5.279645 13.580006 3.844457 21 C 6.049385 2.198897 1.323978 12.262087 3.605416 22 C 2.314934 6.472791 7.941883 7.775208 4.817180 23 C 7.397788 5.390300 5.499139 14.499887 4.333218 24 C 2.453921 6.697916 8.592410 5.395663 5.551381 25 C 6.390939 1.323776 1.353400 11.713791 4.126991 26 C 3.744087 7.869237 9.650932 4.833086 6.837462 27 C 2.830059 6.511851 8.586847 4.834392 5.615297 28 C 4.878651 8.728071 10.575683 3.510944 7.937049 29 C 4.215343 7.521644 9.610486 3.512008 6.907438 30 C 5.072482 8.577227 10.561848 2.592093 7.972806 31 C 6.467294 9.708485 11.697503 1.163263 9.290405 32 H 3.329280 4.968002 6.101484 10.939751 2.143730 33 H 2.956711 2.732892 4.161229 9.451474 2.160266 34 H 4.061708 3.303249 3.920118 11.111813 2.194169 35 H 2.797754 5.289833 7.174565 9.319120 2.831702 36 H 4.064217 5.509609 6.985306 11.066965 2.767779 37 H 3.259641 6.386863 7.987358 10.143899 3.502204 38 H 3.785935 1.919980 4.054047 9.718793 1.934198 39 H 5.275928 3.553409 4.964690 11.525921 2.708999 40 H 7.584334 6.075595 5.804471 15.064487 4.730885 41 H 7.579721 5.313030 5.865501 13.991199 4.713961 42 H 6.402713 3.228132 2.152452 12.870232 4.015212 43 H 3.358864 7.332995 8.684137 7.746891 5.836767 44 H 7.093256 2.103200 2.150051 11.871288 4.960903 45 H 4.108000 8.274702 9.898347 5.633974 7.127691 46 H 2.448955 5.778998 7.937053 5.653882 4.836748 47 H 5.845271 9.672695 11.442681 3.493067 8.914866 48 H 4.844356 7.665638 9.815263 3.495148 7.235752 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072616 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821704 4.490068 17 C 3.572177 3.639927 1.397055 3.632395 4.921107 18 C 3.675613 4.450122 5.912663 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840971 5.828233 20 C 4.746621 4.806241 2.442609 4.686512 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181646 6.530931 24 C 4.941258 5.570827 7.049675 5.332989 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171911 6.704376 8.343396 6.610267 4.731302 27 C 5.221576 5.827119 7.066215 5.376349 4.121959 28 C 7.363540 7.833032 9.447717 7.685358 5.978773 29 C 6.584059 7.093850 8.336225 6.648803 5.507581 30 C 7.546183 8.008604 9.450230 7.707410 6.308817 31 C 8.920647 9.330629 10.749542 9.013527 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128197 35 H 2.166450 4.186530 3.545128 1.090927 2.745893 36 H 2.172283 4.240319 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784001 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948966 40 H 5.149368 5.092273 3.427713 5.616218 6.467615 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101405 2.874430 3.939326 6.406793 5.623078 43 H 4.948722 5.464040 7.198744 5.796344 3.499027 44 H 6.490940 4.461331 5.036470 7.288204 6.982572 45 H 6.359227 6.877114 8.609989 6.919065 4.862489 46 H 4.568272 5.232685 6.222537 4.613659 3.713694 47 H 8.303205 8.733002 10.430755 8.661347 6.875693 48 H 7.046912 7.528481 8.586654 6.976512 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645334 6.824346 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309841 6.821789 4.537019 4.997875 22 C 6.661482 7.300766 1.373701 8.013826 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805585 1.470261 9.271658 9.174083 25 C 4.907323 4.345868 7.246312 5.580867 5.079930 26 C 9.131708 9.162861 2.511223 10.497476 10.528287 27 C 8.122982 7.588975 2.482009 9.424342 8.960031 28 C 10.328030 10.157969 3.780524 11.686266 11.536309 29 C 9.444115 8.757727 3.762024 10.728450 10.118433 30 C 10.474153 9.982418 4.273626 11.797284 11.356346 31 C 11.819741 11.200305 5.702437 13.128435 12.564512 32 H 2.737831 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624097 5.471833 5.749615 34 H 2.893107 4.123967 4.788866 4.170150 5.118786 35 H 4.556731 3.846050 4.094834 5.575687 4.996015 36 H 3.357620 3.005542 5.346650 4.139232 3.846866 37 H 4.534870 4.633541 4.297246 5.496369 5.577597 38 H 4.024287 2.904977 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654792 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706026 4.802241 7.096320 4.396605 5.369692 43 H 7.580034 8.340402 2.220076 8.921450 9.592404 44 H 5.794190 4.896806 7.949806 6.364288 5.537625 45 H 9.253817 9.553522 2.745284 10.622327 10.893367 46 H 7.362249 6.631087 2.669138 8.618321 7.990149 47 H 11.258337 11.187210 4.656184 12.625506 12.564442 48 H 9.784761 8.841063 4.629541 11.014233 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075055 8.853525 0.000000 24 C 7.810709 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632437 7.934576 0.000000 26 C 8.856287 3.028205 11.109428 1.403498 9.054026 27 C 7.969903 3.776493 9.769569 1.403040 7.738179 28 C 9.891233 4.411627 12.214531 2.425657 9.875141 29 C 9.103138 4.958786 11.004299 2.426308 8.679199 30 C 10.008134 5.219717 12.172679 2.803571 9.708993 31 C 11.232537 6.624899 13.443412 4.232401 10.783133 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648780 3.870787 34 H 2.647582 4.610462 5.110173 6.051169 4.137415 35 H 6.406697 4.867429 5.732637 4.897978 6.524119 36 H 6.152935 5.780641 4.320485 6.397095 6.580597 37 H 7.008955 4.632464 5.935243 5.357773 7.592185 38 H 3.678261 5.671199 5.128456 5.624175 3.141222 39 H 4.690862 7.285077 3.373465 7.429852 4.283892 40 H 5.049438 8.513270 2.162547 9.985750 6.330019 41 H 5.781465 9.439142 2.145188 9.847405 5.545495 42 H 1.081154 6.944906 5.170802 8.200675 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471828 44 H 3.135867 8.483303 6.223464 8.496773 1.081442 45 H 9.012309 2.731843 11.352540 2.165178 9.437388 46 H 7.364630 4.040698 8.865435 2.146876 7.025982 47 H 10.744861 5.071702 13.204328 3.408799 10.789368 48 H 9.427074 5.900526 11.158071 3.409678 8.775959 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141432 8.077001 7.520686 8.393763 33 H 5.727783 4.960280 6.829764 6.197998 7.037642 34 H 7.077661 6.511648 8.297144 7.818513 8.630030 35 H 6.236085 4.686397 7.176633 5.873431 7.026255 36 H 7.691753 6.364642 8.751132 7.605347 8.718680 37 H 6.518103 5.549344 7.615829 6.801278 7.744481 38 H 6.947440 5.280463 7.802328 6.356134 7.549522 39 H 8.816789 7.033949 9.704062 8.110284 9.394673 40 H 11.152620 10.246976 12.390333 11.578505 12.591282 41 H 11.227042 9.502882 12.162332 10.583583 11.874603 42 H 9.177518 8.521195 10.292846 9.710320 10.540699 43 H 2.921152 4.322643 4.257229 5.323286 5.301069 44 H 9.614949 8.149980 10.323786 8.968896 10.031465 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355005 3.255474 0.000000 34 H 9.991125 2.608149 1.779345 0.000000 35 H 8.268167 3.059467 4.258619 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529433 1.776223 37 H 9.053863 2.475427 4.853187 4.878072 1.774293 38 H 8.716673 4.034416 2.596617 3.460217 3.486851 39 H 10.543838 4.313187 4.529720 4.582422 3.541083 40 H 13.949176 4.494022 6.149578 4.651187 6.446157 41 H 13.019935 5.800374 6.602955 6.118750 5.556927 42 H 11.811284 4.913814 3.583906 2.548083 6.842504 43 H 6.635638 5.145360 4.667419 5.392695 5.923646 44 H 11.008181 6.969265 4.765359 5.189587 7.119087 45 H 4.581514 6.841622 5.918615 7.088692 6.704754 46 H 4.597874 5.574040 4.486488 6.014005 3.823024 47 H 2.675311 8.954789 7.711401 9.131695 8.198067 48 H 2.675982 8.049681 6.697054 8.348065 6.086823 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160639 4.704101 2.417848 0.000000 40 H 4.942995 6.141590 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774293 2.499650 4.300041 42 H 6.419903 7.186383 4.509242 5.359046 4.690383 43 H 6.815658 5.592485 6.666622 8.346200 9.352685 44 H 7.264375 8.337994 3.665573 4.669478 7.148533 45 H 8.005248 6.735944 7.466519 9.319495 11.188418 46 H 5.530251 4.930967 4.381856 6.019707 9.493505 47 H 9.738495 8.532565 8.828273 10.760034 13.291505 48 H 7.848825 7.210266 6.450158 8.087600 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814440 4.166836 9.292439 0.000000 45 H 11.663850 9.210719 2.258236 10.081013 0.000000 46 H 8.486099 7.979991 4.793831 7.413001 4.297529 47 H 13.212369 11.098863 4.705961 11.244884 2.453101 48 H 10.529119 10.123548 6.345220 8.946817 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684507731 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2256 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2627 2175. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 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 0.000000597 -0.000002842 -0.000002028 2 9 0.000000397 -0.000002043 -0.000000432 3 9 -0.000000199 0.000001383 0.000000300 4 8 -0.000000300 0.000001356 0.000000542 5 7 0.000000263 -0.000000948 0.000002651 6 7 0.000000220 -0.000000204 -0.000001407 7 7 -0.000000254 0.000000466 0.000003481 8 7 0.000000056 -0.000000758 0.000004869 9 7 -0.000000314 0.000002079 -0.000000591 10 6 0.000000060 0.000000095 0.000000175 11 6 0.000000082 -0.000000300 -0.000001482 12 6 0.000000152 -0.000001176 0.000001293 13 6 0.000000004 0.000000442 0.000000230 14 6 -0.000000106 0.000000979 -0.000002527 15 6 0.000000066 -0.000001072 -0.000001410 16 6 -0.000000005 -0.000000711 0.000000026 17 6 -0.000000416 0.000001852 0.000000401 18 6 0.000000309 -0.000001127 -0.000001414 19 6 0.000000074 -0.000000347 -0.000000122 20 6 -0.000000484 0.000002162 0.000000590 21 6 0.000000139 -0.000001616 0.000003768 22 6 0.000000552 -0.000002593 -0.000001912 23 6 -0.000000183 0.000001084 0.000000220 24 6 0.000000108 -0.000000468 -0.000001357 25 6 -0.000000117 0.000000180 0.000004828 26 6 0.000000161 -0.000001318 -0.000001602 27 6 -0.000000164 0.000000991 -0.000000767 28 6 0.000000177 -0.000000681 -0.000001279 29 6 -0.000000411 0.000001677 -0.000000742 30 6 -0.000000172 0.000000844 -0.000000932 31 6 -0.000000184 0.000001527 -0.000000784 32 1 0.000000239 -0.000001210 -0.000001825 33 1 0.000000203 -0.000001318 0.000001310 34 1 0.000000377 -0.000002252 0.000000961 35 1 -0.000000274 0.000001867 -0.000002226 36 1 -0.000000218 0.000001440 -0.000002528 37 1 -0.000000029 0.000000644 -0.000003681 38 1 -0.000000281 0.000001413 0.000001709 39 1 -0.000000485 0.000002697 0.000000730 40 1 0.000000238 -0.000001227 -0.000000323 41 1 -0.000000601 0.000003298 0.000000816 42 1 0.000000370 -0.000002701 0.000003444 43 1 0.000000657 -0.000003488 -0.000002063 44 1 -0.000000348 0.000001131 0.000005665 45 1 0.000000495 -0.000002429 -0.000001972 46 1 -0.000000262 0.000001661 -0.000000670 47 1 0.000000300 -0.000001279 -0.000001607 48 1 -0.000000489 0.000002838 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005665 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 59 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 59 DE= 1.77D-11 DEPred=-3.13D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00241 0.00295 0.00340 0.00512 Eigenvalues --- 0.00603 0.00976 0.01303 0.01471 0.01495 Eigenvalues --- 0.01802 0.01905 0.01956 0.02054 0.02067 Eigenvalues --- 0.02125 0.02131 0.02161 0.02163 0.02173 Eigenvalues --- 0.02179 0.02191 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02467 Eigenvalues --- 0.02506 0.02689 0.02911 0.03884 0.04780 Eigenvalues --- 0.04882 0.04946 0.05319 0.05596 0.05607 Eigenvalues --- 0.05691 0.05891 0.06185 0.06714 0.07010 Eigenvalues --- 0.07494 0.08176 0.08607 0.09335 0.12413 Eigenvalues --- 0.14584 0.15199 0.15623 0.15964 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16030 0.16097 0.16129 0.16971 0.17380 Eigenvalues --- 0.17944 0.18754 0.20118 0.21764 0.21979 Eigenvalues --- 0.22617 0.22713 0.23376 0.23690 0.24124 Eigenvalues --- 0.24152 0.24609 0.24754 0.24931 0.25021 Eigenvalues --- 0.25101 0.25706 0.25866 0.26314 0.26939 Eigenvalues --- 0.27220 0.28269 0.29267 0.29506 0.30971 Eigenvalues --- 0.32237 0.32858 0.33761 0.34438 0.34485 Eigenvalues --- 0.34521 0.34545 0.34817 0.34978 0.35318 Eigenvalues --- 0.35397 0.35415 0.35448 0.35482 0.35542 Eigenvalues --- 0.35566 0.35618 0.35682 0.35996 0.36081 Eigenvalues --- 0.36319 0.41289 0.41842 0.42357 0.42497 Eigenvalues --- 0.42904 0.44211 0.44778 0.45597 0.46243 Eigenvalues --- 0.46636 0.46970 0.47333 0.47479 0.47607 Eigenvalues --- 0.47852 0.48726 0.49127 0.50052 0.52051 Eigenvalues --- 0.53106 0.54350 0.55831 0.56743 0.61184 Eigenvalues --- 0.63978 0.66847 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.28705713D-12. 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=T Rises=F RFO-DIIS coefs: 0.08430 0.91570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 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3.14087 D98 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 -0.00000 0.00000 0.01057 D103 0.00373 0.00000 0.00000 -0.00000 0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 -0.00000 0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00297 -0.00000 -0.00000 0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D111 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.971675D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717530 2.571042 2 9 0 -3.569024 -1.119693 1.742119 3 9 0 -7.011742 -1.113253 -1.426514 4 8 0 -0.871374 0.273065 -1.265549 5 7 0 -2.120334 2.042583 0.712812 6 7 0 1.547398 -1.021878 0.237519 7 7 0 -1.811954 2.737052 -0.404607 8 7 0 -3.473021 3.764848 0.721296 9 7 0 8.646053 0.961556 -1.665548 10 6 0 -1.558781 -0.215587 -0.141352 11 6 0 -0.888444 -1.567463 0.263004 12 6 0 -1.430079 0.804266 1.015050 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806240 -2.524839 -0.929110 15 6 0 0.476070 -1.387607 0.873750 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518169 -0.259380 -1.770198 18 6 0 2.649625 -0.972636 1.061990 19 6 0 -5.304878 -1.123492 0.181522 20 6 0 -4.850654 -0.472859 -2.110422 21 6 0 -3.111920 2.667147 1.367497 22 6 0 2.402369 -1.318549 2.368230 23 6 0 -5.723341 -0.901802 -1.122336 24 6 0 3.944637 -0.566127 0.496868 25 6 0 -2.653398 3.757816 -0.355671 26 6 0 5.123532 -0.588505 1.258126 27 6 0 4.012532 -0.142292 -0.838900 28 6 0 6.332673 -0.196626 0.707974 29 6 0 5.216835 0.251309 -1.400573 30 6 0 6.386794 0.227270 -0.628475 31 6 0 7.632066 0.631921 -1.200414 32 1 0 -1.531291 -2.011215 1.029351 33 1 0 -0.370856 1.027315 1.166614 34 1 0 -1.849761 0.411557 1.941049 35 1 0 -0.150372 -2.115437 -1.698751 36 1 0 -1.797038 -2.688999 -1.360396 37 1 0 -0.407147 -3.490120 -0.606767 38 1 0 -1.063171 1.229312 -1.327842 39 1 0 -2.812911 0.067715 -2.525796 40 1 0 -5.990692 -1.460194 0.949699 41 1 0 -5.210846 -0.312631 -3.120349 42 1 0 -3.526584 2.297233 2.294919 43 1 0 3.085496 -1.356969 3.204661 44 1 0 -2.666594 4.519252 -1.123498 45 1 0 5.103914 -0.920242 2.290934 46 1 0 3.102737 -0.125517 -1.428267 47 1 0 7.237940 -0.218806 1.305223 48 1 0 5.258004 0.578705 -2.434059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719876 3.128345 4.803028 7 N 5.937857 4.750812 6.550339 2.774373 1.351300 8 N 7.162862 4.990996 6.397774 4.786301 2.189984 9 N 9.353280 12.851145 15.796472 9.550677 11.078823 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678389 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091806 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257460 9.977698 4.400754 5.653847 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007420 10.152228 5.143440 5.873028 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636242 11.137369 5.196567 6.605746 25 C 7.079822 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722210 12.439756 6.561259 7.726162 27 C 4.975673 8.068269 11.082540 4.920070 6.692798 28 C 6.079266 9.998256 13.545098 7.484229 8.744565 29 C 6.293515 9.431198 12.304504 6.089744 7.842775 30 C 6.767551 10.322420 13.489057 7.286217 8.801457 31 C 8.192396 11.712859 14.749165 8.511257 10.037914 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951593 6.939517 2.532282 5.194759 36 H 4.783736 3.902340 5.447981 3.104782 5.175962 37 H 3.818123 4.597135 7.066977 3.848514 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461615 6.134070 4.881018 2.132005 43 H 2.447239 6.817475 11.111319 6.188425 6.698279 44 H 8.013479 6.389354 7.120200 4.612277 3.131186 45 H 4.435787 8.692574 12.674613 7.055254 7.966088 46 H 4.905846 7.453330 10.162594 3.997361 6.046929 47 H 6.778647 10.853246 14.536707 8.521254 9.645834 48 H 7.116989 9.911682 12.426767 6.247247 8.153871 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612266 10.682335 12.665995 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427789 1.547233 13 C 4.673094 3.425792 4.413724 11.829573 1.535099 14 C 3.026471 5.382756 7.028209 10.101640 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522449 4.315646 4.695323 12.928536 2.577940 17 C 5.502026 3.708721 4.733286 12.225790 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226299 3.868046 20 C 6.837347 4.737830 5.279646 13.580006 3.844457 21 C 6.049380 2.198897 1.323978 12.262069 3.605416 22 C 2.314934 6.472792 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499140 14.499885 4.333218 24 C 2.453921 6.697909 8.592402 5.395662 5.551379 25 C 6.390934 1.323776 1.353400 11.713772 4.126991 26 C 3.744087 7.869242 9.650937 4.833086 6.837464 27 C 2.830060 6.511826 8.586820 4.834392 5.615289 28 C 4.878650 8.728072 10.575684 3.510944 7.937050 29 C 4.215344 7.521618 9.610457 3.512008 6.907431 30 C 5.072482 8.577214 10.561833 2.592093 7.972802 31 C 6.467294 9.708470 11.697485 1.163263 9.290401 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956705 2.732892 4.161229 9.451461 2.160266 34 H 4.061704 3.303249 3.920118 11.111803 2.194169 35 H 2.797755 5.289832 7.174565 9.319125 2.831702 36 H 4.064219 5.509609 6.985307 11.066970 2.767779 37 H 3.259644 6.386863 7.987358 10.143908 3.502204 38 H 3.785932 1.919979 4.054046 9.718784 1.934199 39 H 5.275928 3.553410 4.964690 11.525920 2.708999 40 H 7.584333 6.075596 5.804472 15.064484 4.730885 41 H 7.579721 5.313031 5.865502 13.991199 4.713961 42 H 6.402709 3.228132 2.152452 12.870215 4.015213 43 H 3.358864 7.332997 8.684139 7.746890 5.836768 44 H 7.093251 2.103200 2.150051 11.871268 4.960903 45 H 4.107998 8.274719 9.898366 5.633975 7.127696 46 H 2.448956 5.778959 7.937012 5.653882 4.836736 47 H 5.845270 9.672703 11.442690 3.493067 8.914869 48 H 4.844357 7.665601 9.815221 3.495148 7.235741 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450120 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570822 7.049673 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704380 8.343397 6.610263 4.731301 27 C 5.221577 5.827102 7.066209 5.376359 4.121959 28 C 7.363540 7.833032 9.447718 7.685356 5.978772 29 C 6.584060 7.093832 8.336219 6.648813 5.507581 30 C 7.546183 8.008595 9.450227 7.707414 6.308817 31 C 8.920648 9.330619 10.749539 9.013531 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874431 3.939327 6.406794 5.623078 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359225 6.877126 8.609993 6.919056 4.862487 46 H 4.568274 5.232658 6.222528 4.613676 3.713696 47 H 8.303204 8.733007 10.430757 8.661343 6.875693 48 H 7.046914 7.528457 8.586646 6.976526 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774560 4.309841 6.821785 4.537020 4.997875 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907324 4.345869 7.246309 5.580869 5.079931 26 C 9.131709 9.162863 2.511223 10.497477 10.528289 27 C 8.122976 7.588971 2.482009 9.424338 8.960028 28 C 10.328029 10.157970 3.780523 11.686266 11.536310 29 C 9.444110 8.757723 3.762024 10.728446 10.118430 30 C 10.474151 9.982417 4.273626 11.797282 11.356346 31 C 11.819738 11.200304 5.702437 13.128432 12.564511 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624094 5.471833 5.749616 34 H 2.893107 4.123966 4.788863 4.170149 5.118786 35 H 4.556733 3.846051 4.094834 5.575690 4.996017 36 H 3.357622 3.005542 5.346650 4.139235 3.846867 37 H 4.534871 4.633542 4.297247 5.496370 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706027 4.802241 7.096317 4.396605 5.369693 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896807 7.949803 6.364289 5.537627 45 H 9.253820 9.553525 2.745284 10.622329 10.893370 46 H 7.362241 6.631080 2.669138 8.618315 7.990144 47 H 11.258338 11.187213 4.656184 12.625507 12.564444 48 H 9.784754 8.841058 4.629541 11.014227 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075056 8.853525 0.000000 24 C 7.810701 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934569 0.000000 26 C 8.856292 3.028205 11.109429 1.403498 9.054032 27 C 7.969878 3.776492 9.769566 1.403040 7.738152 28 C 9.891233 4.411627 12.214532 2.425657 9.875142 29 C 9.103112 4.958785 11.004296 2.426308 8.679170 30 C 10.008121 5.219717 12.172678 2.803570 9.708979 31 C 11.232522 6.624899 13.443411 4.232401 10.783116 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825930 6.132690 4.648774 3.870787 34 H 2.647582 4.610462 5.110173 6.051163 4.137415 35 H 6.406697 4.867427 5.732639 4.897979 6.524118 36 H 6.152936 5.780640 4.320487 6.397096 6.580597 37 H 7.008955 4.632462 5.935244 5.357777 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141222 39 H 4.690862 7.285078 3.373465 7.429852 4.283893 40 H 5.049439 8.513270 2.162547 9.985748 6.330020 41 H 5.781465 9.439143 2.145188 9.847405 5.545496 42 H 1.081154 6.944907 5.170803 8.200668 3.149823 43 H 7.614240 1.080627 9.824749 2.948848 8.471830 44 H 3.135867 8.483305 6.223466 8.496766 1.081442 45 H 9.012326 2.731843 11.352542 2.165178 9.437407 46 H 7.364593 4.040697 8.865431 2.146876 7.025940 47 H 10.744868 5.071702 13.204330 3.408799 10.789377 48 H 9.427038 5.900525 11.158067 3.409678 8.775917 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141433 8.077000 7.520688 8.393764 33 H 5.727787 4.960258 6.829764 6.197978 7.037631 34 H 7.077664 6.511632 8.297143 7.818497 8.630021 35 H 6.236080 4.686407 7.176631 5.873441 7.026258 36 H 7.691750 6.364651 8.751130 7.605356 8.718683 37 H 6.518098 5.549360 7.615827 6.801294 7.744488 38 H 6.947444 5.280447 7.802330 6.356119 7.549516 39 H 8.816792 7.033946 9.704064 8.110281 9.394672 40 H 11.152620 10.246972 12.390333 11.578500 12.591280 41 H 11.227044 9.502880 12.162333 10.583581 11.874603 42 H 9.177523 8.521172 10.292845 9.710296 10.540685 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614955 8.149951 10.323787 8.968865 10.031450 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354993 3.255475 0.000000 34 H 9.991116 2.608150 1.779345 0.000000 35 H 8.268171 3.059467 4.258618 4.745711 0.000000 36 H 9.998105 2.498180 4.714952 4.529434 1.776223 37 H 9.053871 2.475427 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486851 39 H 10.543837 4.313186 4.529720 4.582422 3.541084 40 H 13.949174 4.494021 6.149578 4.651186 6.446159 41 H 13.019935 5.800373 6.602956 6.118750 5.556929 42 H 11.811269 4.913816 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392695 5.923645 44 H 11.008162 6.969266 4.765359 5.189587 7.119086 45 H 4.581515 6.841619 5.918630 7.088703 6.704744 46 H 4.597874 5.574043 4.486455 6.013982 3.823043 47 H 2.675311 8.954788 7.711407 9.131700 8.198062 48 H 2.675982 8.049684 6.697026 8.348043 6.086839 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704100 2.417849 0.000000 40 H 4.942998 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359046 4.690384 43 H 6.815657 5.592483 6.666624 8.346201 9.352683 44 H 7.264374 8.337994 3.665572 4.669478 7.148535 45 H 8.005239 6.735929 7.466529 9.319499 11.188419 46 H 5.530266 4.930994 4.381830 6.019701 9.493499 47 H 9.738490 8.532559 8.828279 10.760037 13.291506 48 H 7.848838 7.210289 6.450136 8.087595 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609233 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663853 9.210736 2.258238 10.081033 0.000000 46 H 8.486096 7.979958 4.793829 7.412957 4.297529 47 H 13.212372 11.098870 4.705961 11.244894 2.453101 48 H 10.529117 10.123514 6.345218 8.946771 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686201458 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3553. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3339 3017. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 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 0.000000569 -0.000002859 -0.000001961 2 9 0.000000385 -0.000002047 -0.000000429 3 9 -0.000000268 0.000001369 0.000000277 4 8 -0.000000277 0.000001363 0.000000582 5 7 0.000000041 -0.000000890 0.000002871 6 7 0.000000098 -0.000000254 -0.000001351 7 7 -0.000000121 0.000000345 0.000003480 8 7 0.000000052 -0.000000933 0.000005003 9 7 -0.000000358 0.000002052 -0.000000576 10 6 -0.000000045 0.000000075 0.000000164 11 6 0.000000060 -0.000000317 -0.000001463 12 6 0.000000181 -0.000001180 0.000001278 13 6 -0.000000099 0.000000423 0.000000197 14 6 -0.000000113 0.000000991 -0.000002532 15 6 0.000000219 -0.000000998 -0.000001538 16 6 0.000000130 -0.000000644 -0.000000130 17 6 -0.000000312 0.000001841 0.000000569 18 6 0.000000209 -0.000001121 -0.000001539 19 6 0.000000099 -0.000000368 -0.000000044 20 6 -0.000000407 0.000002193 0.000000537 21 6 0.000000246 -0.000001626 0.000003648 22 6 0.000000533 -0.000002599 -0.000001832 23 6 -0.000000210 0.000001069 0.000000246 24 6 0.000000133 -0.000000469 -0.000001320 25 6 -0.000000209 0.000000364 0.000004780 26 6 0.000000269 -0.000001285 -0.000001582 27 6 -0.000000169 0.000001006 -0.000000862 28 6 0.000000164 -0.000000639 -0.000001378 29 6 -0.000000297 0.000001666 -0.000000701 30 6 -0.000000160 0.000000830 -0.000000913 31 6 -0.000000226 0.000001524 -0.000000760 32 1 0.000000262 -0.000001206 -0.000001833 33 1 0.000000206 -0.000001320 0.000001314 34 1 0.000000392 -0.000002226 0.000000927 35 1 -0.000000283 0.000001855 -0.000002217 36 1 -0.000000197 0.000001439 -0.000002521 37 1 -0.000000026 0.000000641 -0.000003688 38 1 -0.000000285 0.000001411 0.000001679 39 1 -0.000000519 0.000002700 0.000000735 40 1 0.000000224 -0.000001237 -0.000000320 41 1 -0.000000624 0.000003300 0.000000798 42 1 0.000000413 -0.000002663 0.000003338 43 1 0.000000683 -0.000003489 -0.000002026 44 1 -0.000000339 0.000001147 0.000005644 45 1 0.000000483 -0.000002415 -0.000001954 46 1 -0.000000280 0.000001636 -0.000000667 47 1 0.000000271 -0.000001266 -0.000001607 48 1 -0.000000499 0.000002808 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 60 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 60 DE= 7.28D-12 DEPred=-6.97D-12 R=-1.04D+00 Trust test=-1.04D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00214 0.00246 0.00334 0.00516 Eigenvalues --- 0.00604 0.00977 0.01311 0.01469 0.01495 Eigenvalues --- 0.01800 0.01913 0.01956 0.02054 0.02066 Eigenvalues --- 0.02125 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02178 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02293 0.02469 Eigenvalues --- 0.02506 0.02686 0.02909 0.03887 0.04775 Eigenvalues --- 0.04884 0.04952 0.05320 0.05596 0.05615 Eigenvalues --- 0.05690 0.05889 0.06182 0.06716 0.06993 Eigenvalues --- 0.07496 0.08201 0.08612 0.09335 0.12456 Eigenvalues --- 0.14607 0.15350 0.15639 0.15964 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16011 Eigenvalues --- 0.16031 0.16096 0.16134 0.16957 0.17360 Eigenvalues --- 0.17975 0.18762 0.19984 0.21934 0.21994 Eigenvalues --- 0.22667 0.22799 0.23372 0.23777 0.24116 Eigenvalues --- 0.24158 0.24614 0.24751 0.24932 0.25021 Eigenvalues --- 0.25108 0.25709 0.25869 0.26367 0.26928 Eigenvalues --- 0.27210 0.28296 0.29140 0.29502 0.31077 Eigenvalues --- 0.32273 0.32909 0.33594 0.34439 0.34487 Eigenvalues --- 0.34514 0.34544 0.34813 0.34973 0.35335 Eigenvalues --- 0.35396 0.35417 0.35457 0.35480 0.35542 Eigenvalues --- 0.35572 0.35618 0.35706 0.35994 0.36087 Eigenvalues --- 0.36285 0.41281 0.41839 0.42355 0.42580 Eigenvalues --- 0.42898 0.44328 0.44866 0.45613 0.46245 Eigenvalues --- 0.46623 0.46849 0.47337 0.47470 0.47595 Eigenvalues --- 0.47868 0.48741 0.49146 0.50019 0.52214 Eigenvalues --- 0.53146 0.54341 0.55926 0.56751 0.61067 Eigenvalues --- 0.63960 0.66799 1.26385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.07259960D-13. 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=T Rises=F RFO-DIIS coefs: 0.57908 0.42092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 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3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.469924D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717551 2.571035 2 9 0 -3.569020 -1.119688 1.742122 3 9 0 -7.011749 -1.113243 -1.426499 4 8 0 -0.871375 0.273056 -1.265557 5 7 0 -2.120324 2.042581 0.712806 6 7 0 1.547395 -1.021882 0.237517 7 7 0 -1.811946 2.737046 -0.404616 8 7 0 -3.473001 3.764854 0.721294 9 7 0 8.646046 0.961582 -1.665536 10 6 0 -1.558780 -0.215592 -0.141357 11 6 0 -0.888446 -1.567469 0.262999 12 6 0 -1.430071 0.804262 1.015043 13 6 0 -3.037043 -0.461442 -0.474261 14 6 0 -0.806244 -2.524845 -0.929115 15 6 0 0.476068 -1.387617 0.873746 16 6 0 -3.968786 -0.897414 0.469190 17 6 0 -3.518174 -0.259382 -1.770197 18 6 0 2.649623 -0.972643 1.061988 19 6 0 -5.304879 -1.123485 0.181531 20 6 0 -4.850660 -0.472858 -2.110416 21 6 0 -3.111902 2.667153 1.367495 22 6 0 2.402367 -1.318567 2.368226 23 6 0 -5.723346 -0.901796 -1.122326 24 6 0 3.944634 -0.566128 0.496869 25 6 0 -2.653385 3.757815 -0.355679 26 6 0 5.123526 -0.588498 1.258130 27 6 0 4.012530 -0.142294 -0.838899 28 6 0 6.332667 -0.196612 0.707982 29 6 0 5.216832 0.251314 -1.400569 30 6 0 6.386789 0.227283 -0.628468 31 6 0 7.632060 0.631941 -1.200404 32 1 0 -1.531294 -2.011220 1.029346 33 1 0 -0.370847 1.027308 1.166604 34 1 0 -1.849752 0.411557 1.941044 35 1 0 -0.150374 -2.115446 -1.698755 36 1 0 -1.797042 -2.689002 -1.360402 37 1 0 -0.407155 -3.490127 -0.606771 38 1 0 -1.063170 1.229304 -1.327851 39 1 0 -2.812917 0.067708 -2.525798 40 1 0 -5.990692 -1.460183 0.949711 41 1 0 -5.210856 -0.312631 -3.120342 42 1 0 -3.526563 2.297243 2.294920 43 1 0 3.085494 -1.356992 3.204657 44 1 0 -2.666580 4.519249 -1.123508 45 1 0 5.103908 -0.920232 2.290940 46 1 0 3.102736 -0.125525 -1.428268 47 1 0 7.237932 -0.218785 1.305233 48 1 0 5.258001 0.578710 -2.434055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.082000 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128346 4.803019 7 N 5.937866 4.750811 6.550338 2.774372 1.351300 8 N 7.162868 4.990999 6.397780 4.786302 2.189985 9 N 9.353281 12.851135 15.796474 9.550674 11.078799 10 C 3.865292 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678395 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383440 2.818809 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257454 9.977697 4.400757 5.653839 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965192 3.832684 6.107913 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143445 5.873028 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137370 5.196568 6.605732 25 C 7.079830 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722201 12.439755 6.561259 7.726145 27 C 4.975673 8.068264 11.082542 4.920069 6.692784 28 C 6.079266 9.998246 13.545097 7.484228 8.744544 29 C 6.293515 9.431191 12.304506 6.089743 7.842757 30 C 6.767551 10.322411 13.489058 7.286215 8.801437 31 C 8.192396 11.712850 14.749167 8.511254 10.037891 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280481 3.894756 7.443636 2.595155 2.073012 34 H 3.418391 2.310880 6.349140 3.355398 2.059617 35 H 4.381661 4.951597 6.939525 2.532280 5.194758 36 H 4.783733 3.902347 5.447986 3.104777 5.175962 37 H 3.818117 4.597138 7.066979 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937095 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871828 3.461619 6.134077 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188431 6.698280 44 H 8.013488 6.389354 7.120201 4.612276 3.131186 45 H 4.435788 8.692564 12.674610 7.055254 7.966071 46 H 4.905846 7.453326 10.162598 3.997362 6.046919 47 H 6.778647 10.853235 14.536706 8.521252 9.645812 48 H 7.116989 9.911676 12.426771 6.247245 8.153853 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612266 10.682312 12.665962 0.000000 10 C 3.231405 2.975143 4.500262 10.384958 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578359 2.428357 3.609010 10.427771 1.547233 13 C 4.673093 3.425791 4.413728 11.829570 1.535099 14 C 3.026474 5.382754 7.028212 10.101648 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695327 12.928531 2.577940 17 C 5.502028 3.708721 4.733291 12.225791 2.548383 18 C 1.377346 5.984841 7.748966 6.865691 4.442052 19 C 6.853256 5.239070 5.248140 14.226295 3.868046 20 C 6.837348 4.737829 5.279652 13.580009 3.844457 21 C 6.049370 2.198897 1.323978 12.262039 3.605418 22 C 2.314934 6.472796 7.941883 7.775207 4.817183 23 C 7.397788 5.390300 5.499146 14.499886 4.333218 24 C 2.453921 6.697899 8.592385 5.395663 5.551376 25 C 6.390926 1.323776 1.353400 11.713743 4.126992 26 C 3.744087 7.869228 9.650914 4.833086 6.837459 27 C 2.830059 6.511814 8.586803 4.834392 5.615286 28 C 4.878651 8.728055 10.575656 3.510944 7.937044 29 C 4.215344 7.521602 9.610435 3.512008 6.907426 30 C 5.072482 8.577195 10.561805 2.592093 7.972797 31 C 6.467294 9.708449 11.697454 1.163263 9.290395 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956694 2.732893 4.161228 9.451439 2.160266 34 H 4.061694 3.303249 3.920119 11.111784 2.194169 35 H 2.797758 5.289829 7.174567 9.319131 2.831703 36 H 4.064221 5.509605 6.985310 11.066976 2.767778 37 H 3.259651 6.386861 7.987360 10.143922 3.502204 38 H 3.785930 1.919978 4.054046 9.718775 1.934198 39 H 5.275930 3.553409 4.964695 11.525923 2.708999 40 H 7.584331 6.075595 5.804477 15.064480 4.730885 41 H 7.579724 5.313030 5.865508 13.991205 4.713961 42 H 6.402698 3.228132 2.152452 12.870183 4.015215 43 H 3.358863 7.333002 8.684138 7.746890 5.836770 44 H 7.093244 2.103200 2.150051 11.871238 4.960903 45 H 4.107999 8.274705 9.898343 5.633975 7.127692 46 H 2.448955 5.778951 7.937001 5.653883 4.836733 47 H 5.845271 9.672684 11.442659 3.493067 8.914863 48 H 4.844356 7.665585 9.815199 3.495149 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450112 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570810 7.049671 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704365 8.343394 6.610269 4.731302 27 C 5.221577 5.827090 7.066208 5.376362 4.121959 28 C 7.363540 7.833016 9.447714 7.685363 5.978773 29 C 6.584060 7.093818 8.336217 6.648817 5.507581 30 C 7.546184 8.008579 9.450224 7.707420 6.308817 31 C 8.920648 9.330601 10.749536 9.013538 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186528 3.545134 1.090927 2.745892 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616225 6.467612 41 H 5.630705 5.713422 3.427732 5.394069 7.032029 42 H 5.101408 2.874431 3.939332 6.406798 5.623075 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359226 6.877112 8.609989 6.919063 4.862488 46 H 4.568273 5.232649 6.222528 4.613677 3.713695 47 H 8.303205 8.732990 10.430753 8.661350 6.875693 48 H 7.046913 7.528444 8.586645 6.976530 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774564 4.309846 6.821775 4.537025 4.997881 22 C 6.661479 7.300768 1.373701 8.013821 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805586 1.470261 9.271654 9.174085 25 C 4.907326 4.345872 7.246303 5.580870 5.079933 26 C 9.131703 9.162863 2.511223 10.497472 10.528289 27 C 8.122974 7.588974 2.482009 9.424337 8.960032 28 C 10.328024 10.157970 3.780524 11.686262 11.536311 29 C 9.444106 8.757725 3.762024 10.728444 10.118434 30 C 10.474146 9.982418 4.273626 11.797278 11.356348 31 C 11.819733 11.200305 5.702437 13.128429 12.564514 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624085 5.471832 5.749616 34 H 2.893106 4.123966 4.788854 4.170149 5.118786 35 H 4.556738 3.846057 4.094836 5.575696 4.996024 36 H 3.357628 3.005541 5.346652 4.139242 3.846869 37 H 4.534873 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904979 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706033 4.802247 7.096305 4.396612 5.369700 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794191 4.896809 7.949797 6.364290 5.537628 45 H 9.253814 9.553525 2.745284 10.622324 10.893370 46 H 7.362240 6.631084 2.669138 8.618316 7.990149 47 H 11.258332 11.187212 4.656184 12.625502 12.564445 48 H 9.784752 8.841060 4.629541 11.014227 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075061 8.853523 0.000000 24 C 7.810684 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632441 7.934555 0.000000 26 C 8.856269 3.028204 11.109427 1.403498 9.054014 27 C 7.969862 3.776492 9.769568 1.403040 7.738137 28 C 9.891207 4.411627 12.214530 2.425657 9.875119 29 C 9.103091 4.958786 11.004298 2.426308 8.679150 30 C 10.008095 5.219717 12.172678 2.803570 9.708955 31 C 11.232493 6.624899 13.443411 4.232401 10.783089 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825930 6.132690 4.648759 3.870787 34 H 2.647583 4.610459 5.110172 6.051150 4.137416 35 H 6.406698 4.867426 5.732647 4.897983 6.524118 36 H 6.152940 5.780640 4.320492 6.397100 6.580596 37 H 7.008957 4.632462 5.935246 5.357785 7.592185 38 H 3.678261 5.671206 5.128457 5.624169 3.141221 39 H 4.690867 7.285082 3.373465 7.429856 4.283895 40 H 5.049443 8.513264 2.162546 9.985744 6.330021 41 H 5.781471 9.439145 2.145188 9.847409 5.545499 42 H 1.081154 6.944902 5.170810 8.200650 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471834 44 H 3.135867 8.483308 6.223467 8.496754 1.081442 45 H 9.012303 2.731843 11.352539 2.165178 9.437389 46 H 7.364582 4.040697 8.865434 2.146876 7.025931 47 H 10.744839 5.071702 13.204328 3.408799 10.789352 48 H 9.427017 5.900526 11.158069 3.409678 8.775898 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520688 8.393764 33 H 5.727770 4.960243 6.829745 6.197959 7.037612 34 H 7.077648 6.511619 8.297126 7.818482 8.630004 35 H 6.236085 4.686410 7.176637 5.873445 7.026264 36 H 7.691755 6.364653 8.751136 7.605360 8.718689 37 H 6.518110 5.549368 7.615840 6.801303 7.744500 38 H 6.947439 5.280444 7.802323 6.356113 7.549508 39 H 8.816794 7.033950 9.704066 8.110285 9.394675 40 H 11.152614 10.246970 12.390327 11.578498 12.591275 41 H 11.227047 9.502886 12.162337 10.583587 11.874608 42 H 9.177498 8.521155 10.292817 9.710273 10.540658 43 H 2.921152 4.322642 4.257229 5.323284 5.301068 44 H 9.614938 8.149938 10.323766 8.968846 10.031427 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354972 3.255477 0.000000 34 H 9.991097 2.608152 1.779345 0.000000 35 H 8.268177 3.059467 4.258614 4.745710 0.000000 36 H 9.998111 2.498180 4.714950 4.529436 1.776223 37 H 9.053884 2.475426 4.853185 4.878072 1.774293 38 H 8.716657 4.034416 2.596617 3.460217 3.486849 39 H 10.543840 4.313183 4.529720 4.582422 3.541087 40 H 13.949169 4.494019 6.149578 4.651186 6.446166 41 H 13.019941 5.800370 6.602956 6.118750 5.556935 42 H 11.811239 4.913820 3.583904 2.548084 6.842508 43 H 6.635637 5.145360 4.667424 5.392693 5.923642 44 H 11.008136 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841621 5.918614 7.088687 6.704750 46 H 4.597875 5.574042 4.486443 6.013972 3.823044 47 H 2.675311 8.954790 7.711387 9.131681 8.198068 48 H 2.675982 8.049684 6.697008 8.348029 6.086843 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704099 2.417850 0.000000 40 H 4.943007 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419911 7.186388 4.509242 5.359051 4.690391 43 H 6.815656 5.592482 6.666631 8.346205 9.352677 44 H 7.264371 8.337993 3.665572 4.669480 7.148535 45 H 8.005245 6.735941 7.466525 9.319501 11.188412 46 H 5.530266 4.930998 4.381828 6.019706 9.493499 47 H 9.738498 8.532573 8.828272 10.760039 13.291499 48 H 7.848841 7.210298 6.450129 8.087599 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609228 0.000000 44 H 5.814443 4.166837 9.292447 0.000000 45 H 11.663854 9.210710 2.258237 10.081016 0.000000 46 H 8.486102 7.979946 4.793830 7.412949 4.297529 47 H 13.212374 11.098839 4.705961 11.244870 2.453101 48 H 10.529124 10.123493 6.345219 8.946752 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688309953 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2305 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2542 996. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 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 0.000000515 -0.000002871 -0.000001856 2 9 0.000000350 -0.000002048 -0.000000471 3 9 -0.000000340 0.000001355 0.000000249 4 8 -0.000000254 0.000001373 0.000000626 5 7 -0.000000055 -0.000000838 0.000002964 6 7 0.000000004 -0.000000286 -0.000001242 7 7 -0.000000044 0.000000294 0.000003510 8 7 0.000000066 -0.000001040 0.000005019 9 7 -0.000000456 0.000002015 -0.000000536 10 6 -0.000000098 0.000000086 0.000000129 11 6 0.000000094 -0.000000377 -0.000001438 12 6 0.000000205 -0.000001179 0.000001238 13 6 -0.000000173 0.000000400 0.000000187 14 6 -0.000000130 0.000000996 -0.000002543 15 6 0.000000385 -0.000000890 -0.000001686 16 6 0.000000267 -0.000000601 -0.000000152 17 6 -0.000000268 0.000001843 0.000000643 18 6 0.000000139 -0.000001128 -0.000001682 19 6 0.000000086 -0.000000385 -0.000000012 20 6 -0.000000349 0.000002214 0.000000497 21 6 0.000000272 -0.000001635 0.000003580 22 6 0.000000526 -0.000002569 -0.000001820 23 6 -0.000000197 0.000001060 0.000000265 24 6 0.000000139 -0.000000475 -0.000001278 25 6 -0.000000275 0.000000455 0.000004799 26 6 0.000000267 -0.000001275 -0.000001601 27 6 -0.000000207 0.000001004 -0.000000852 28 6 0.000000116 -0.000000684 -0.000001289 29 6 -0.000000378 0.000001674 -0.000000742 30 6 -0.000000249 0.000000787 -0.000000858 31 6 0.000000076 0.000001623 -0.000000893 32 1 0.000000280 -0.000001209 -0.000001821 33 1 0.000000227 -0.000001330 0.000001317 34 1 0.000000387 -0.000002211 0.000000915 35 1 -0.000000293 0.000001847 -0.000002210 36 1 -0.000000185 0.000001433 -0.000002518 37 1 -0.000000024 0.000000635 -0.000003697 38 1 -0.000000298 0.000001409 0.000001654 39 1 -0.000000535 0.000002709 0.000000747 40 1 0.000000218 -0.000001246 -0.000000306 41 1 -0.000000634 0.000003298 0.000000796 42 1 0.000000428 -0.000002642 0.000003291 43 1 0.000000700 -0.000003500 -0.000001994 44 1 -0.000000333 0.000001152 0.000005645 45 1 0.000000495 -0.000002432 -0.000001957 46 1 -0.000000279 0.000001647 -0.000000662 47 1 0.000000297 -0.000001282 -0.000001613 48 1 -0.000000485 0.000002824 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000038 Search for a local minimum. Step number 61 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 61 Trust test= 0.00D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00036 0.00218 0.00247 0.00337 0.00512 Eigenvalues --- 0.00603 0.00977 0.01314 0.01473 0.01492 Eigenvalues --- 0.01801 0.01908 0.01949 0.02054 0.02066 Eigenvalues --- 0.02125 0.02131 0.02159 0.02162 0.02173 Eigenvalues --- 0.02180 0.02190 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02467 Eigenvalues --- 0.02506 0.02694 0.02906 0.03885 0.04797 Eigenvalues --- 0.04881 0.04944 0.05320 0.05597 0.05620 Eigenvalues --- 0.05691 0.05891 0.06183 0.06720 0.07019 Eigenvalues --- 0.07495 0.08167 0.08625 0.09336 0.12419 Eigenvalues --- 0.14637 0.15219 0.15710 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16013 Eigenvalues --- 0.16037 0.16095 0.16129 0.17012 0.17374 Eigenvalues --- 0.17941 0.18730 0.20153 0.21927 0.21999 Eigenvalues --- 0.22650 0.22751 0.23388 0.23717 0.24150 Eigenvalues --- 0.24188 0.24633 0.24766 0.24939 0.25035 Eigenvalues --- 0.25101 0.25724 0.25871 0.26315 0.26963 Eigenvalues --- 0.27260 0.28331 0.29319 0.29506 0.30993 Eigenvalues --- 0.32264 0.32930 0.33848 0.34438 0.34489 Eigenvalues --- 0.34524 0.34555 0.34821 0.35020 0.35340 Eigenvalues --- 0.35398 0.35422 0.35455 0.35487 0.35543 Eigenvalues --- 0.35566 0.35618 0.35717 0.36057 0.36085 Eigenvalues --- 0.36351 0.41245 0.41821 0.42350 0.42534 Eigenvalues --- 0.42907 0.44335 0.44917 0.45608 0.46264 Eigenvalues --- 0.46647 0.47106 0.47357 0.47490 0.47594 Eigenvalues --- 0.47878 0.48737 0.49416 0.50129 0.52125 Eigenvalues --- 0.53189 0.54335 0.55898 0.56827 0.61371 Eigenvalues --- 0.63947 0.66884 1.26319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.67493056D-12. 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=T Rises=F RFO-DIIS coefs: 0.56468 0.43532 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 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-3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.298508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717511 2.571045 2 9 0 -3.569028 -1.119702 1.742113 3 9 0 -7.011736 -1.113261 -1.426530 4 8 0 -0.871373 0.273077 -1.265541 5 7 0 -2.120346 2.042583 0.712824 6 7 0 1.547400 -1.021874 0.237519 7 7 0 -1.811964 2.737059 -0.404591 8 7 0 -3.473042 3.764842 0.721309 9 7 0 8.646063 0.961524 -1.665561 10 6 0 -1.558782 -0.215581 -0.141348 11 6 0 -0.888441 -1.567456 0.263005 12 6 0 -1.430086 0.804268 1.015059 13 6 0 -3.037041 -0.461439 -0.474263 14 6 0 -0.806235 -2.524830 -0.929111 15 6 0 0.476072 -1.387598 0.873751 16 6 0 -3.968787 -0.897422 0.469180 17 6 0 -3.518165 -0.259373 -1.770200 18 6 0 2.649628 -0.972628 1.061990 19 6 0 -5.304876 -1.123501 0.181511 20 6 0 -4.850648 -0.472856 -2.110428 21 6 0 -3.111938 2.667140 1.367507 22 6 0 2.402370 -1.318533 2.368232 23 6 0 -5.723337 -0.901806 -1.122347 24 6 0 3.944641 -0.566126 0.496865 25 6 0 -2.653414 3.757819 -0.355655 26 6 0 5.123533 -0.588490 1.258128 27 6 0 4.012540 -0.142314 -0.838909 28 6 0 6.332676 -0.196619 0.707974 29 6 0 5.216844 0.251280 -1.400585 30 6 0 6.386801 0.227254 -0.628483 31 6 0 7.632074 0.631897 -1.200425 32 1 0 -1.531287 -2.011212 1.029351 33 1 0 -0.370865 1.027321 1.166626 34 1 0 -1.849770 0.411555 1.941055 35 1 0 -0.150369 -2.115424 -1.698752 36 1 0 -1.797033 -2.688992 -1.360396 37 1 0 -0.407139 -3.490109 -0.606770 38 1 0 -1.063173 1.229324 -1.327831 39 1 0 -2.812906 0.067727 -2.525794 40 1 0 -5.990691 -1.460209 0.949685 41 1 0 -5.210838 -0.312625 -3.120356 42 1 0 -3.526604 2.297220 2.294925 43 1 0 3.085497 -1.356950 3.204664 44 1 0 -2.666609 4.519258 -1.123478 45 1 0 5.103912 -0.920209 2.290942 46 1 0 3.102746 -0.125549 -1.428279 47 1 0 7.237940 -0.218788 1.305225 48 1 0 5.258016 0.578658 -2.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437684 0.000000 3 F 8.751026 4.678952 0.000000 4 O 4.616127 4.273542 6.296977 0.000000 5 N 5.081983 3.627418 6.201765 2.933430 0.000000 6 N 2.562443 5.333968 8.719876 3.128346 4.803039 7 N 5.937846 4.750812 6.550340 2.774374 1.351300 8 N 7.162852 4.990994 6.397770 4.786301 2.189984 9 N 9.353281 12.851155 15.796473 9.550683 11.078852 10 C 3.865284 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678380 2.967379 6.386947 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918840 14 C 3.914429 4.091802 6.383431 2.818814 5.028329 15 C 1.750525 4.145920 7.837973 3.024900 4.305047 16 C 5.229853 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663100 18 C 2.538324 6.257465 9.977698 4.400752 5.653854 19 C 6.535793 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965178 3.832680 6.107905 4.205307 1.342362 22 C 1.712523 6.007424 10.152229 5.143434 5.873027 23 C 7.496827 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636249 11.137370 5.196568 6.605760 25 C 7.079811 5.387875 6.623381 4.018332 2.089938 26 C 4.704441 8.722215 12.439756 6.561257 7.726169 27 C 4.975674 8.068279 11.082540 4.920078 6.692827 28 C 6.079266 9.998262 13.545098 7.484229 8.744577 29 C 6.293515 9.431208 12.304504 6.089753 7.842807 30 C 6.767551 10.322429 13.489057 7.286222 8.801481 31 C 8.192396 11.712869 14.749166 8.511263 10.037941 32 H 2.768477 2.335638 6.072314 3.304541 4.108581 33 H 3.280460 3.894758 7.443637 2.595155 2.073012 34 H 3.418380 2.310881 6.349141 3.355398 2.059616 35 H 4.381669 4.951590 6.939510 2.532283 5.194760 36 H 4.783739 3.902333 5.447975 3.104787 5.175962 37 H 3.818131 4.597132 7.066974 3.848515 5.940294 38 H 5.212521 4.606712 6.393970 0.977280 2.437884 39 H 6.469516 4.494079 4.498143 2.323782 3.855949 40 H 6.937103 2.570669 2.609465 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871817 3.461611 6.134065 4.881016 2.132005 43 H 2.447239 6.817480 11.111321 6.188419 6.698275 44 H 8.013469 6.389354 7.120199 4.612277 3.131186 45 H 4.435787 8.692577 12.674613 7.055248 7.966085 46 H 4.905846 7.453341 10.162595 3.997375 6.046967 47 H 6.778647 10.853252 14.536707 8.521251 9.645842 48 H 7.116989 9.911694 12.426768 6.247260 8.153912 6 7 8 9 10 6 N 0.000000 7 N 5.082048 0.000000 8 N 6.953527 2.254588 0.000000 9 N 7.612266 10.682364 12.666035 0.000000 10 C 3.231411 2.975144 4.500260 10.384973 0.000000 11 C 2.496324 4.452800 5.943366 10.050964 1.562185 12 C 3.578378 2.428357 3.609010 10.427811 1.547233 13 C 4.673096 3.425793 4.413721 11.829579 1.535099 14 C 3.026467 5.382758 7.028208 10.101632 2.553336 15 C 1.298573 4.886928 6.493564 8.872161 2.558257 16 C 5.522452 4.315647 4.695321 12.928543 2.577940 17 C 5.502026 3.708721 4.733282 12.225791 2.548383 18 C 1.377346 5.984851 7.748985 6.865691 4.442055 19 C 6.853259 5.239072 5.248133 14.226304 3.868046 20 C 6.837346 4.737830 5.279642 13.580006 3.844457 21 C 6.049391 2.198897 1.323978 12.262105 3.605415 22 C 2.314934 6.472788 7.941884 7.775208 4.817180 23 C 7.397788 5.390301 5.499136 14.499887 4.333218 24 C 2.453921 6.697922 8.592419 5.395663 5.551383 25 C 6.390944 1.323776 1.353400 11.713808 4.126991 26 C 3.744087 7.869246 9.650946 4.833086 6.837465 27 C 2.830059 6.511856 8.586855 4.834392 5.615299 28 C 4.878651 8.728082 10.575700 3.510944 7.937053 29 C 4.215344 7.521652 9.610498 3.512008 6.907441 30 C 5.072482 8.577237 10.561864 2.592094 7.972810 31 C 6.467294 9.708497 11.697521 1.163263 9.290409 32 H 3.329279 4.968002 6.101483 10.939751 2.143730 33 H 2.956719 2.732891 4.161229 9.451487 2.160266 34 H 4.061714 3.303249 3.920118 11.111825 2.194169 35 H 2.797752 5.289834 7.174564 9.319117 2.831702 36 H 4.064216 5.509612 6.985304 11.066962 2.767780 37 H 3.259637 6.386864 7.987357 10.143892 3.502204 38 H 3.785936 1.919980 4.054046 9.718798 1.934199 39 H 5.275927 3.553409 4.964687 11.525921 2.708999 40 H 7.584335 6.075597 5.804470 15.064490 4.730885 41 H 7.579720 5.313031 5.865497 13.991197 4.713960 42 H 6.402720 3.228132 2.152452 12.870251 4.015211 43 H 3.358864 7.332990 8.684136 7.746891 5.836766 44 H 7.093260 2.103200 2.150051 11.871304 4.960903 45 H 4.107999 8.274711 9.898363 5.633975 7.127694 46 H 2.448955 5.779000 7.937056 5.653883 4.836749 47 H 5.845271 9.672708 11.442701 3.493068 8.914870 48 H 4.844356 7.665645 9.815273 3.495149 7.235755 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072615 0.000000 15 C 1.505741 2.908210 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821701 4.490069 17 C 3.572177 3.639927 1.397055 3.632394 4.921107 18 C 3.675613 4.450127 5.912664 4.279813 2.220806 19 C 4.439441 4.407390 2.451824 4.840968 5.828233 20 C 4.746622 4.806241 2.442609 4.686510 6.173818 21 C 4.908734 2.534391 3.631216 6.127582 5.436774 22 C 3.914509 4.585312 6.196901 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181644 6.530932 24 C 4.941258 5.570834 7.049676 5.332987 3.584387 25 C 5.644149 3.478340 4.238322 6.573629 6.146579 26 C 6.171910 6.704385 8.343398 6.610263 4.731302 27 C 5.221576 5.827126 7.066215 5.376347 4.121959 28 C 7.363540 7.833042 9.447720 7.685354 5.978773 29 C 6.584059 7.093857 8.336226 6.648801 5.507581 30 C 7.546183 8.008614 9.450232 7.707406 6.308817 31 C 8.920648 9.330639 10.749545 9.013523 7.719387 32 H 1.094284 2.817334 2.632479 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147220 2.575832 34 H 2.767036 1.089875 2.829398 4.236646 3.128199 35 H 2.166450 4.186531 3.545126 1.090927 2.745894 36 H 2.172283 4.240319 2.699046 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409239 2.735583 3.784002 3.750270 39 H 3.762285 3.871992 2.130501 3.646571 4.948965 40 H 5.149367 5.092273 3.427713 5.616215 6.467616 41 H 5.630706 5.713422 3.427732 5.394065 7.032027 42 H 5.101404 2.874430 3.939323 6.406791 5.623080 43 H 4.948722 5.464039 7.198744 5.796345 3.499027 44 H 6.490940 4.461331 5.036471 7.288205 6.982572 45 H 6.359226 6.877124 8.609991 6.919060 4.862488 46 H 4.568272 5.232689 6.222536 4.613659 3.713695 47 H 8.303205 8.733014 10.430758 8.661342 6.875693 48 H 7.046913 7.528488 8.586655 6.976510 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645336 6.824346 0.000000 19 C 1.385280 2.783565 8.004508 0.000000 20 C 2.759042 1.391705 8.158930 2.425417 0.000000 21 C 3.774557 4.309838 6.821795 4.537017 4.997871 22 C 6.661484 7.300765 1.373701 8.013828 8.566203 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920407 7.805584 1.470261 9.271660 9.174082 25 C 4.907324 4.345868 7.246316 5.580868 5.079929 26 C 9.131711 9.162861 2.511223 10.497479 10.528287 27 C 8.122983 7.588973 2.482009 9.424342 8.960029 28 C 10.328033 10.157969 3.780524 11.686269 11.536309 29 C 9.444117 8.757726 3.762024 10.728450 10.118431 30 C 10.474156 9.982418 4.273626 11.797286 11.356345 31 C 11.819745 11.200305 5.702437 13.128437 12.564511 32 H 2.737832 3.854103 4.308105 3.968229 4.821090 33 H 4.139578 4.492886 3.624103 5.471833 5.749615 34 H 2.893107 4.123966 4.788872 4.170150 5.118786 35 H 4.556727 3.846047 4.094833 5.575683 4.996011 36 H 3.357616 3.005542 5.346649 4.139228 3.846865 37 H 4.534868 4.633542 4.297243 5.496368 5.577596 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617689 3.867615 2.148756 40 H 2.153070 3.866932 8.654794 1.083423 3.411577 41 H 3.843104 2.165849 8.928300 3.401278 1.084143 42 H 3.706023 4.802236 7.096328 4.396601 5.369688 43 H 7.580036 8.340401 2.220076 8.921452 9.592404 44 H 5.794191 4.896806 7.949808 6.364289 5.537625 45 H 9.253821 9.553522 2.745284 10.622331 10.893367 46 H 7.362249 6.631085 2.669138 8.618321 7.990146 47 H 11.258341 11.187211 4.656184 12.625510 12.564442 48 H 9.784763 8.841062 4.629541 11.014233 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075052 8.853526 0.000000 24 C 7.810719 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632437 7.934584 0.000000 26 C 8.856301 3.028205 11.109429 1.403498 9.054038 27 C 7.969911 3.776492 9.769568 1.403040 7.738185 28 C 9.891250 4.411627 12.214532 2.425657 9.875155 29 C 9.103149 4.958786 11.004298 2.426308 8.679208 30 C 10.008150 5.219717 12.172679 2.803571 9.709007 31 C 11.232554 6.624899 13.443413 4.232401 10.783148 32 H 4.949725 4.212608 4.840854 5.688374 6.038139 33 H 3.200444 3.825927 6.132690 4.648789 3.870787 34 H 2.647582 4.610464 5.110173 6.051177 4.137415 35 H 6.406696 4.867430 5.732633 4.897976 6.524119 36 H 6.152933 5.780641 4.320482 6.397093 6.580598 37 H 7.008953 4.632464 5.935242 5.357768 7.592185 38 H 3.678260 5.671195 5.128457 5.624176 3.141222 39 H 4.690859 7.285075 3.373465 7.429851 4.283891 40 H 5.049436 8.513273 2.162547 9.985752 6.330020 41 H 5.781461 9.439142 2.145188 9.847403 5.545494 42 H 1.081154 6.944910 5.170797 8.200687 3.149823 43 H 7.614239 1.080628 9.824751 2.948848 8.471825 44 H 3.135867 8.483301 6.223465 8.496780 1.081442 45 H 9.012325 2.731843 11.352542 2.165178 9.437400 46 H 7.364634 4.040697 8.865434 2.146876 7.025984 47 H 10.744880 5.071702 13.204330 3.408799 10.789384 48 H 9.427084 5.900526 11.158069 3.409678 8.775968 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141432 8.077000 7.520686 8.393763 33 H 5.727794 4.960288 6.829776 6.198008 7.037654 34 H 7.077671 6.511655 8.297155 7.818521 8.630040 35 H 6.236081 4.686396 7.176630 5.873429 7.026252 36 H 7.691750 6.364641 8.751128 7.605346 8.718677 37 H 6.518096 5.549341 7.615821 6.801273 7.744474 38 H 6.947443 5.280464 7.802332 6.356137 7.549526 39 H 8.816788 7.033947 9.704061 8.110282 9.394672 40 H 11.152623 10.246977 12.390337 11.578506 12.591285 41 H 11.227041 9.502879 12.162330 10.583580 11.874601 42 H 9.177535 8.521205 10.292864 9.710332 10.540715 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614960 8.149985 10.323799 8.968905 10.031478 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355018 3.255473 0.000000 34 H 9.991137 2.608147 1.779345 0.000000 35 H 8.268164 3.059467 4.258621 4.745712 0.000000 36 H 9.998098 2.498179 4.714953 4.529432 1.776222 37 H 9.053856 2.475427 4.853188 4.878071 1.774293 38 H 8.716678 4.034416 2.596616 3.460217 3.486852 39 H 10.543837 4.313188 4.529719 4.582422 3.541081 40 H 13.949179 4.494022 6.149578 4.651187 6.446152 41 H 13.019933 5.800376 6.602955 6.118750 5.556923 42 H 11.811303 4.913812 3.583907 2.548084 6.842502 43 H 6.635637 5.145360 4.667417 5.392696 5.923647 44 H 11.008196 6.969265 4.765359 5.189587 7.119087 45 H 4.581515 6.841620 5.918627 7.088703 6.704750 46 H 4.597875 5.574041 4.486493 6.014010 3.823025 47 H 2.675311 8.954788 7.711415 9.131708 8.198063 48 H 2.675983 8.049682 6.697063 8.348072 6.086823 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986580 4.819063 0.000000 39 H 3.160642 4.704102 2.417848 0.000000 40 H 4.942990 6.141588 6.058144 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419899 7.186381 4.509241 5.359042 4.690380 43 H 6.815659 5.592486 6.666617 8.346197 9.352688 44 H 7.264376 8.337994 3.665573 4.669477 7.148535 45 H 8.005243 6.735934 7.466522 9.319495 11.188422 46 H 5.530252 4.930967 4.381855 6.019704 9.493505 47 H 9.738490 8.532556 8.828278 10.760034 13.291509 48 H 7.848824 7.210263 6.450160 8.087598 11.922257 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.484544 7.609235 0.000000 44 H 5.814439 4.166836 9.292435 0.000000 45 H 11.663850 9.210737 2.258236 10.081025 0.000000 46 H 8.486095 7.979997 4.793830 7.413002 4.297529 47 H 13.212368 11.098884 4.705961 11.244900 2.453101 48 H 10.529115 10.123559 6.345219 8.946824 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682912179 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1636 1441. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 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 0.000000610 -0.000002833 -0.000002068 2 9 0.000000411 -0.000002049 -0.000000397 3 9 -0.000000160 0.000001388 0.000000314 4 8 -0.000000291 0.000001338 0.000000532 5 7 0.000000257 -0.000000922 0.000002599 6 7 0.000000199 -0.000000185 -0.000001452 7 7 -0.000000255 0.000000460 0.000003477 8 7 0.000000017 -0.000000748 0.000004896 9 7 -0.000000260 0.000002098 -0.000000620 10 6 0.000000077 0.000000104 0.000000195 11 6 0.000000089 -0.000000297 -0.000001477 12 6 0.000000155 -0.000001173 0.000001318 13 6 0.000000030 0.000000448 0.000000203 14 6 -0.000000101 0.000000971 -0.000002534 15 6 0.000000022 -0.000001095 -0.000001358 16 6 -0.000000063 -0.000000718 0.000000013 17 6 -0.000000425 0.000001850 0.000000387 18 6 0.000000310 -0.000001144 -0.000001376 19 6 0.000000083 -0.000000345 -0.000000124 20 6 -0.000000496 0.000002156 0.000000612 21 6 0.000000145 -0.000001623 0.000003805 22 6 0.000000532 -0.000002602 -0.000001878 23 6 -0.000000203 0.000001087 0.000000202 24 6 0.000000116 -0.000000460 -0.000001367 25 6 -0.000000072 0.000000133 0.000004832 26 6 0.000000240 -0.000001303 -0.000001584 27 6 -0.000000118 0.000001017 -0.000000847 28 6 0.000000205 -0.000000612 -0.000001457 29 6 -0.000000231 0.000001674 -0.000000648 30 6 -0.000000071 0.000000883 -0.000000997 31 6 -0.000000541 0.000001409 -0.000000611 32 1 0.000000244 -0.000001201 -0.000001830 33 1 0.000000192 -0.000001326 0.000001307 34 1 0.000000380 -0.000002249 0.000000955 35 1 -0.000000272 0.000001868 -0.000002230 36 1 -0.000000217 0.000001442 -0.000002527 37 1 -0.000000033 0.000000647 -0.000003681 38 1 -0.000000290 0.000001424 0.000001706 39 1 -0.000000484 0.000002697 0.000000732 40 1 0.000000237 -0.000001226 -0.000000329 41 1 -0.000000599 0.000003299 0.000000815 42 1 0.000000370 -0.000002695 0.000003441 43 1 0.000000658 -0.000003489 -0.000002066 44 1 -0.000000350 0.000001145 0.000005651 45 1 0.000000485 -0.000002426 -0.000001957 46 1 -0.000000281 0.000001646 -0.000000673 47 1 0.000000257 -0.000001276 -0.000001605 48 1 -0.000000510 0.000002815 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000040 Search for a local minimum. Step number 62 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 62 DE= 5.91D-12 DEPred=-5.30D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00034 0.00241 0.00269 0.00334 0.00516 Eigenvalues --- 0.00600 0.00976 0.01305 0.01471 0.01495 Eigenvalues --- 0.01803 0.01917 0.01953 0.02055 0.02067 Eigenvalues --- 0.02125 0.02131 0.02160 0.02165 0.02173 Eigenvalues --- 0.02180 0.02191 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02469 Eigenvalues --- 0.02507 0.02698 0.02910 0.03884 0.04769 Eigenvalues --- 0.04877 0.04945 0.05318 0.05596 0.05609 Eigenvalues --- 0.05691 0.05892 0.06186 0.06714 0.07008 Eigenvalues --- 0.07505 0.08186 0.08607 0.09336 0.12409 Eigenvalues --- 0.14577 0.15158 0.15632 0.15964 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16033 0.16095 0.16129 0.16991 0.17359 Eigenvalues --- 0.17951 0.18753 0.20053 0.21736 0.21979 Eigenvalues --- 0.22605 0.22708 0.23375 0.23701 0.24137 Eigenvalues --- 0.24151 0.24615 0.24755 0.24933 0.25027 Eigenvalues --- 0.25105 0.25715 0.25865 0.26303 0.26936 Eigenvalues --- 0.27236 0.28270 0.29228 0.29505 0.30962 Eigenvalues --- 0.32224 0.32836 0.33722 0.34439 0.34487 Eigenvalues --- 0.34518 0.34546 0.34814 0.34974 0.35325 Eigenvalues --- 0.35397 0.35419 0.35446 0.35480 0.35540 Eigenvalues --- 0.35566 0.35619 0.35688 0.36012 0.36079 Eigenvalues --- 0.36313 0.41230 0.41820 0.42355 0.42476 Eigenvalues --- 0.42936 0.44164 0.44830 0.45613 0.46253 Eigenvalues --- 0.46635 0.46938 0.47332 0.47474 0.47596 Eigenvalues --- 0.47851 0.48746 0.49145 0.50039 0.52006 Eigenvalues --- 0.53102 0.54357 0.55843 0.56770 0.61214 Eigenvalues --- 0.63966 0.66827 1.26199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.79627201D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.42059808D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 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2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11272 0.00000 0.00000 0.00000 0.00000 3.11273 D9 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98394 0.00000 0.00000 0.00000 0.00000 -0.98393 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0.00000 -0.00000 -0.00000 3.13834 D30 -0.91889 0.00000 0.00000 0.00001 0.00001 -0.91888 D31 1.25046 0.00000 0.00000 0.00001 0.00001 1.25047 D32 -2.98445 0.00000 0.00000 0.00001 0.00001 -2.98444 D33 -2.98910 0.00000 0.00000 0.00001 0.00001 -2.98909 D34 -0.81975 0.00000 0.00000 0.00001 0.00001 -0.81974 D35 1.22852 0.00000 0.00000 0.00001 0.00001 1.22853 D36 1.17730 0.00000 0.00000 0.00001 0.00001 1.17731 D37 -2.93654 0.00000 0.00000 0.00001 0.00001 -2.93653 D38 -0.88827 0.00000 0.00000 0.00001 0.00001 -0.88826 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15918 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 -0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00002 0.94281 D67 -0.10385 0.00000 0.00000 0.00002 0.00002 -0.10383 D68 3.00650 0.00000 0.00000 0.00002 0.00002 3.00652 D69 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13851 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.318353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717555 2.571034 2 9 0 -3.569020 -1.119686 1.742124 3 9 0 -7.011751 -1.113242 -1.426495 4 8 0 -0.871376 0.273051 -1.265560 5 7 0 -2.120320 2.042581 0.712801 6 7 0 1.547394 -1.021884 0.237518 7 7 0 -1.811943 2.737044 -0.404622 8 7 0 -3.472994 3.764857 0.721289 9 7 0 8.646043 0.961593 -1.665531 10 6 0 -1.558780 -0.215594 -0.141358 11 6 0 -0.888447 -1.567471 0.262999 12 6 0 -1.430069 0.804262 1.015040 13 6 0 -3.037044 -0.461444 -0.474261 14 6 0 -0.806246 -2.524848 -0.929114 15 6 0 0.476067 -1.387619 0.873746 16 6 0 -3.968786 -0.897412 0.469192 17 6 0 -3.518175 -0.259385 -1.770196 18 6 0 2.649622 -0.972646 1.061988 19 6 0 -5.304880 -1.123483 0.181535 20 6 0 -4.850662 -0.472860 -2.110414 21 6 0 -3.111896 2.667156 1.367491 22 6 0 2.402366 -1.318571 2.368226 23 6 0 -5.723348 -0.901795 -1.122322 24 6 0 3.944632 -0.566128 0.496870 25 6 0 -2.653379 3.757815 -0.355685 26 6 0 5.123527 -0.588506 1.258128 27 6 0 4.012527 -0.142284 -0.838895 28 6 0 6.332666 -0.196617 0.707981 29 6 0 5.216828 0.251327 -1.400565 30 6 0 6.386787 0.227288 -0.628466 31 6 0 7.632057 0.631950 -1.200400 32 1 0 -1.531295 -2.011221 1.029346 33 1 0 -0.370845 1.027307 1.166600 34 1 0 -1.849750 0.411558 1.941042 35 1 0 -0.150375 -2.115450 -1.698754 36 1 0 -1.797043 -2.689005 -1.360401 37 1 0 -0.407157 -3.490130 -0.606770 38 1 0 -1.063169 1.229300 -1.327855 39 1 0 -2.812919 0.067704 -2.525798 40 1 0 -5.990692 -1.460179 0.949716 41 1 0 -5.210858 -0.312635 -3.120340 42 1 0 -3.526556 2.297248 2.294918 43 1 0 3.085493 -1.356996 3.204657 44 1 0 -2.666574 4.519247 -1.123515 45 1 0 5.103909 -0.920249 2.290935 46 1 0 3.102732 -0.125509 -1.428263 47 1 0 7.237933 -0.218796 1.305230 48 1 0 5.257996 0.578730 -2.434048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.082002 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333957 8.719876 3.128346 4.803016 7 N 5.937868 4.750811 6.550338 2.774371 1.351300 8 N 7.162871 4.991000 6.397783 4.786302 2.189985 9 N 9.353280 12.851132 15.796474 9.550672 11.078789 10 C 3.865294 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678398 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419866 2.918842 14 C 3.914420 4.091811 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481341 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257452 9.977697 4.400757 5.653837 19 C 6.535787 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965194 3.832686 6.107916 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143447 5.873028 23 C 7.496823 3.590774 1.340602 4.994238 5.001884 24 C 3.979658 7.636233 11.137369 5.196568 6.605728 25 C 7.079832 5.387876 6.623385 4.018331 2.089938 26 C 4.704441 8.722199 12.439755 6.561260 7.726145 27 C 4.975673 8.068260 11.082542 4.920066 6.692773 28 C 6.079266 9.998244 13.545097 7.484229 8.744542 29 C 6.293514 9.431187 12.304506 6.089739 7.842745 30 C 6.767551 10.322408 13.489058 7.286214 8.801429 31 C 8.192395 11.712847 14.749166 8.511253 10.037882 32 H 2.768475 2.335639 6.072307 3.304540 4.108584 33 H 3.280484 3.894756 7.443636 2.595156 2.073012 34 H 3.418393 2.310879 6.349140 3.355398 2.059617 35 H 4.381660 4.951599 6.939527 2.532279 5.194758 36 H 4.783732 3.902349 5.447988 3.104776 5.175962 37 H 3.818115 4.597139 7.066980 3.848512 5.940294 38 H 5.212540 4.606711 6.393970 0.977280 2.437882 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937094 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458154 42 H 5.871830 3.461621 6.134080 4.881019 2.132005 43 H 2.447239 6.817467 11.111315 6.188433 6.698280 44 H 8.013491 6.389355 7.120203 4.612276 3.131186 45 H 4.435787 8.692564 12.674610 7.055257 7.966075 46 H 4.905846 7.453322 10.162597 3.997356 6.046903 47 H 6.778647 10.853234 14.536706 8.521253 9.645812 48 H 7.116989 9.911672 12.426770 6.247240 8.153837 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953504 2.254588 0.000000 9 N 7.612266 10.682302 12.665948 0.000000 10 C 3.231404 2.975142 4.500263 10.384955 0.000000 11 C 2.496324 4.452798 5.943369 10.050965 1.562185 12 C 3.578357 2.428357 3.609010 10.427764 1.547233 13 C 4.673092 3.425791 4.413729 11.829568 1.535099 14 C 3.026475 5.382753 7.028212 10.101651 2.553335 15 C 1.298573 4.886927 6.493561 8.872161 2.558258 16 C 5.522446 4.315646 4.695329 12.928529 2.577940 17 C 5.502028 3.708721 4.733293 12.225790 2.548383 18 C 1.377346 5.984839 7.748963 6.865691 4.442051 19 C 6.853256 5.239070 5.248143 14.226294 3.868046 20 C 6.837348 4.737829 5.279655 13.580008 3.844457 21 C 6.049367 2.198897 1.323978 12.262027 3.605419 22 C 2.314934 6.472797 7.941882 7.775207 4.817183 23 C 7.397788 5.390300 5.499149 14.499885 4.333218 24 C 2.453921 6.697894 8.592379 5.395662 5.551375 25 C 6.390923 1.323776 1.353400 11.713731 4.126992 26 C 3.744087 7.869228 9.650913 4.833085 6.837459 27 C 2.830060 6.511802 8.586789 4.834392 5.615282 28 C 4.878651 8.728053 10.575652 3.510943 7.937044 29 C 4.215344 7.521589 9.610419 3.512008 6.907422 30 C 5.072482 8.577187 10.561794 2.592093 7.972795 31 C 6.467294 9.708440 11.697442 1.163263 9.290392 32 H 3.329281 4.968002 6.101489 10.939753 2.143730 33 H 2.956690 2.732893 4.161227 9.451431 2.160266 34 H 4.061692 3.303249 3.920119 11.111777 2.194169 35 H 2.797759 5.289828 7.174567 9.319134 2.831703 36 H 4.064222 5.509604 6.985311 11.066979 2.767778 37 H 3.259652 6.386860 7.987361 10.143927 3.502204 38 H 3.785929 1.919977 4.054046 9.718770 1.934198 39 H 5.275931 3.553409 4.964697 11.525923 2.708999 40 H 7.584330 6.075595 5.804480 15.064478 4.730885 41 H 7.579724 5.313030 5.865511 13.991206 4.713961 42 H 6.402695 3.228132 2.152453 12.870171 4.015216 43 H 3.358863 7.333003 8.684138 7.746889 5.836771 44 H 7.093241 2.103200 2.150051 11.871225 4.960903 45 H 4.107999 8.274710 9.898347 5.633974 7.127694 46 H 2.448956 5.778933 7.936982 5.653883 4.836727 47 H 5.845271 9.672685 11.442658 3.493067 8.914863 48 H 4.844357 7.665567 9.815179 3.495149 7.235732 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632396 4.921109 18 C 3.675613 4.450110 5.912661 4.279818 2.220806 19 C 4.439441 4.407390 2.451824 4.840979 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173818 21 C 4.908737 2.534391 3.631224 6.127588 5.436770 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181653 6.530930 24 C 4.941259 5.570806 7.049671 5.332997 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171911 6.704365 8.343394 6.610268 4.731302 27 C 5.221577 5.827081 7.066206 5.376367 4.121959 28 C 7.363540 7.833014 9.447714 7.685363 5.978773 29 C 6.584060 7.093809 8.336215 6.648822 5.507581 30 C 7.546184 8.008573 9.450223 7.707422 6.308817 31 C 8.920648 9.330594 10.749534 9.013541 7.719387 32 H 1.094284 2.817338 2.632474 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545135 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783997 3.750274 39 H 3.762284 3.871993 2.130501 3.646569 4.948969 40 H 5.149368 5.092272 3.427713 5.616227 6.467612 41 H 5.630705 5.713423 3.427732 5.394069 7.032029 42 H 5.101408 2.874431 3.939334 6.406800 5.623074 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288202 6.982572 45 H 6.359226 6.877115 8.609990 6.919059 4.862488 46 H 4.568274 5.232637 6.222525 4.613684 3.713695 47 H 8.303205 8.732990 10.430753 8.661349 6.875693 48 H 7.046914 7.528432 8.586641 6.976536 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774566 4.309848 6.821772 4.537027 4.997883 22 C 6.661478 7.300768 1.373701 8.013821 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805586 1.470261 9.271653 9.174085 25 C 4.907327 4.345873 7.246300 5.580871 5.079935 26 C 9.131703 9.162864 2.511223 10.497472 10.528290 27 C 8.122971 7.588972 2.482009 9.424335 8.960031 28 C 10.328023 10.157971 3.780524 11.686261 11.536312 29 C 9.444104 8.757724 3.762024 10.728442 10.118433 30 C 10.474144 9.982418 4.273626 11.797277 11.356348 31 C 11.819731 11.200304 5.702437 13.128427 12.564513 32 H 2.737828 3.854096 4.308106 3.968224 4.821083 33 H 4.139578 4.492887 3.624082 5.471832 5.749616 34 H 2.893106 4.123966 4.788852 4.170149 5.118786 35 H 4.556739 3.846058 4.094836 5.575698 4.996025 36 H 3.357630 3.005541 5.346652 4.139244 3.846869 37 H 4.534874 4.633541 4.297253 5.496374 5.577598 38 H 4.024287 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706036 4.802249 7.096301 4.396615 5.369703 43 H 7.580029 8.340404 2.220076 8.921444 9.592405 44 H 5.794192 4.896810 7.949795 6.364292 5.537630 45 H 9.253814 9.553526 2.745284 10.622324 10.893370 46 H 7.362237 6.631082 2.669138 8.618313 7.990148 47 H 11.258331 11.187213 4.656184 12.625502 12.564446 48 H 9.784749 8.841058 4.629541 11.014225 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075063 8.853522 0.000000 24 C 7.810679 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632442 7.934550 0.000000 26 C 8.856268 3.028205 11.109427 1.403498 9.054013 27 C 7.969849 3.776492 9.769567 1.403040 7.738124 28 C 9.891203 4.411627 12.214531 2.425657 9.875116 29 C 9.103077 4.958785 11.004297 2.426308 8.679135 30 C 10.008085 5.219717 12.172677 2.803570 9.708946 31 C 11.232482 6.624899 13.443411 4.232401 10.783077 32 H 4.949733 4.212607 4.840847 5.688375 6.038142 33 H 3.200441 3.825931 6.132690 4.648754 3.870787 34 H 2.647583 4.610458 5.110172 6.051146 4.137416 35 H 6.406699 4.867425 5.732648 4.897984 6.524117 36 H 6.152942 5.780639 4.320493 6.397101 6.580596 37 H 7.008958 4.632461 5.935246 5.357787 7.592184 38 H 3.678261 5.671207 5.128457 5.624167 3.141221 39 H 4.690868 7.285083 3.373465 7.429856 4.283896 40 H 5.049445 8.513263 2.162546 9.985743 6.330023 41 H 5.781473 9.439145 2.145188 9.847410 5.545501 42 H 1.081154 6.944900 5.170813 8.200643 3.149823 43 H 7.614237 1.080627 9.824746 2.948847 8.471834 44 H 3.135868 8.483308 6.223469 8.496749 1.081442 45 H 9.012307 2.731843 11.352540 2.165178 9.437394 46 H 7.364565 4.040697 8.865433 2.146876 7.025912 47 H 10.744838 5.071702 13.204328 3.408799 10.789352 48 H 9.426999 5.900525 11.158068 3.409678 8.775877 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141434 8.077002 7.520689 8.393765 33 H 5.727769 4.960232 6.829742 6.197948 7.037604 34 H 7.077647 6.511611 8.297123 7.818474 8.629998 35 H 6.236084 4.686415 7.176637 5.873450 7.026266 36 H 7.691754 6.364657 8.751136 7.605364 8.718691 37 H 6.518108 5.549375 7.615840 6.801311 7.744504 38 H 6.947441 5.280437 7.802323 6.356106 7.549504 39 H 8.816795 7.033950 9.704067 8.110284 9.394675 40 H 11.152613 10.246968 12.390326 11.578496 12.591274 41 H 11.227048 9.502886 12.162338 10.583587 11.874608 42 H 9.177496 8.521142 10.292813 9.710260 10.540648 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614938 8.149924 10.323763 8.968831 10.031417 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354964 3.255478 0.000000 34 H 9.991091 2.608153 1.779345 0.000000 35 H 8.268180 3.059467 4.258613 4.745710 0.000000 36 H 9.998113 2.498180 4.714949 4.529437 1.776223 37 H 9.053889 2.475426 4.853184 4.878073 1.774293 38 H 8.716652 4.034416 2.596617 3.460216 3.486848 39 H 10.543840 4.313182 4.529721 4.582423 3.541088 40 H 13.949168 4.494019 6.149578 4.651186 6.446168 41 H 13.019941 5.800368 6.602956 6.118750 5.556937 42 H 11.811228 4.913822 3.583903 2.548084 6.842508 43 H 6.635636 5.145360 4.667424 5.392692 5.923642 44 H 11.008123 6.969267 4.765359 5.189588 7.119084 45 H 4.581514 6.841620 5.918618 7.088689 6.704747 46 H 4.597874 5.574043 4.486427 6.013961 3.823052 47 H 2.675310 8.954790 7.711387 9.131680 8.198067 48 H 2.675982 8.049685 6.696994 8.348018 6.086849 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160632 4.704099 2.417850 0.000000 40 H 4.943009 6.141596 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419913 7.186389 4.509242 5.359053 4.690394 43 H 6.815656 5.592481 6.666632 8.346206 9.352676 44 H 7.264371 8.337992 3.665571 4.669481 7.148537 45 H 8.005242 6.735936 7.466529 9.319503 11.188412 46 H 5.530272 4.931009 4.381817 6.019704 9.493496 47 H 9.738496 8.532571 8.828273 10.760041 13.291498 48 H 7.848846 7.210308 6.450119 8.087598 11.922247 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814445 4.166837 9.292447 0.000000 45 H 11.663856 9.210713 2.258238 10.081021 0.000000 46 H 8.486102 7.979930 4.793829 7.412929 4.297529 47 H 13.212376 11.098836 4.705961 11.244870 2.453101 48 H 10.529123 10.123476 6.345218 8.946730 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689327770 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1449 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2423 761. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 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 0.000000494 -0.000002861 -0.000001919 2 9 0.000000349 -0.000002052 -0.000000450 3 9 -0.000000356 0.000001354 0.000000243 4 8 -0.000000210 0.000001361 0.000000604 5 7 -0.000000076 -0.000000859 0.000003022 6 7 -0.000000044 -0.000000293 -0.000001259 7 7 -0.000000013 0.000000294 0.000003516 8 7 0.000000104 -0.000001102 0.000005000 9 7 -0.000000403 0.000002031 -0.000000567 10 6 -0.000000112 0.000000065 0.000000193 11 6 0.000000120 -0.000000378 -0.000001424 12 6 0.000000230 -0.000001199 0.000001218 13 6 -0.000000213 0.000000396 0.000000138 14 6 -0.000000136 0.000000971 -0.000002564 15 6 0.000000365 -0.000000883 -0.000001630 16 6 0.000000260 -0.000000589 -0.000000201 17 6 -0.000000241 0.000001849 0.000000685 18 6 0.000000163 -0.000001128 -0.000001653 19 6 0.000000091 -0.000000383 -0.000000015 20 6 -0.000000366 0.000002210 0.000000498 21 6 0.000000271 -0.000001603 0.000003534 22 6 0.000000500 -0.000002571 -0.000001780 23 6 -0.000000183 0.000001054 0.000000293 24 6 0.000000121 -0.000000468 -0.000001314 25 6 -0.000000342 0.000000505 0.000004842 26 6 0.000000383 -0.000001242 -0.000001586 27 6 -0.000000171 0.000001035 -0.000000963 28 6 0.000000107 -0.000000605 -0.000001502 29 6 -0.000000183 0.000001649 -0.000000584 30 6 -0.000000076 0.000000848 -0.000000958 31 6 -0.000000327 0.000001486 -0.000000696 32 1 0.000000310 -0.000001206 -0.000001820 33 1 0.000000226 -0.000001332 0.000001318 34 1 0.000000384 -0.000002194 0.000000888 35 1 -0.000000298 0.000001847 -0.000002204 36 1 -0.000000179 0.000001433 -0.000002516 37 1 -0.000000029 0.000000631 -0.000003703 38 1 -0.000000314 0.000001439 0.000001642 39 1 -0.000000527 0.000002715 0.000000754 40 1 0.000000227 -0.000001250 -0.000000302 41 1 -0.000000642 0.000003301 0.000000782 42 1 0.000000433 -0.000002622 0.000003276 43 1 0.000000726 -0.000003505 -0.000001988 44 1 -0.000000333 0.000001153 0.000005645 45 1 0.000000479 -0.000002433 -0.000001915 46 1 -0.000000291 0.000001624 -0.000000660 47 1 0.000000245 -0.000001280 -0.000001595 48 1 -0.000000522 0.000002790 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000047 Search for a local minimum. Step number 63 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 63 DE= 2.59D-11 DEPred=-6.32D-12 R=-4.10D+00 Trust test=-4.10D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00043 0.00174 0.00244 0.00336 0.00520 Eigenvalues --- 0.00602 0.00978 0.01323 0.01469 0.01493 Eigenvalues --- 0.01802 0.01913 0.01954 0.02055 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02295 0.02470 Eigenvalues --- 0.02506 0.02697 0.02907 0.03887 0.04786 Eigenvalues --- 0.04885 0.04946 0.05320 0.05597 0.05626 Eigenvalues --- 0.05691 0.05893 0.06186 0.06717 0.07003 Eigenvalues --- 0.07499 0.08186 0.08618 0.09335 0.12454 Eigenvalues --- 0.14627 0.15283 0.15666 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16012 Eigenvalues --- 0.16034 0.16101 0.16133 0.16989 0.17351 Eigenvalues --- 0.17967 0.18743 0.20099 0.21902 0.21999 Eigenvalues --- 0.22647 0.22793 0.23379 0.23777 0.24155 Eigenvalues --- 0.24165 0.24639 0.24759 0.24935 0.25028 Eigenvalues --- 0.25110 0.25727 0.25869 0.26344 0.26951 Eigenvalues --- 0.27245 0.28344 0.29238 0.29505 0.31072 Eigenvalues --- 0.32254 0.32929 0.33740 0.34439 0.34492 Eigenvalues --- 0.34520 0.34549 0.34819 0.35009 0.35359 Eigenvalues --- 0.35396 0.35417 0.35462 0.35478 0.35542 Eigenvalues --- 0.35570 0.35618 0.35706 0.36039 0.36085 Eigenvalues --- 0.36310 0.41332 0.41912 0.42358 0.42548 Eigenvalues --- 0.42916 0.44327 0.44959 0.45633 0.46244 Eigenvalues --- 0.46621 0.46876 0.47330 0.47477 0.47592 Eigenvalues --- 0.47873 0.48752 0.49300 0.50049 0.52233 Eigenvalues --- 0.53200 0.54350 0.55977 0.56830 0.61267 Eigenvalues --- 0.63979 0.66842 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.64862291D-12. 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=T Rises=F RFO-DIIS coefs: 0.20064 0.79936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 -0.00000 -0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 -0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 -0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 -0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 -0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.203579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717559 2.571031 2 9 0 -3.569019 -1.119689 1.742123 3 9 0 -7.011751 -1.113239 -1.426496 4 8 0 -0.871376 0.273055 -1.265559 5 7 0 -2.120321 2.042580 0.712806 6 7 0 1.547394 -1.021883 0.237516 7 7 0 -1.811944 2.737045 -0.404616 8 7 0 -3.472995 3.764856 0.721298 9 7 0 8.646045 0.961588 -1.665533 10 6 0 -1.558780 -0.215594 -0.141359 11 6 0 -0.888447 -1.567471 0.262996 12 6 0 -1.430069 0.804260 1.015042 13 6 0 -3.037044 -0.461442 -0.474262 14 6 0 -0.806245 -2.524846 -0.929119 15 6 0 0.476067 -1.387620 0.873743 16 6 0 -3.968786 -0.897413 0.469190 17 6 0 -3.518175 -0.259381 -1.770196 18 6 0 2.649622 -0.972646 1.061987 19 6 0 -5.304880 -1.123483 0.181533 20 6 0 -4.850663 -0.472856 -2.110414 21 6 0 -3.111896 2.667153 1.367498 22 6 0 2.402366 -1.318574 2.368224 23 6 0 -5.723348 -0.901793 -1.122323 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653381 3.757816 -0.355676 26 6 0 5.123523 -0.588483 1.258135 27 6 0 4.012531 -0.142307 -0.838903 28 6 0 6.332663 -0.196596 0.707987 29 6 0 5.216833 0.251303 -1.400572 30 6 0 6.386788 0.227286 -0.628466 31 6 0 7.632058 0.631946 -1.200401 32 1 0 -1.531295 -2.011222 1.029342 33 1 0 -0.370845 1.027305 1.166602 34 1 0 -1.849750 0.411554 1.941043 35 1 0 -0.150374 -2.115446 -1.698758 36 1 0 -1.797043 -2.689001 -1.360407 37 1 0 -0.407158 -3.490129 -0.606776 38 1 0 -1.063170 1.229303 -1.327852 39 1 0 -2.812919 0.067709 -2.525798 40 1 0 -5.990692 -1.460181 0.949713 41 1 0 -5.210859 -0.312628 -3.120340 42 1 0 -3.526556 2.297244 2.294924 43 1 0 3.085493 -1.357003 3.204654 44 1 0 -2.666576 4.519249 -1.123505 45 1 0 5.103902 -0.920206 2.290948 46 1 0 3.102740 -0.125548 -1.428275 47 1 0 7.237926 -0.218758 1.305242 48 1 0 5.258005 0.578689 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.082002 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333957 8.719877 3.128346 4.803017 7 N 5.937869 4.750811 6.550337 2.774372 1.351300 8 N 7.162870 4.991000 6.397782 4.786303 2.189985 9 N 9.353281 12.851133 15.796475 9.550673 11.078793 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678397 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914420 4.091811 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481341 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257452 9.977697 4.400758 5.653836 19 C 6.535786 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965194 3.832686 6.107916 4.205309 1.342362 22 C 1.712523 6.007412 10.152225 5.143447 5.873028 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636233 11.137370 5.196568 6.605728 25 C 7.079832 5.387876 6.623385 4.018331 2.089938 26 C 4.704441 8.722196 12.439754 6.561257 7.726134 27 C 4.975674 8.068264 11.082544 4.920073 6.692788 28 C 6.079266 9.998242 13.545096 7.484226 8.744533 29 C 6.293515 9.431190 12.304508 6.089745 7.842759 30 C 6.767551 10.322409 13.489059 7.286215 8.801432 31 C 8.192396 11.712848 14.749167 8.511254 10.037885 32 H 2.768474 2.335639 6.072307 3.304540 4.108584 33 H 3.280483 3.894756 7.443636 2.595156 2.073012 34 H 3.418392 2.310879 6.349139 3.355398 2.059617 35 H 4.381660 4.951599 6.939528 2.532280 5.194758 36 H 4.783732 3.902349 5.447988 3.104775 5.175962 37 H 3.818115 4.597138 7.066979 3.848512 5.940294 38 H 5.212540 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458154 42 H 5.871829 3.461621 6.134080 4.881020 2.132005 43 H 2.447239 6.817467 11.111315 6.188434 6.698281 44 H 8.013491 6.389354 7.120202 4.612276 3.131186 45 H 4.435788 8.692558 12.674609 7.055251 7.966055 46 H 4.905846 7.453329 10.162601 3.997369 6.046931 47 H 6.778647 10.853230 14.536705 8.521249 9.645797 48 H 7.116989 9.911677 12.426774 6.247249 8.153860 6 7 8 9 10 6 N 0.000000 7 N 5.082030 0.000000 8 N 6.953504 2.254588 0.000000 9 N 7.612266 10.682307 12.665954 0.000000 10 C 3.231404 2.975142 4.500263 10.384956 0.000000 11 C 2.496325 4.452798 5.943369 10.050964 1.562185 12 C 3.578357 2.428357 3.609010 10.427766 1.547233 13 C 4.673093 3.425791 4.413730 11.829569 1.535099 14 C 3.026475 5.382753 7.028213 10.101649 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522446 4.315645 4.695329 12.928530 2.577940 17 C 5.502028 3.708720 4.733293 12.225791 2.548383 18 C 1.377346 5.984839 7.748963 6.865691 4.442051 19 C 6.853256 5.239069 5.248143 14.226295 3.868046 20 C 6.837349 4.737829 5.279655 13.580010 3.844457 21 C 6.049367 2.198897 1.323978 12.262031 3.605419 22 C 2.314934 6.472797 7.941882 7.775207 4.817183 23 C 7.397789 5.390299 5.499148 14.499886 4.333218 24 C 2.453921 6.697896 8.592380 5.395662 5.551375 25 C 6.390924 1.323776 1.353399 11.713737 4.126992 26 C 3.744088 7.869217 9.650900 4.833085 6.837456 27 C 2.830059 6.511819 8.586807 4.834392 5.615288 28 C 4.878651 8.728044 10.575642 3.510943 7.937041 29 C 4.215343 7.521606 9.610437 3.512008 6.907427 30 C 5.072482 8.577191 10.561798 2.592093 7.972796 31 C 6.467294 9.708444 11.697446 1.163263 9.290393 32 H 3.329281 4.968002 6.101489 10.939753 2.143730 33 H 2.956690 2.732893 4.161227 9.451434 2.160266 34 H 4.061691 3.303249 3.920119 11.111779 2.194168 35 H 2.797759 5.289829 7.174568 9.319132 2.831703 36 H 4.064222 5.509604 6.985311 11.066977 2.767777 37 H 3.259654 6.386861 7.987361 10.143925 3.502204 38 H 3.785930 1.919977 4.054047 9.718773 1.934198 39 H 5.275931 3.553409 4.964697 11.525924 2.708999 40 H 7.584331 6.075594 5.804479 15.064479 4.730885 41 H 7.579725 5.313030 5.865511 13.991207 4.713961 42 H 6.402695 3.228132 2.152452 12.870174 4.015216 43 H 3.358863 7.333005 8.684139 7.746891 5.836771 44 H 7.093241 2.103200 2.150051 11.871232 4.960903 45 H 4.108001 8.274689 9.898321 5.633974 7.127688 46 H 2.448954 5.778965 7.937014 5.653882 4.836738 47 H 5.845271 9.672669 11.442639 3.493067 8.914859 48 H 4.844356 7.665593 9.815208 3.495148 7.235739 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450110 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840979 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908737 2.534391 3.631225 6.127588 5.436769 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570807 7.049671 5.332997 3.584387 25 C 5.644150 3.478340 4.238325 6.573628 6.146578 26 C 6.171912 6.704357 8.343392 6.610274 4.731302 27 C 5.221576 5.827092 7.066210 5.376359 4.121959 28 C 7.363541 7.833007 9.447712 7.685367 5.978773 29 C 6.584059 7.093819 8.336219 6.648815 5.507581 30 C 7.546184 8.008575 9.450224 7.707421 6.308817 31 C 8.920648 9.330597 10.749536 9.013539 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545136 1.090927 2.745892 36 H 2.172283 4.240318 2.699050 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630705 5.713422 3.427732 5.394069 7.032030 42 H 5.101409 2.874431 3.939335 6.406800 5.623074 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359228 6.877100 8.609986 6.919071 4.862489 46 H 4.568272 5.232657 6.222533 4.613670 3.713694 47 H 8.303206 8.732979 10.430749 8.661357 6.875694 48 H 7.046913 7.528448 8.586648 6.976525 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774566 4.309848 6.821771 4.537027 4.997883 22 C 6.661478 7.300769 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805587 1.470261 9.271653 9.174086 25 C 4.907326 4.345873 7.246301 5.580871 5.079934 26 C 9.131700 9.162862 2.511223 10.497470 10.528289 27 C 8.122975 7.588976 2.482009 9.424338 8.960034 28 C 10.328021 10.157970 3.780524 11.686260 11.536311 29 C 9.444107 8.757728 3.762024 10.728445 10.118436 30 C 10.474145 9.982419 4.273626 11.797278 11.356349 31 C 11.819732 11.200305 5.702437 13.128428 12.564515 32 H 2.737828 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624082 5.471832 5.749616 34 H 2.893106 4.123966 4.788851 4.170148 5.118785 35 H 4.556740 3.846059 4.094836 5.575699 4.996027 36 H 3.357630 3.005541 5.346653 4.139244 3.846869 37 H 4.534873 4.633542 4.297254 5.496374 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352230 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706036 4.802250 7.096300 4.396615 5.369703 43 H 7.580029 8.340405 2.220076 8.921443 9.592405 44 H 5.794192 4.896809 7.949796 6.364291 5.537629 45 H 9.253809 9.553523 2.745284 10.622320 10.893368 46 H 7.362243 6.631089 2.669138 8.618319 7.990153 47 H 11.258328 11.187211 4.656185 12.625499 12.564444 48 H 9.784754 8.841064 4.629541 11.014229 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075063 8.853522 0.000000 24 C 7.810679 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632442 7.934551 0.000000 26 C 8.856255 3.028204 11.109426 1.403498 9.054001 27 C 7.969865 3.776493 9.769570 1.403040 7.738142 28 C 9.891194 4.411627 12.214529 2.425657 9.875107 29 C 9.103092 4.958786 11.004300 2.426308 8.679153 30 C 10.008088 5.219717 12.172678 2.803570 9.708950 31 C 11.232486 6.624899 13.443412 4.232401 10.783083 32 H 4.949732 4.212607 4.840848 5.688375 6.038142 33 H 3.200441 3.825930 6.132690 4.648755 3.870787 34 H 2.647583 4.610458 5.110172 6.051146 4.137416 35 H 6.406700 4.867425 5.732650 4.897983 6.524118 36 H 6.152942 5.780640 4.320494 6.397101 6.580596 37 H 7.008958 4.632462 5.935246 5.357788 7.592185 38 H 3.678261 5.671208 5.128456 5.624169 3.141221 39 H 4.690868 7.285083 3.373465 7.429857 4.283896 40 H 5.049445 8.513263 2.162546 9.985743 6.330022 41 H 5.781473 9.439145 2.145188 9.847410 5.545500 42 H 1.081154 6.944899 5.170813 8.200644 3.149823 43 H 7.614238 1.080627 9.824746 2.948848 8.471836 44 H 3.135867 8.483309 6.223468 8.496750 1.081442 45 H 9.012283 2.731842 11.352537 2.165178 9.437370 46 H 7.364593 4.040698 8.865437 2.146876 7.025945 47 H 10.744821 5.071702 13.204326 3.408799 10.789334 48 H 9.427024 5.900526 11.158072 3.409678 8.775907 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141433 8.077002 7.520687 8.393764 33 H 5.727759 4.960245 6.829735 6.197960 7.037606 34 H 7.077639 6.511621 8.297117 7.818483 8.629999 35 H 6.236090 4.686407 7.176641 5.873442 7.026265 36 H 7.691760 6.364650 8.751140 7.605357 8.718690 37 H 6.518119 5.549365 7.615848 6.801301 7.744504 38 H 6.947435 5.280448 7.802319 6.356116 7.549507 39 H 8.816794 7.033954 9.704066 8.110288 9.394676 40 H 11.152611 10.246971 12.390324 11.578499 12.591274 41 H 11.227047 9.502889 12.162337 10.583590 11.874610 42 H 9.177484 8.521157 10.292803 9.710274 10.540651 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614925 8.149944 10.323752 8.968850 10.031422 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354967 3.255477 0.000000 34 H 9.991093 2.608153 1.779345 0.000000 35 H 8.268178 3.059467 4.258613 4.745710 0.000000 36 H 9.998112 2.498181 4.714949 4.529436 1.776223 37 H 9.053888 2.475426 4.853184 4.878072 1.774293 38 H 8.716655 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313182 4.529721 4.582422 3.541089 40 H 13.949168 4.494019 6.149577 4.651185 6.446169 41 H 13.019943 5.800369 6.602956 6.118750 5.556938 42 H 11.811231 4.913822 3.583903 2.548084 6.842509 43 H 6.635637 5.145359 4.667425 5.392693 5.923641 44 H 11.008129 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841623 5.918599 7.088674 6.704757 46 H 4.597874 5.574041 4.486452 6.013979 3.823035 47 H 2.675310 8.954791 7.711374 9.131669 8.198074 48 H 2.675982 8.049682 6.697013 8.348032 6.086837 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986569 4.819060 0.000000 39 H 3.160631 4.704099 2.417849 0.000000 40 H 4.943010 6.141596 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419914 7.186389 4.509243 5.359053 4.690394 43 H 6.815656 5.592481 6.666634 8.346206 9.352675 44 H 7.264371 8.337993 3.665572 4.669481 7.148536 45 H 8.005253 6.735955 7.466518 9.319500 11.188409 46 H 5.530259 4.930988 4.381839 6.019712 9.493501 47 H 9.738503 8.532584 8.828265 10.760038 13.291495 48 H 7.848836 7.210292 6.450136 8.087604 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.484548 7.609226 0.000000 44 H 5.814444 4.166837 9.292449 0.000000 45 H 11.663854 9.210690 2.258235 10.080997 0.000000 46 H 8.486107 7.979956 4.793831 7.412964 4.297529 47 H 13.212374 11.098820 4.705961 11.244851 2.453101 48 H 10.529128 10.123499 6.345220 8.946763 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688381223 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2256 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 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 0.000000607 -0.000002861 -0.000001881 2 9 0.000000383 -0.000002059 -0.000000393 3 9 -0.000000261 0.000001377 0.000000265 4 8 -0.000000268 0.000001380 0.000000612 5 7 0.000000116 -0.000000794 0.000002726 6 7 -0.000000010 -0.000000269 -0.000001351 7 7 -0.000000185 0.000000398 0.000003547 8 7 0.000000021 -0.000000918 0.000005022 9 7 -0.000000360 0.000002045 -0.000000573 10 6 -0.000000031 0.000000118 0.000000150 11 6 0.000000156 -0.000000389 -0.000001467 12 6 0.000000195 -0.000001227 0.000001272 13 6 -0.000000062 0.000000408 0.000000282 14 6 -0.000000134 0.000001017 -0.000002523 15 6 0.000000224 -0.000000914 -0.000001624 16 6 0.000000176 -0.000000618 -0.000000171 17 6 -0.000000382 0.000001853 0.000000483 18 6 0.000000332 -0.000001131 -0.000001473 19 6 -0.000000017 -0.000000370 -0.000000143 20 6 -0.000000366 0.000002197 0.000000545 21 6 0.000000156 -0.000001635 0.000003689 22 6 0.000000441 -0.000002572 -0.000001878 23 6 -0.000000201 0.000001042 0.000000331 24 6 0.000000075 -0.000000478 -0.000001341 25 6 -0.000000085 0.000000220 0.000004749 26 6 0.000000271 -0.000001279 -0.000001589 27 6 -0.000000161 0.000001007 -0.000000841 28 6 0.000000159 -0.000000615 -0.000001475 29 6 -0.000000254 0.000001679 -0.000000662 30 6 -0.000000095 0.000000837 -0.000000910 31 6 -0.000000290 0.000001511 -0.000000735 32 1 0.000000262 -0.000001220 -0.000001815 33 1 0.000000219 -0.000001332 0.000001311 34 1 0.000000382 -0.000002211 0.000000918 35 1 -0.000000291 0.000001845 -0.000002216 36 1 -0.000000203 0.000001427 -0.000002526 37 1 -0.000000018 0.000000626 -0.000003698 38 1 -0.000000299 0.000001414 0.000001670 39 1 -0.000000515 0.000002708 0.000000742 40 1 0.000000249 -0.000001235 -0.000000302 41 1 -0.000000614 0.000003297 0.000000805 42 1 0.000000411 -0.000002663 0.000003354 43 1 0.000000684 -0.000003505 -0.000002019 44 1 -0.000000358 0.000001164 0.000005658 45 1 0.000000491 -0.000002442 -0.000001943 46 1 -0.000000297 0.000001645 -0.000000673 47 1 0.000000257 -0.000001292 -0.000001602 48 1 -0.000000510 0.000002814 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 64 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 64 DE= -7.32D-11 DEPred=-6.20D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00038 0.00237 0.00270 0.00337 0.00513 Eigenvalues --- 0.00601 0.00976 0.01310 0.01473 0.01494 Eigenvalues --- 0.01803 0.01904 0.01953 0.02055 0.02067 Eigenvalues --- 0.02125 0.02131 0.02160 0.02162 0.02173 Eigenvalues --- 0.02180 0.02191 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02468 Eigenvalues --- 0.02506 0.02696 0.02908 0.03880 0.04781 Eigenvalues --- 0.04872 0.04941 0.05315 0.05595 0.05616 Eigenvalues --- 0.05691 0.05891 0.06188 0.06717 0.07019 Eigenvalues --- 0.07496 0.08145 0.08611 0.09337 0.12381 Eigenvalues --- 0.14598 0.15013 0.15649 0.15966 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16032 0.16103 0.16126 0.16985 0.17366 Eigenvalues --- 0.17950 0.18736 0.20118 0.21715 0.21981 Eigenvalues --- 0.22575 0.22710 0.23380 0.23690 0.24154 Eigenvalues --- 0.24169 0.24626 0.24765 0.24932 0.25026 Eigenvalues --- 0.25099 0.25729 0.25862 0.26246 0.26956 Eigenvalues --- 0.27250 0.28307 0.29368 0.29513 0.30869 Eigenvalues --- 0.32203 0.32842 0.33912 0.34438 0.34489 Eigenvalues --- 0.34529 0.34552 0.34823 0.35003 0.35323 Eigenvalues --- 0.35396 0.35409 0.35445 0.35479 0.35540 Eigenvalues --- 0.35565 0.35618 0.35696 0.36027 0.36058 Eigenvalues --- 0.36377 0.41324 0.41925 0.42355 0.42409 Eigenvalues --- 0.42920 0.44121 0.44835 0.45615 0.46241 Eigenvalues --- 0.46633 0.47000 0.47315 0.47485 0.47596 Eigenvalues --- 0.47844 0.48761 0.49254 0.50105 0.51983 Eigenvalues --- 0.53108 0.54388 0.55830 0.56806 0.61353 Eigenvalues --- 0.63977 0.66859 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.79502618D-13. 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=T Rises=F RFO-DIIS coefs: 0.66238 0.33762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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D114 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.862625D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717525 2.571041 2 9 0 -3.569026 -1.119699 1.742116 3 9 0 -7.011740 -1.113254 -1.426521 4 8 0 -0.871373 0.273071 -1.265545 5 7 0 -2.120339 2.042582 0.712819 6 7 0 1.547399 -1.021877 0.237518 7 7 0 -1.811958 2.737055 -0.404598 8 7 0 -3.473029 3.764845 0.721305 9 7 0 8.646057 0.961543 -1.665554 10 6 0 -1.558781 -0.215585 -0.141351 11 6 0 -0.888443 -1.567460 0.263002 12 6 0 -1.430082 0.804265 1.015054 13 6 0 -3.037042 -0.461440 -0.474262 14 6 0 -0.806238 -2.524835 -0.929113 15 6 0 0.476070 -1.387605 0.873749 16 6 0 -3.968786 -0.897420 0.469183 17 6 0 -3.518168 -0.259375 -1.770199 18 6 0 2.649626 -0.972633 1.061989 19 6 0 -5.304877 -1.123496 0.181517 20 6 0 -4.850652 -0.472855 -2.110424 21 6 0 -3.111927 2.667143 1.367504 22 6 0 2.402369 -1.318545 2.368230 23 6 0 -5.723340 -0.901802 -1.122340 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653404 3.757818 -0.355661 26 6 0 5.123530 -0.588487 1.258130 27 6 0 4.012537 -0.142313 -0.838908 28 6 0 6.332672 -0.196611 0.707978 29 6 0 5.216841 0.251286 -1.400582 30 6 0 6.386797 0.227263 -0.628478 31 6 0 7.632069 0.631911 -1.200418 32 1 0 -1.531289 -2.011215 1.029349 33 1 0 -0.370859 1.027316 1.166620 34 1 0 -1.849764 0.411554 1.941052 35 1 0 -0.150371 -2.115430 -1.698753 36 1 0 -1.797036 -2.688995 -1.360399 37 1 0 -0.407144 -3.490115 -0.606772 38 1 0 -1.063172 1.229318 -1.327837 39 1 0 -2.812910 0.067723 -2.525795 40 1 0 -5.990691 -1.460201 0.949693 41 1 0 -5.210844 -0.312624 -3.120352 42 1 0 -3.526592 2.297226 2.294924 43 1 0 3.085496 -1.356966 3.204661 44 1 0 -2.666599 4.519255 -1.123486 45 1 0 5.103909 -0.920206 2.290944 46 1 0 3.102744 -0.125551 -1.428278 47 1 0 7.237936 -0.218777 1.305230 48 1 0 5.258012 0.578666 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751025 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333965 8.719876 3.128346 4.803032 7 N 5.937853 4.750812 6.550339 2.774374 1.351300 8 N 7.162858 4.990996 6.397772 4.786301 2.189984 9 N 9.353281 12.851149 15.796472 9.550680 11.078835 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091804 6.383434 2.818812 5.028329 15 C 1.750525 4.145918 7.837973 3.024902 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257462 9.977698 4.400754 5.653849 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832681 6.107907 4.205307 1.342362 22 C 1.712523 6.007421 10.152228 5.143438 5.873027 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636245 11.137370 5.196568 6.605751 25 C 7.079818 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722210 12.439756 6.561256 7.726159 27 C 4.975674 8.068275 11.082541 4.920076 6.692816 28 C 6.079266 9.998257 13.545097 7.484227 8.744564 29 C 6.293515 9.431203 12.304505 6.089750 7.842793 30 C 6.767551 10.322423 13.489057 7.286219 8.801467 31 C 8.192396 11.712863 14.749165 8.511259 10.037924 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280466 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951592 6.939515 2.532282 5.194759 36 H 4.783737 3.902337 5.447979 3.104784 5.175962 37 H 3.818126 4.597134 7.066976 3.848514 5.940294 38 H 5.212527 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937101 2.570669 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461614 6.134067 4.881017 2.132005 43 H 2.447239 6.817477 11.111320 6.188423 6.698278 44 H 8.013475 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692572 12.674612 7.055249 7.966075 46 H 4.905846 7.453338 10.162596 3.997373 6.046958 47 H 6.778647 10.853246 14.536706 8.521250 9.645828 48 H 7.116989 9.911689 12.426769 6.247256 8.153897 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953521 2.254588 0.000000 9 N 7.612265 10.682346 12.666011 0.000000 10 C 3.231409 2.975144 4.500260 10.384967 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578372 2.428357 3.609010 10.427798 1.547233 13 C 4.673095 3.425792 4.413723 11.829575 1.535099 14 C 3.026469 5.382757 7.028209 10.101636 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695323 12.928539 2.577940 17 C 5.502027 3.708721 4.733284 12.225790 2.548383 18 C 1.377346 5.984847 7.748979 6.865691 4.442054 19 C 6.853258 5.239072 5.248135 14.226301 3.868046 20 C 6.837347 4.737830 5.279644 13.580006 3.844457 21 C 6.049384 2.198897 1.323978 12.262083 3.605416 22 C 2.314934 6.472791 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499139 14.499886 4.333218 24 C 2.453921 6.697914 8.592408 5.395662 5.551381 25 C 6.390938 1.323776 1.353400 11.713786 4.126992 26 C 3.744087 7.869237 9.650933 4.833085 6.837462 27 C 2.830059 6.511845 8.586841 4.834392 5.615296 28 C 4.878651 8.728070 10.575683 3.510943 7.937049 29 C 4.215343 7.521638 9.610481 3.512008 6.907437 30 C 5.072482 8.577223 10.561845 2.592093 7.972805 31 C 6.467294 9.708481 11.697499 1.163263 9.290404 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956710 2.732892 4.161229 9.451472 2.160266 34 H 4.061708 3.303249 3.920118 11.111812 2.194169 35 H 2.797754 5.289832 7.174565 9.319120 2.831702 36 H 4.064218 5.509610 6.985306 11.066966 2.767779 37 H 3.259642 6.386864 7.987358 10.143901 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934199 39 H 5.275928 3.553409 4.964688 11.525920 2.708999 40 H 7.584334 6.075597 5.804472 15.064487 4.730885 41 H 7.579721 5.313030 5.865500 13.991198 4.713961 42 H 6.402713 3.228132 2.152452 12.870229 4.015212 43 H 3.358863 7.332995 8.684138 7.746891 5.836768 44 H 7.093254 2.103200 2.150051 11.871282 4.960903 45 H 4.108000 8.274704 9.898350 5.633974 7.127692 46 H 2.448955 5.778991 7.937045 5.653882 4.836746 47 H 5.845271 9.672695 11.442682 3.493067 8.914866 48 H 4.844356 7.665630 9.815255 3.495148 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072616 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104631 1.395821 3.821704 4.490068 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450122 5.912663 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840971 5.828233 20 C 4.746622 4.806241 2.442609 4.686512 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436773 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530932 24 C 4.941258 5.570827 7.049674 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704377 8.343396 6.610266 4.731302 27 C 5.221576 5.827116 7.066214 5.376350 4.121959 28 C 7.363540 7.833032 9.447717 7.685358 5.978773 29 C 6.584059 7.093847 8.336223 6.648805 5.507581 30 C 7.546183 8.008603 9.450229 7.707411 6.308817 31 C 8.920647 9.330627 10.749541 9.013527 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829397 4.236646 3.128197 35 H 2.166450 4.186530 3.545128 1.090927 2.745893 36 H 2.172283 4.240319 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784001 3.750271 39 H 3.762285 3.871992 2.130501 3.646571 4.948966 40 H 5.149368 5.092273 3.427713 5.616218 6.467615 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101405 2.874430 3.939326 6.406793 5.623079 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359227 6.877117 8.609990 6.919064 4.862489 46 H 4.568272 5.232680 6.222535 4.613662 3.713695 47 H 8.303205 8.733003 10.430755 8.661347 6.875693 48 H 7.046912 7.528477 8.586652 6.976514 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645334 6.824346 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309840 6.821789 4.537019 4.997874 22 C 6.661483 7.300766 1.373701 8.013826 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805585 1.470261 9.271658 9.174083 25 C 4.907325 4.345868 7.246311 5.580869 5.079930 26 C 9.131708 9.162861 2.511223 10.497476 10.528287 27 C 8.122981 7.588974 2.482009 9.424341 8.960030 28 C 10.328030 10.157969 3.780524 11.686266 11.536309 29 C 9.444114 8.757726 3.762024 10.728449 10.118432 30 C 10.474153 9.982418 4.273626 11.797283 11.356346 31 C 11.819740 11.200304 5.702437 13.128434 12.564511 32 H 2.737831 3.854101 4.308105 3.968228 4.821089 33 H 4.139578 4.492886 3.624097 5.471833 5.749615 34 H 2.893107 4.123966 4.788867 4.170149 5.118786 35 H 4.556731 3.846050 4.094834 5.575688 4.996015 36 H 3.357620 3.005542 5.346650 4.139233 3.846867 37 H 4.534870 4.633542 4.297246 5.496370 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654792 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706026 4.802239 7.096321 4.396604 5.369690 43 H 7.580035 8.340402 2.220076 8.921450 9.592405 44 H 5.794191 4.896806 7.949804 6.364290 5.537626 45 H 9.253818 9.553522 2.745284 10.622328 10.893368 46 H 7.362248 6.631085 2.669138 8.618320 7.990147 47 H 11.258337 11.187210 4.656184 12.625506 12.564442 48 H 9.784760 8.841062 4.629541 11.014232 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075054 8.853525 0.000000 24 C 7.810708 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632438 7.934574 0.000000 26 C 8.856288 3.028205 11.109428 1.403498 9.054026 27 C 7.969898 3.776492 9.769568 1.403040 7.738173 28 C 9.891234 4.411627 12.214531 2.425657 9.875140 29 C 9.103133 4.958786 11.004298 2.426308 8.679192 30 C 10.008132 5.219717 12.172678 2.803571 9.708990 31 C 11.232535 6.624899 13.443412 4.232401 10.783129 32 H 4.949727 4.212607 4.840853 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648780 3.870787 34 H 2.647582 4.610463 5.110173 6.051168 4.137415 35 H 6.406696 4.867428 5.732637 4.897978 6.524118 36 H 6.152935 5.780641 4.320485 6.397095 6.580597 37 H 7.008955 4.632463 5.935243 5.357773 7.592185 38 H 3.678260 5.671198 5.128457 5.624174 3.141222 39 H 4.690861 7.285077 3.373465 7.429852 4.283891 40 H 5.049438 8.513271 2.162547 9.985750 6.330020 41 H 5.781463 9.439143 2.145188 9.847405 5.545495 42 H 1.081154 6.944908 5.170800 8.200675 3.149823 43 H 7.614240 1.080627 9.824750 2.948848 8.471829 44 H 3.135867 8.483303 6.223466 8.496771 1.081442 45 H 9.012313 2.731843 11.352541 2.165178 9.437391 46 H 7.364623 4.040697 8.865434 2.146876 7.025974 47 H 10.744863 5.071702 13.204329 3.408799 10.789369 48 H 9.427067 5.900526 11.158070 3.409678 8.775951 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141432 8.077001 7.520686 8.393763 33 H 5.727784 4.960276 6.829764 6.197995 7.037640 34 H 7.077662 6.511645 8.297144 7.818511 8.630029 35 H 6.236084 4.686399 7.176633 5.873432 7.026255 36 H 7.691753 6.364643 8.751131 7.605349 8.718680 37 H 6.518102 5.549347 7.615829 6.801281 7.744482 38 H 6.947440 5.280459 7.802328 6.356131 7.549520 39 H 8.816789 7.033948 9.704062 8.110283 9.394672 40 H 11.152620 10.246975 12.390333 11.578504 12.591282 41 H 11.227042 9.502881 12.162332 10.583582 11.874602 42 H 9.177521 8.521192 10.292847 9.710316 10.540697 43 H 2.921152 4.322642 4.257229 5.323285 5.301069 44 H 9.614949 8.149973 10.323785 8.968889 10.031461 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355003 3.255474 0.000000 34 H 9.991124 2.608149 1.779345 0.000000 35 H 8.268167 3.059467 4.258619 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529433 1.776223 37 H 9.053865 2.475427 4.853187 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486851 39 H 10.543837 4.313187 4.529719 4.582422 3.541083 40 H 13.949176 4.494022 6.149578 4.651187 6.446157 41 H 13.019935 5.800375 6.602955 6.118750 5.556927 42 H 11.811282 4.913815 3.583906 2.548084 6.842504 43 H 6.635637 5.145360 4.667420 5.392696 5.923645 44 H 11.008175 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841621 5.918618 7.088695 6.704753 46 H 4.597874 5.574040 4.486482 6.014002 3.823027 47 H 2.675311 8.954789 7.711402 9.131697 8.198066 48 H 2.675982 8.049682 6.697049 8.348061 6.086826 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160639 4.704101 2.417848 0.000000 40 H 4.942996 6.141591 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359044 4.690383 43 H 6.815658 5.592484 6.666622 8.346200 9.352685 44 H 7.264375 8.337994 3.665573 4.669477 7.148535 45 H 8.005246 6.735941 7.466520 9.319496 11.188419 46 H 5.530253 4.930972 4.381851 6.019706 9.493504 47 H 9.738494 8.532564 8.828274 10.760034 13.291506 48 H 7.848827 7.210270 6.450153 8.087599 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609234 0.000000 44 H 5.814440 4.166836 9.292439 0.000000 45 H 11.663851 9.210724 2.258236 10.081016 0.000000 46 H 8.486098 7.979986 4.793830 7.412992 4.297529 47 H 13.212369 11.098866 4.705961 11.244885 2.453101 48 H 10.529118 10.123542 6.345219 8.946807 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684698790 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2838 2644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 1692. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 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 0.000000551 -0.000002876 -0.000001967 2 9 0.000000389 -0.000002040 -0.000000446 3 9 -0.000000265 0.000001371 0.000000283 4 8 -0.000000271 0.000001342 0.000000553 5 7 0.000000070 -0.000000910 0.000002854 6 7 0.000000128 -0.000000230 -0.000001333 7 7 -0.000000142 0.000000351 0.000003440 8 7 0.000000075 -0.000000916 0.000004989 9 7 -0.000000376 0.000002054 -0.000000566 10 6 -0.000000032 0.000000069 0.000000184 11 6 0.000000053 -0.000000292 -0.000001464 12 6 0.000000164 -0.000001188 0.000001301 13 6 -0.000000095 0.000000427 0.000000185 14 6 -0.000000105 0.000000992 -0.000002537 15 6 0.000000241 -0.000001016 -0.000001533 16 6 0.000000126 -0.000000659 -0.000000076 17 6 -0.000000331 0.000001833 0.000000545 18 6 0.000000190 -0.000001124 -0.000001564 19 6 0.000000104 -0.000000364 -0.000000038 20 6 -0.000000407 0.000002194 0.000000540 21 6 0.000000230 -0.000001602 0.000003679 22 6 0.000000564 -0.000002596 -0.000001851 23 6 -0.000000218 0.000001084 0.000000223 24 6 0.000000128 -0.000000470 -0.000001307 25 6 -0.000000211 0.000000341 0.000004808 26 6 0.000000224 -0.000001304 -0.000001577 27 6 -0.000000192 0.000000999 -0.000000840 28 6 0.000000149 -0.000000682 -0.000001258 29 6 -0.000000405 0.000001667 -0.000000753 30 6 -0.000000195 0.000000833 -0.000000908 31 6 -0.000000061 0.000001571 -0.000000837 32 1 0.000000245 -0.000001197 -0.000001836 33 1 0.000000200 -0.000001316 0.000001310 34 1 0.000000393 -0.000002228 0.000000927 35 1 -0.000000280 0.000001858 -0.000002218 36 1 -0.000000200 0.000001443 -0.000002518 37 1 -0.000000029 0.000000643 -0.000003684 38 1 -0.000000282 0.000001415 0.000001687 39 1 -0.000000511 0.000002688 0.000000732 40 1 0.000000219 -0.000001232 -0.000000317 41 1 -0.000000622 0.000003297 0.000000795 42 1 0.000000417 -0.000002661 0.000003350 43 1 0.000000683 -0.000003493 -0.000002026 44 1 -0.000000339 0.000001141 0.000005639 45 1 0.000000489 -0.000002418 -0.000001970 46 1 -0.000000265 0.000001642 -0.000000663 47 1 0.000000297 -0.000001266 -0.000001601 48 1 -0.000000490 0.000002828 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000028 Search for a local minimum. Step number 65 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 65 Trust test= 0.00D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00243 0.00266 0.00331 0.00519 Eigenvalues --- 0.00603 0.00976 0.01305 0.01471 0.01495 Eigenvalues --- 0.01802 0.01920 0.01959 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02160 0.02165 0.02173 Eigenvalues --- 0.02180 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02293 0.02470 Eigenvalues --- 0.02507 0.02694 0.02910 0.03885 0.04765 Eigenvalues --- 0.04875 0.04949 0.05316 0.05596 0.05610 Eigenvalues --- 0.05691 0.05890 0.06192 0.06711 0.06991 Eigenvalues --- 0.07503 0.08184 0.08597 0.09334 0.12430 Eigenvalues --- 0.14564 0.15174 0.15598 0.15964 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16030 0.16098 0.16132 0.16947 0.17345 Eigenvalues --- 0.17963 0.18768 0.20049 0.21753 0.21980 Eigenvalues --- 0.22629 0.22721 0.23361 0.23758 0.24114 Eigenvalues --- 0.24147 0.24611 0.24759 0.24931 0.25022 Eigenvalues --- 0.25109 0.25725 0.25867 0.26320 0.26931 Eigenvalues --- 0.27240 0.28221 0.29156 0.29507 0.30965 Eigenvalues --- 0.32237 0.32880 0.33654 0.34439 0.34485 Eigenvalues --- 0.34512 0.34544 0.34816 0.34973 0.35322 Eigenvalues --- 0.35396 0.35414 0.35454 0.35479 0.35544 Eigenvalues --- 0.35568 0.35619 0.35674 0.36003 0.36073 Eigenvalues --- 0.36298 0.41300 0.41873 0.42350 0.42469 Eigenvalues --- 0.42920 0.44166 0.44873 0.45615 0.46249 Eigenvalues --- 0.46618 0.46793 0.47328 0.47477 0.47599 Eigenvalues --- 0.47843 0.48751 0.49121 0.50035 0.52157 Eigenvalues --- 0.53136 0.54355 0.55894 0.56763 0.61093 Eigenvalues --- 0.63966 0.66801 1.26341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.36695822D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.58624002D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 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A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 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-0.00000 3.13834 D30 -0.91888 0.00000 0.00000 0.00001 0.00001 -0.91887 D31 1.25047 0.00000 0.00000 0.00001 0.00001 1.25048 D32 -2.98445 0.00000 0.00000 0.00001 0.00001 -2.98444 D33 -2.98909 0.00000 0.00000 0.00001 0.00001 -2.98908 D34 -0.81974 0.00000 0.00000 0.00001 0.00001 -0.81973 D35 1.22853 0.00000 0.00000 0.00001 0.00001 1.22854 D36 1.17730 0.00000 0.00000 0.00001 0.00001 1.17731 D37 -2.93654 0.00000 0.00000 0.00001 0.00001 -2.93652 D38 -0.88827 0.00000 0.00000 0.00001 0.00001 -0.88825 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15918 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 -0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 0.00000 0.00000 -0.00000 -0.00000 1.13125 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0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D89 -3.05954 -0.00000 0.00000 -0.00004 -0.00004 -3.05958 D90 0.08261 -0.00000 0.00000 -0.00004 -0.00004 0.08257 D91 0.08559 -0.00000 0.00000 -0.00004 -0.00004 0.08555 D92 -3.05544 0.00000 0.00000 -0.00004 -0.00004 -3.05548 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 0.00000 0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 -0.00001 -0.00001 -3.13159 D105 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 -0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.513840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717580 2.571022 2 9 0 -3.569015 -1.119689 1.742123 3 9 0 -7.011757 -1.113229 -1.426485 4 8 0 -0.871378 0.273052 -1.265565 5 7 0 -2.120313 2.042578 0.712806 6 7 0 1.547393 -1.021886 0.237512 7 7 0 -1.811942 2.737042 -0.404618 8 7 0 -3.472979 3.764860 0.721309 9 7 0 8.646042 0.961602 -1.665523 10 6 0 -1.558780 -0.215596 -0.141363 11 6 0 -0.888448 -1.567475 0.262987 12 6 0 -1.430064 0.804256 1.015038 13 6 0 -3.037045 -0.461442 -0.474262 14 6 0 -0.806248 -2.524847 -0.929130 15 6 0 0.476065 -1.387628 0.873736 16 6 0 -3.968785 -0.897411 0.469192 17 6 0 -3.518180 -0.259379 -1.770195 18 6 0 2.649619 -0.972652 1.061984 19 6 0 -5.304880 -1.123478 0.181539 20 6 0 -4.850669 -0.472850 -2.110409 21 6 0 -3.111881 2.667156 1.367506 22 6 0 2.402364 -1.318590 2.368218 23 6 0 -5.723352 -0.901786 -1.122316 24 6 0 3.944630 -0.566129 0.496870 25 6 0 -2.653373 3.757816 -0.355672 26 6 0 5.123514 -0.588450 1.258147 27 6 0 4.012536 -0.142336 -0.838911 28 6 0 6.332653 -0.196560 0.708002 29 6 0 5.216837 0.251277 -1.400578 30 6 0 6.386785 0.227292 -0.628461 31 6 0 7.632056 0.631957 -1.200394 32 1 0 -1.531297 -2.011229 1.029332 33 1 0 -0.370838 1.027298 1.166595 34 1 0 -1.849742 0.411549 1.941040 35 1 0 -0.150375 -2.115446 -1.698768 36 1 0 -1.797046 -2.688999 -1.360419 37 1 0 -0.407163 -3.490132 -0.606790 38 1 0 -1.063172 1.229301 -1.327858 39 1 0 -2.812926 0.067710 -2.525799 40 1 0 -5.990691 -1.460174 0.949721 41 1 0 -5.210868 -0.312621 -3.120334 42 1 0 -3.526535 2.297248 2.294935 43 1 0 3.085490 -1.357028 3.204648 44 1 0 -2.666571 4.519250 -1.123500 45 1 0 5.103888 -0.920147 2.290969 46 1 0 3.102749 -0.125602 -1.428292 47 1 0 7.237911 -0.218695 1.305265 48 1 0 5.258014 0.578640 -2.434074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437672 0.000000 3 F 8.751015 4.678951 0.000000 4 O 4.616147 4.273542 6.296977 0.000000 5 N 5.082006 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333952 8.719878 3.128347 4.803010 7 N 5.937875 4.750808 6.550333 2.774371 1.351300 8 N 7.162872 4.991002 6.397790 4.786305 2.189984 9 N 9.353282 12.851126 15.796479 9.550673 11.078780 10 C 3.865295 2.899301 5.673820 1.405393 2.478765 11 C 2.834074 3.094155 6.368325 2.392552 3.840874 12 C 3.678401 2.967377 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914418 4.091814 6.383445 2.818807 5.028329 15 C 1.750525 4.145909 7.837971 3.024909 4.305043 16 C 5.229845 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746579 3.663104 18 C 2.538324 6.257446 9.977697 4.400760 5.653830 19 C 6.535781 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663986 21 C 5.965195 3.832688 6.107923 4.205312 1.342362 22 C 1.712523 6.007405 10.152222 5.143451 5.873027 23 C 7.496819 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636226 11.137371 5.196570 6.605719 25 C 7.079838 5.387875 6.623385 4.018332 2.089938 26 C 4.704442 8.722184 12.439752 6.561253 7.726107 27 C 4.975674 8.068263 11.082550 4.920081 6.692795 28 C 6.079267 9.998231 13.545095 7.484222 8.744507 29 C 6.293515 9.431189 12.304514 6.089751 7.842763 30 C 6.767552 10.322402 13.489061 7.286216 8.801420 31 C 8.192397 11.712841 14.749171 8.511254 10.037873 32 H 2.768473 2.335639 6.072304 3.304540 4.108585 33 H 3.280490 3.894755 7.443636 2.595156 2.073012 34 H 3.418393 2.310878 6.349139 3.355398 2.059616 35 H 4.381658 4.951602 6.939535 2.532279 5.194758 36 H 4.783730 3.902355 5.447993 3.104771 5.175962 37 H 3.818112 4.597141 7.066982 3.848511 5.940294 38 H 5.212547 4.606710 6.393968 0.977280 2.437883 39 H 6.469524 4.494079 4.498143 2.323781 3.855953 40 H 6.937088 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458155 42 H 5.871827 3.461627 6.134092 4.881023 2.132005 43 H 2.447238 6.817459 11.111311 6.188439 6.698282 44 H 8.013497 6.389353 7.120200 4.612277 3.131186 45 H 4.435789 8.692542 12.674604 7.055244 7.966016 46 H 4.905847 7.453333 10.162610 3.997386 6.046957 47 H 6.778647 10.853216 14.536701 8.521242 9.645762 48 H 7.116990 9.911679 12.426783 6.247259 8.153875 6 7 8 9 10 6 N 0.000000 7 N 5.082027 0.000000 8 N 6.953497 2.254588 0.000000 9 N 7.612266 10.682299 12.665934 0.000000 10 C 3.231402 2.975141 4.500265 10.384954 0.000000 11 C 2.496325 4.452797 5.943371 10.050965 1.562185 12 C 3.578350 2.428357 3.609010 10.427755 1.547233 13 C 4.673092 3.425788 4.413734 11.829568 1.535099 14 C 3.026478 5.382751 7.028216 10.101653 2.553335 15 C 1.298573 4.886929 6.493560 8.872161 2.558258 16 C 5.522444 4.315642 4.695333 12.928527 2.577940 17 C 5.502030 3.708718 4.733301 12.225795 2.548383 18 C 1.377346 5.984838 7.748954 6.865692 4.442050 19 C 6.853255 5.239066 5.248148 14.226294 3.868046 20 C 6.837351 4.737826 5.279663 13.580014 3.844457 21 C 6.049359 2.198897 1.323978 12.262012 3.605422 22 C 2.314934 6.472800 7.941878 7.775208 4.817183 23 C 7.397789 5.390295 5.499156 14.499889 4.333218 24 C 2.453921 6.697891 8.592366 5.395663 5.551373 25 C 6.390919 1.323776 1.353399 11.713723 4.126993 26 C 3.744089 7.869195 9.650864 4.833086 6.837448 27 C 2.830057 6.511833 8.586815 4.834392 5.615292 28 C 4.878652 8.728022 10.575606 3.510944 7.937034 29 C 4.215342 7.521615 9.610441 3.512008 6.907430 30 C 5.072482 8.577184 10.561781 2.592093 7.972793 31 C 6.467294 9.708436 11.697428 1.163263 9.290391 32 H 3.329281 4.968002 6.101492 10.939753 2.143730 33 H 2.956681 2.732895 4.161226 9.451421 2.160266 34 H 4.061683 3.303249 3.920119 11.111766 2.194168 35 H 2.797761 5.289827 7.174571 9.319135 2.831704 36 H 4.064224 5.509600 6.985315 11.066980 2.767777 37 H 3.259658 6.386859 7.987364 10.143932 3.502203 38 H 3.785930 1.919977 4.054049 9.718772 1.934198 39 H 5.275934 3.553408 4.964705 11.525930 2.708999 40 H 7.584329 6.075590 5.804483 15.064477 4.730885 41 H 7.579728 5.313027 5.865520 13.991214 4.713961 42 H 6.402685 3.228132 2.152452 12.870152 4.015220 43 H 3.358863 7.333011 8.684136 7.746893 5.836772 44 H 7.093238 2.103200 2.150051 11.871221 4.960903 45 H 4.108004 8.274655 9.898271 5.633974 7.127677 46 H 2.448951 5.778999 7.937045 5.653883 4.836749 47 H 5.845273 9.672638 11.442590 3.493067 8.914848 48 H 4.844354 7.665615 9.815226 3.495149 7.235746 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072622 0.000000 15 C 1.505741 2.908204 3.875160 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821714 4.490063 17 C 3.572175 3.639928 1.397055 3.632398 4.921109 18 C 3.675613 4.450103 5.912660 4.279820 2.220806 19 C 4.439442 4.407389 2.451824 4.840983 5.828228 20 C 4.746621 4.806242 2.442609 4.686518 6.173819 21 C 4.908738 2.534391 3.631230 6.127591 5.436767 22 C 3.914509 4.585310 6.196900 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181657 6.530930 24 C 4.941259 5.570798 7.049670 5.333000 3.584387 25 C 5.644150 3.478341 4.238326 6.573628 6.146579 26 C 6.171913 6.704335 8.343386 6.610286 4.731303 27 C 5.221575 5.827096 7.066215 5.376353 4.121958 28 C 7.363542 7.832987 9.447707 7.685378 5.978774 29 C 6.584058 7.093820 8.336223 6.648811 5.507580 30 C 7.546184 8.008565 9.450223 7.707425 6.308817 31 C 8.920648 9.330586 10.749535 9.013543 7.719387 32 H 1.094284 2.817340 2.632473 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147214 2.575827 34 H 2.767036 1.089875 2.829397 4.236648 3.128188 35 H 2.166450 4.186527 3.545139 1.090927 2.745892 36 H 2.172283 4.240318 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735582 3.783995 3.750278 39 H 3.762283 3.871994 2.130501 3.646569 4.948971 40 H 5.149369 5.092272 3.427713 5.616232 6.467610 41 H 5.630705 5.713423 3.427732 5.394071 7.032030 42 H 5.101411 2.874430 3.939343 6.406805 5.623071 43 H 4.948722 5.464043 7.198743 5.796339 3.499027 44 H 6.490939 4.461332 5.036472 7.288202 6.982573 45 H 6.359232 6.877070 8.609977 6.919090 4.862492 46 H 4.568269 5.232675 6.222543 4.613653 3.713692 47 H 8.303208 8.732952 10.430742 8.661371 6.875695 48 H 7.046910 7.528456 8.586655 6.976515 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645325 6.824350 0.000000 19 C 1.385280 2.783564 8.004499 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774571 4.309856 6.821761 4.537033 4.997891 22 C 6.661473 7.300769 1.373701 8.013816 8.566204 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920395 7.805589 1.470261 9.271651 9.174088 25 C 4.907326 4.345875 7.246296 5.580871 5.079936 26 C 9.131692 9.162861 2.511223 10.497463 10.528288 27 C 8.122977 7.588983 2.482009 9.424341 8.960042 28 C 10.328014 10.157969 3.780524 11.686254 11.536311 29 C 9.444109 8.757735 3.762024 10.728448 10.118444 30 C 10.474142 9.982422 4.273626 11.797276 11.356353 31 C 11.819729 11.200308 5.702438 13.128427 12.564519 32 H 2.737827 3.854093 4.308105 3.968222 4.821080 33 H 4.139577 4.492887 3.624074 5.471832 5.749616 34 H 2.893105 4.123966 4.788842 4.170148 5.118785 35 H 4.556744 3.846063 4.094838 5.575705 4.996032 36 H 3.357636 3.005540 5.346655 4.139251 3.846871 37 H 4.534875 4.633541 4.297258 5.496376 5.577599 38 H 4.024286 2.904977 4.934041 5.079954 4.225498 39 H 3.352229 1.084116 6.617699 3.867615 2.148756 40 H 2.153070 3.866932 8.654782 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706045 4.802259 7.096287 4.396626 5.369714 43 H 7.580025 8.340406 2.220076 8.921438 9.592405 44 H 5.794191 4.896810 7.949793 6.364289 5.537629 45 H 9.253798 9.553519 2.745286 10.622311 10.893365 46 H 7.362251 6.631101 2.669138 8.618326 7.990164 47 H 11.258318 11.187207 4.656185 12.625490 12.564442 48 H 9.784759 8.841074 4.629541 11.014235 10.168375 21 22 23 24 25 21 C 0.000000 22 C 6.877099 0.000000 23 C 5.075071 8.853520 0.000000 24 C 7.810665 2.539041 9.808379 0.000000 25 C 2.090242 7.664852 5.632442 7.934543 0.000000 26 C 8.856221 3.028204 11.109423 1.403498 9.053972 27 C 7.969870 3.776494 9.769575 1.403040 7.738155 28 C 9.891159 4.411627 12.214527 2.425657 9.875078 29 C 9.103093 4.958787 11.004305 2.426308 8.679162 30 C 10.008070 5.219718 12.172680 2.803571 9.708938 31 C 11.232467 6.624900 13.443414 4.232401 10.783070 32 H 4.949736 4.212606 4.840845 5.688375 6.038143 33 H 3.200439 3.825930 6.132690 4.648743 3.870787 34 H 2.647583 4.610452 5.110171 6.051135 4.137416 35 H 6.406702 4.867425 5.732656 4.897987 6.524119 36 H 6.152947 5.780639 4.320498 6.397104 6.580596 37 H 7.008961 4.632462 5.935248 5.357794 7.592185 38 H 3.678263 5.671213 5.128455 5.624169 3.141222 39 H 4.690876 7.285086 3.373465 7.429861 4.283899 40 H 5.049450 8.513257 2.162546 9.985740 6.330021 41 H 5.781481 9.439146 2.145188 9.847415 5.545503 42 H 1.081154 6.944889 5.170825 8.200626 3.149823 43 H 7.614234 1.080627 9.824743 2.948849 8.471840 44 H 3.135868 8.483312 6.223467 8.496744 1.081442 45 H 9.012235 2.731842 11.352532 2.165179 9.437327 46 H 7.364619 4.040699 8.865447 2.146876 7.025980 47 H 10.744775 5.071702 13.204322 3.408799 10.789294 48 H 9.427038 5.900528 11.158081 3.409678 8.775931 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141431 8.077004 7.520686 8.393765 33 H 5.727733 4.960249 6.829710 6.197960 7.037593 34 H 7.077615 6.511622 8.297095 7.818481 8.629987 35 H 6.236101 4.686400 7.176651 5.873437 7.026268 36 H 7.691770 6.364644 8.751150 7.605353 8.718693 37 H 6.518138 5.549356 7.615866 6.801295 7.744510 38 H 6.947425 5.280461 7.802310 6.356126 7.549506 39 H 8.816794 7.033963 9.704067 8.110297 9.394682 40 H 11.152604 10.246972 12.390317 11.578500 12.591272 41 H 11.227049 9.502898 12.162340 10.583599 11.874616 42 H 9.177446 8.521158 10.292765 9.710271 10.540630 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614898 8.149960 10.323725 8.968862 10.031412 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354953 3.255480 0.000000 34 H 9.991080 2.608155 1.779345 0.000000 35 H 8.268181 3.059467 4.258609 4.745710 0.000000 36 H 9.998115 2.498181 4.714948 4.529438 1.776222 37 H 9.053895 2.475425 4.853183 4.878073 1.774293 38 H 8.716654 4.034416 2.596618 3.460217 3.486848 39 H 10.543847 4.313179 4.529721 4.582423 3.541092 40 H 13.949166 4.494017 6.149577 4.651184 6.446175 41 H 13.019949 5.800365 6.602957 6.118750 5.556943 42 H 11.811209 4.913826 3.583900 2.548084 6.842513 43 H 6.635640 5.145358 4.667427 5.392689 5.923640 44 H 11.008119 6.969267 4.765360 5.189588 7.119085 45 H 4.581514 6.841628 5.918563 7.088642 6.704775 46 H 4.597875 5.574037 4.486472 6.013992 3.823016 47 H 2.675311 8.954794 7.711342 9.131641 8.198088 48 H 2.675983 8.049680 6.697021 8.348038 6.086825 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986565 4.819059 0.000000 39 H 3.160627 4.704097 2.417849 0.000000 40 H 4.943017 6.141599 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774293 2.499650 4.300041 42 H 6.419922 7.186393 4.509245 5.359062 4.690404 43 H 6.815655 5.592479 6.666641 8.346210 9.352668 44 H 7.264369 8.337992 3.665572 4.669483 7.148534 45 H 8.005270 6.735986 7.466502 9.319498 11.188398 46 H 5.530244 4.930964 4.381866 6.019726 9.493507 47 H 9.738517 8.532609 8.828251 10.760037 13.291486 48 H 7.848825 7.210277 6.450152 8.087616 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242879 0.000000 43 H 10.484548 7.609217 0.000000 44 H 5.814445 4.166837 9.292455 0.000000 45 H 11.663853 9.210637 2.258230 10.080956 0.000000 46 H 8.486119 7.979976 4.793834 7.413003 4.297529 47 H 13.212375 11.098770 4.705960 11.244812 2.453100 48 H 10.529140 10.123508 6.345223 8.946790 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739907 0.0624903 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688992809 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3644 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2717 1526. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 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 0.000000605 -0.000002826 -0.000001917 2 9 0.000000366 -0.000002074 -0.000000353 3 9 -0.000000248 0.000001375 0.000000263 4 8 -0.000000254 0.000001364 0.000000575 5 7 0.000000119 -0.000000785 0.000002770 6 7 0.000000007 -0.000000246 -0.000001373 7 7 -0.000000128 0.000000392 0.000003557 8 7 -0.000000046 -0.000000897 0.000005015 9 7 -0.000000363 0.000002046 -0.000000577 10 6 -0.000000035 0.000000132 0.000000201 11 6 0.000000153 -0.000000409 -0.000001451 12 6 0.000000201 -0.000001207 0.000001258 13 6 -0.000000060 0.000000402 0.000000240 14 6 -0.000000136 0.000000986 -0.000002532 15 6 0.000000157 -0.000000938 -0.000001587 16 6 0.000000116 -0.000000611 -0.000000212 17 6 -0.000000380 0.000001857 0.000000486 18 6 0.000000345 -0.000001168 -0.000001425 19 6 -0.000000008 -0.000000374 -0.000000145 20 6 -0.000000393 0.000002192 0.000000555 21 6 0.000000185 -0.000001684 0.000003634 22 6 0.000000451 -0.000002562 -0.000001853 23 6 -0.000000168 0.000001042 0.000000350 24 6 0.000000095 -0.000000463 -0.000001344 25 6 -0.000000096 0.000000225 0.000004777 26 6 0.000000311 -0.000001280 -0.000001589 27 6 -0.000000140 0.000001038 -0.000000874 28 6 0.000000161 -0.000000615 -0.000001489 29 6 -0.000000232 0.000001679 -0.000000641 30 6 -0.000000121 0.000000835 -0.000000914 31 6 -0.000000335 0.000001483 -0.000000711 32 1 0.000000285 -0.000001206 -0.000001817 33 1 0.000000214 -0.000001343 0.000001303 34 1 0.000000395 -0.000002200 0.000000910 35 1 -0.000000284 0.000001850 -0.000002229 36 1 -0.000000195 0.000001427 -0.000002524 37 1 -0.000000023 0.000000629 -0.000003700 38 1 -0.000000308 0.000001416 0.000001685 39 1 -0.000000511 0.000002720 0.000000742 40 1 0.000000257 -0.000001237 -0.000000306 41 1 -0.000000618 0.000003298 0.000000801 42 1 0.000000401 -0.000002648 0.000003359 43 1 0.000000681 -0.000003504 -0.000002041 44 1 -0.000000355 0.000001168 0.000005657 45 1 0.000000486 -0.000002444 -0.000001939 46 1 -0.000000292 0.000001649 -0.000000680 47 1 0.000000254 -0.000001294 -0.000001602 48 1 -0.000000513 0.000002811 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000027 Search for a local minimum. Step number 66 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 66 DE= -4.09D-12 DEPred=-6.51D-12 R= 6.28D-01 Trust test= 6.28D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00232 0.00245 0.00336 0.00515 Eigenvalues --- 0.00603 0.00977 0.01317 0.01475 0.01495 Eigenvalues --- 0.01802 0.01910 0.01959 0.02055 0.02066 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02295 0.02468 Eigenvalues --- 0.02506 0.02696 0.02910 0.03886 0.04808 Eigenvalues --- 0.04890 0.04956 0.05316 0.05597 0.05619 Eigenvalues --- 0.05691 0.05888 0.06196 0.06719 0.07006 Eigenvalues --- 0.07501 0.08177 0.08611 0.09334 0.12440 Eigenvalues --- 0.14595 0.15300 0.15633 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16012 Eigenvalues --- 0.16032 0.16102 0.16133 0.16980 0.17372 Eigenvalues --- 0.17966 0.18757 0.20160 0.21830 0.21986 Eigenvalues --- 0.22644 0.22764 0.23371 0.23729 0.24142 Eigenvalues --- 0.24154 0.24628 0.24766 0.24932 0.25025 Eigenvalues --- 0.25112 0.25735 0.25869 0.26352 0.26955 Eigenvalues --- 0.27275 0.28352 0.29267 0.29514 0.31063 Eigenvalues --- 0.32267 0.32898 0.33779 0.34438 0.34490 Eigenvalues --- 0.34520 0.34548 0.34819 0.35016 0.35323 Eigenvalues --- 0.35397 0.35417 0.35464 0.35478 0.35543 Eigenvalues --- 0.35570 0.35619 0.35708 0.36022 0.36086 Eigenvalues --- 0.36324 0.41300 0.41902 0.42358 0.42570 Eigenvalues --- 0.42915 0.44272 0.44873 0.45632 0.46251 Eigenvalues --- 0.46639 0.46870 0.47336 0.47483 0.47604 Eigenvalues --- 0.47846 0.48740 0.49192 0.50130 0.52133 Eigenvalues --- 0.53120 0.54375 0.55916 0.56801 0.61198 Eigenvalues --- 0.63996 0.66792 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.64500281D-12. 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=T Rises=F RFO-DIIS coefs: 0.29583 0.70417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 -0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 0.00000 2.07678 A47 2.20639 0.00000 -0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 0.00000 -0.00000 0.00000 0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 -0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 -0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 -0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 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0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.738277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717562 2.571030 2 9 0 -3.569019 -1.119687 1.742124 3 9 0 -7.011753 -1.113237 -1.426492 4 8 0 -0.871376 0.273053 -1.265561 5 7 0 -2.120318 2.042580 0.712804 6 7 0 1.547394 -1.021884 0.237516 7 7 0 -1.811942 2.737044 -0.404619 8 7 0 -3.472993 3.764855 0.721295 9 7 0 8.646044 0.961593 -1.665530 10 6 0 -1.558780 -0.215595 -0.141359 11 6 0 -0.888447 -1.567472 0.262995 12 6 0 -1.430067 0.804260 1.015040 13 6 0 -3.037044 -0.461442 -0.474261 14 6 0 -0.806246 -2.524848 -0.929119 15 6 0 0.476067 -1.387622 0.873743 16 6 0 -3.968786 -0.897412 0.469192 17 6 0 -3.518176 -0.259382 -1.770196 18 6 0 2.649621 -0.972647 1.061987 19 6 0 -5.304880 -1.123481 0.181535 20 6 0 -4.850664 -0.472856 -2.110413 21 6 0 -3.111894 2.667153 1.367496 22 6 0 2.402366 -1.318576 2.368223 23 6 0 -5.723349 -0.901791 -1.122321 24 6 0 3.944632 -0.566128 0.496869 25 6 0 -2.653379 3.757815 -0.355679 26 6 0 5.123522 -0.588486 1.258135 27 6 0 4.012530 -0.142303 -0.838901 28 6 0 6.332662 -0.196597 0.707988 29 6 0 5.216832 0.251308 -1.400570 30 6 0 6.386787 0.227288 -0.628465 31 6 0 7.632057 0.631950 -1.200399 32 1 0 -1.531295 -2.011223 1.029342 33 1 0 -0.370843 1.027304 1.166599 34 1 0 -1.849747 0.411555 1.941042 35 1 0 -0.150375 -2.115448 -1.698759 36 1 0 -1.797044 -2.689002 -1.360407 37 1 0 -0.407158 -3.490130 -0.606776 38 1 0 -1.063170 1.229301 -1.327854 39 1 0 -2.812920 0.067707 -2.525798 40 1 0 -5.990692 -1.460177 0.949717 41 1 0 -5.210861 -0.312629 -3.120339 42 1 0 -3.526553 2.297244 2.294922 43 1 0 3.085493 -1.357006 3.204654 44 1 0 -2.666575 4.519248 -1.123508 45 1 0 5.103902 -0.920212 2.290947 46 1 0 3.102738 -0.125543 -1.428274 47 1 0 7.237926 -0.218760 1.305242 48 1 0 5.258003 0.578696 -2.434058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616143 4.273542 6.296977 0.000000 5 N 5.082003 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333956 8.719877 3.128346 4.803015 7 N 5.937870 4.750810 6.550337 2.774372 1.351300 8 N 7.162871 4.990998 6.397780 4.786302 2.189984 9 N 9.353281 12.851131 15.796476 9.550673 11.078789 10 C 3.865294 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678398 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914419 4.091812 6.383442 2.818808 5.028329 15 C 1.750525 4.145912 7.837972 3.024907 4.305043 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257451 9.977697 4.400758 5.653835 19 C 6.535785 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965194 3.832684 6.107914 4.205309 1.342362 22 C 1.712523 6.007411 10.152224 5.143448 5.873028 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636231 11.137370 5.196568 6.605726 25 C 7.079834 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722195 12.439754 6.561257 7.726132 27 C 4.975674 8.068262 11.082544 4.920072 6.692783 28 C 6.079266 9.998241 13.545097 7.484226 8.744531 29 C 6.293515 9.431189 12.304509 6.089744 7.842754 30 C 6.767551 10.322407 13.489059 7.286215 8.801428 31 C 8.192396 11.712846 14.749168 8.511254 10.037881 32 H 2.768474 2.335639 6.072307 3.304540 4.108584 33 H 3.280485 3.894756 7.443636 2.595155 2.073012 34 H 3.418392 2.310879 6.349140 3.355398 2.059616 35 H 4.381660 4.951600 6.939529 2.532279 5.194758 36 H 4.783732 3.902351 5.447990 3.104775 5.175962 37 H 3.818115 4.597140 7.066981 3.848512 5.940294 38 H 5.212541 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937093 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458154 42 H 5.871829 3.461619 6.134079 4.881020 2.132005 43 H 2.447239 6.817466 11.111314 6.188435 6.698281 44 H 8.013492 6.389353 7.120200 4.612276 3.131186 45 H 4.435788 8.692557 12.674608 7.055252 7.966055 46 H 4.905846 7.453327 10.162601 3.997367 6.046924 47 H 6.778647 10.853229 14.536705 8.521249 9.645796 48 H 7.116989 9.911675 12.426775 6.247247 8.153853 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953502 2.254588 0.000000 9 N 7.612266 10.682303 12.665949 0.000000 10 C 3.231403 2.975142 4.500263 10.384955 0.000000 11 C 2.496324 4.452798 5.943368 10.050965 1.562185 12 C 3.578355 2.428357 3.609010 10.427762 1.547233 13 C 4.673092 3.425791 4.413728 11.829569 1.535099 14 C 3.026476 5.382753 7.028212 10.101651 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522446 4.315645 4.695327 12.928529 2.577940 17 C 5.502028 3.708720 4.733293 12.225792 2.548383 18 C 1.377346 5.984839 7.748961 6.865691 4.442051 19 C 6.853256 5.239069 5.248140 14.226294 3.868046 20 C 6.837349 4.737829 5.279654 13.580010 3.844457 21 C 6.049365 2.198897 1.323978 12.262026 3.605419 22 C 2.314934 6.472797 7.941882 7.775207 4.817183 23 C 7.397789 5.390299 5.499147 14.499887 4.333218 24 C 2.453921 6.697894 8.592377 5.395663 5.551374 25 C 6.390923 1.323776 1.353400 11.713732 4.126992 26 C 3.744088 7.869217 9.650899 4.833086 6.837456 27 C 2.830059 6.511814 8.586801 4.834392 5.615286 28 C 4.878651 8.728043 10.575639 3.510944 7.937041 29 C 4.215343 7.521600 9.610431 3.512008 6.907426 30 C 5.072482 8.577187 10.561794 2.592093 7.972795 31 C 6.467294 9.708440 11.697442 1.163263 9.290392 32 H 3.329281 4.968003 6.101489 10.939753 2.143730 33 H 2.956687 2.732893 4.161227 9.451429 2.160266 34 H 4.061689 3.303249 3.920119 11.111774 2.194168 35 H 2.797760 5.289829 7.174568 9.319134 2.831703 36 H 4.064223 5.509604 6.985311 11.066979 2.767778 37 H 3.259654 6.386861 7.987361 10.143928 3.502204 38 H 3.785929 1.919978 4.054047 9.718771 1.934198 39 H 5.275932 3.553410 4.964697 11.525925 2.708999 40 H 7.584330 6.075594 5.804476 15.064478 4.730885 41 H 7.579725 5.313030 5.865510 13.991208 4.713961 42 H 6.402692 3.228132 2.152452 12.870169 4.015216 43 H 3.358864 7.333005 8.684139 7.746891 5.836771 44 H 7.093241 2.103200 2.150051 11.871227 4.960903 45 H 4.108000 8.274690 9.898322 5.633974 7.127688 46 H 2.448954 5.778959 7.937007 5.653883 4.836736 47 H 5.845271 9.672668 11.442638 3.493067 8.914858 48 H 4.844356 7.665587 9.815200 3.495149 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821712 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450108 5.912660 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840980 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631224 6.127587 5.436769 22 C 3.914509 4.585311 6.196901 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181654 6.530930 24 C 4.941259 5.570804 7.049671 5.332998 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704355 8.343391 6.610274 4.731302 27 C 5.221576 5.827088 7.066209 5.376361 4.121959 28 C 7.363541 7.833005 9.447712 7.685368 5.978773 29 C 6.584059 7.093814 8.336218 6.648817 5.507581 30 C 7.546184 8.008572 9.450223 7.707423 6.308817 31 C 8.920648 9.330593 10.749535 9.013541 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186528 3.545136 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750275 39 H 3.762284 3.871993 2.130501 3.646569 4.948969 40 H 5.149369 5.092272 3.427713 5.616229 6.467611 41 H 5.630705 5.713423 3.427732 5.394070 7.032030 42 H 5.101408 2.874431 3.939334 6.406800 5.623073 43 H 4.948722 5.464043 7.198744 5.796340 3.499027 44 H 6.490939 4.461331 5.036472 7.288202 6.982572 45 H 6.359228 6.877099 8.609985 6.919070 4.862489 46 H 4.568272 5.232652 6.222531 4.613673 3.713694 47 H 8.303206 8.732977 10.430749 8.661357 6.875694 48 H 7.046913 7.528442 8.586646 6.976528 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309848 6.821770 4.537025 4.997882 22 C 6.661477 7.300769 1.373701 8.013819 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805587 1.470261 9.271653 9.174086 25 C 4.907325 4.345872 7.246300 5.580869 5.079934 26 C 9.131699 9.162862 2.511223 10.497469 10.528289 27 C 8.122974 7.588976 2.482009 9.424337 8.960034 28 C 10.328020 10.157970 3.780524 11.686259 11.536311 29 C 9.444106 8.757728 3.762024 10.728444 10.118437 30 C 10.474144 9.982419 4.273626 11.797277 11.356349 31 C 11.819731 11.200305 5.702437 13.128428 12.564515 32 H 2.737828 3.854095 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624080 5.471832 5.749616 34 H 2.893106 4.123967 4.788848 4.170149 5.118786 35 H 4.556741 3.846059 4.094837 5.575700 4.996027 36 H 3.357632 3.005541 5.346653 4.139246 3.846870 37 H 4.534875 4.633542 4.297255 5.496375 5.577599 38 H 4.024287 2.904979 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706034 4.802249 7.096298 4.396614 5.369702 43 H 7.580028 8.340405 2.220076 8.921442 9.592405 44 H 5.794191 4.896809 7.949795 6.364289 5.537628 45 H 9.253809 9.553523 2.745284 10.622320 10.893368 46 H 7.362242 6.631088 2.669138 8.618318 7.990153 47 H 11.258327 11.187211 4.656184 12.625498 12.564444 48 H 9.784753 8.841064 4.629541 11.014228 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075062 8.853522 0.000000 24 C 7.810676 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632440 7.934549 0.000000 26 C 8.856254 3.028204 11.109426 1.403498 9.054000 27 C 7.969859 3.776492 9.769570 1.403040 7.738138 28 C 9.891191 4.411627 12.214529 2.425657 9.875105 29 C 9.103086 4.958786 11.004300 2.426308 8.679148 30 C 10.008084 5.219717 12.172678 2.803571 9.708946 31 C 11.232481 6.624899 13.443412 4.232401 10.783078 32 H 4.949732 4.212607 4.840847 5.688375 6.038142 33 H 3.200441 3.825930 6.132690 4.648751 3.870787 34 H 2.647583 4.610456 5.110172 6.051143 4.137416 35 H 6.406699 4.867425 5.732651 4.897985 6.524118 36 H 6.152942 5.780639 4.320495 6.397102 6.580596 37 H 7.008958 4.632461 5.935248 5.357789 7.592185 38 H 3.678261 5.671208 5.128457 5.624167 3.141222 39 H 4.690868 7.285083 3.373465 7.429858 4.283896 40 H 5.049443 8.513262 2.162546 9.985742 6.330020 41 H 5.781472 9.439145 2.145188 9.847411 5.545500 42 H 1.081154 6.944898 5.170812 8.200640 3.149823 43 H 7.614237 1.080627 9.824745 2.948848 8.471836 44 H 3.135868 8.483310 6.223466 8.496748 1.081442 45 H 9.012283 2.731842 11.352537 2.165178 9.437371 46 H 7.364587 4.040698 8.865437 2.146876 7.025939 47 H 10.744819 5.071702 13.204326 3.408799 10.789333 48 H 9.427017 5.900526 11.158072 3.409678 8.775900 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141433 8.077002 7.520688 8.393765 33 H 5.727757 4.960239 6.829732 6.197954 7.037602 34 H 7.077636 6.511616 8.297114 7.818478 8.629995 35 H 6.236090 4.686409 7.176642 5.873445 7.026267 36 H 7.691760 6.364652 8.751141 7.605359 8.718691 37 H 6.518118 5.549367 7.615849 6.801304 7.744506 38 H 6.947434 5.280445 7.802318 6.356113 7.549505 39 H 8.816794 7.033954 9.704067 8.110288 9.394677 40 H 11.152610 10.246970 12.390324 11.578498 12.591274 41 H 11.227048 9.502889 12.162338 10.583591 11.874610 42 H 9.177481 8.521151 10.292800 9.710268 10.540646 43 H 2.921151 4.322643 4.257229 5.323285 5.301069 44 H 9.614925 8.149939 10.323751 8.968845 10.031418 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354962 3.255478 0.000000 34 H 9.991088 2.608153 1.779345 0.000000 35 H 8.268180 3.059467 4.258612 4.745710 0.000000 36 H 9.998113 2.498180 4.714949 4.529437 1.776223 37 H 9.053890 2.475426 4.853184 4.878072 1.774293 38 H 8.716653 4.034416 2.596616 3.460217 3.486848 39 H 10.543842 4.313181 4.529721 4.582423 3.541089 40 H 13.949168 4.494019 6.149577 4.651186 6.446170 41 H 13.019944 5.800368 6.602956 6.118750 5.556939 42 H 11.811226 4.913821 3.583904 2.548084 6.842508 43 H 6.635637 5.145359 4.667425 5.392691 5.923641 44 H 11.008125 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841623 5.918599 7.088672 6.704757 46 H 4.597875 5.574041 4.486445 6.013973 3.823039 47 H 2.675311 8.954791 7.711372 9.131667 8.198074 48 H 2.675983 8.049683 6.697006 8.348027 6.086840 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986569 4.819060 0.000000 39 H 3.160631 4.704098 2.417850 0.000000 40 H 4.943012 6.141598 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419913 7.186389 4.509243 5.359053 4.690392 43 H 6.815655 5.592480 6.666634 8.346207 9.352674 44 H 7.264371 8.337992 3.665572 4.669481 7.148534 45 H 8.005252 6.735954 7.466519 9.319501 11.188408 46 H 5.530262 4.930992 4.381835 6.019711 9.493501 47 H 9.738504 8.532584 8.828265 10.760039 13.291494 48 H 7.848839 7.210296 6.450131 8.087604 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484548 7.609225 0.000000 44 H 5.814444 4.166837 9.292450 0.000000 45 H 11.663854 9.210689 2.258235 10.080999 0.000000 46 H 8.486107 7.979949 4.793831 7.412958 4.297529 47 H 13.212375 11.098817 4.705960 11.244851 2.453101 48 H 10.529128 10.123492 6.345220 8.946755 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689517956 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2489 1012. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3065 1960. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 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 0.000000497 -0.000002888 -0.000001866 2 9 0.000000373 -0.000002057 -0.000000432 3 9 -0.000000236 0.000001376 0.000000279 4 8 -0.000000223 0.000001340 0.000000584 5 7 0.000000124 -0.000000943 0.000002821 6 7 0.000000027 -0.000000270 -0.000001218 7 7 -0.000000109 0.000000453 0.000003371 8 7 0.000000144 -0.000001006 0.000004930 9 7 -0.000000333 0.000002062 -0.000000594 10 6 0.000000012 0.000000106 0.000000133 11 6 0.000000127 -0.000000391 -0.000001438 12 6 0.000000230 -0.000001257 0.000001261 13 6 -0.000000050 0.000000438 0.000000211 14 6 -0.000000120 0.000000986 -0.000002546 15 6 0.000000346 -0.000000890 -0.000001682 16 6 0.000000140 -0.000000659 -0.000000000 17 6 -0.000000414 0.000001854 0.000000430 18 6 0.000000186 -0.000001118 -0.000001657 19 6 0.000000013 -0.000000371 -0.000000109 20 6 -0.000000387 0.000002190 0.000000566 21 6 0.000000056 -0.000001428 0.000003666 22 6 0.000000537 -0.000002566 -0.000001857 23 6 -0.000000209 0.000001068 0.000000230 24 6 0.000000119 -0.000000477 -0.000001298 25 6 -0.000000257 0.000000303 0.000004927 26 6 0.000000285 -0.000001258 -0.000001610 27 6 -0.000000147 0.000001009 -0.000000880 28 6 0.000000139 -0.000000602 -0.000001493 29 6 -0.000000191 0.000001656 -0.000000609 30 6 -0.000000060 0.000000866 -0.000000985 31 6 -0.000000457 0.000001444 -0.000000639 32 1 0.000000252 -0.000001208 -0.000001806 33 1 0.000000235 -0.000001329 0.000001311 34 1 0.000000356 -0.000002230 0.000000948 35 1 -0.000000290 0.000001856 -0.000002211 36 1 -0.000000207 0.000001434 -0.000002523 37 1 -0.000000031 0.000000641 -0.000003693 38 1 -0.000000334 0.000001433 0.000001685 39 1 -0.000000500 0.000002711 0.000000751 40 1 0.000000240 -0.000001239 -0.000000300 41 1 -0.000000615 0.000003296 0.000000818 42 1 0.000000412 -0.000002679 0.000003368 43 1 0.000000700 -0.000003506 -0.000002002 44 1 -0.000000333 0.000001124 0.000005666 45 1 0.000000490 -0.000002419 -0.000001936 46 1 -0.000000279 0.000001625 -0.000000666 47 1 0.000000253 -0.000001269 -0.000001596 48 1 -0.000000512 0.000002791 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005666 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000035 Search for a local minimum. Step number 67 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 67 DE= -1.77D-11 DEPred=-8.74D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00205 0.00256 0.00335 0.00512 Eigenvalues --- 0.00598 0.00976 0.01303 0.01471 0.01496 Eigenvalues --- 0.01802 0.01917 0.01960 0.02055 0.02068 Eigenvalues --- 0.02125 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02294 0.02471 Eigenvalues --- 0.02506 0.02695 0.02910 0.03883 0.04759 Eigenvalues --- 0.04883 0.04942 0.05314 0.05596 0.05620 Eigenvalues --- 0.05691 0.05893 0.06178 0.06719 0.06993 Eigenvalues --- 0.07498 0.08182 0.08603 0.09337 0.12418 Eigenvalues --- 0.14580 0.15148 0.15604 0.15965 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16010 0.16011 Eigenvalues --- 0.16033 0.16101 0.16130 0.16935 0.17367 Eigenvalues --- 0.18002 0.18762 0.20004 0.21826 0.21983 Eigenvalues --- 0.22630 0.22727 0.23362 0.23761 0.24131 Eigenvalues --- 0.24166 0.24623 0.24761 0.24930 0.25026 Eigenvalues --- 0.25108 0.25733 0.25865 0.26269 0.26948 Eigenvalues --- 0.27233 0.28264 0.29195 0.29510 0.30971 Eigenvalues --- 0.32255 0.32886 0.33742 0.34438 0.34483 Eigenvalues --- 0.34523 0.34544 0.34815 0.34965 0.35311 Eigenvalues --- 0.35396 0.35411 0.35451 0.35479 0.35542 Eigenvalues --- 0.35569 0.35619 0.35672 0.36003 0.36071 Eigenvalues --- 0.36327 0.41309 0.41914 0.42357 0.42510 Eigenvalues --- 0.42916 0.44170 0.44844 0.45636 0.46229 Eigenvalues --- 0.46602 0.46882 0.47323 0.47470 0.47594 Eigenvalues --- 0.47834 0.48752 0.49367 0.50021 0.52109 Eigenvalues --- 0.53170 0.54412 0.55899 0.56810 0.61161 Eigenvalues --- 0.63902 0.66820 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.75325654D-12. 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=T Rises=F RFO-DIIS coefs: 0.34291 0.65709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 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-3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.031698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571036 2 9 0 -3.569024 -1.119702 1.742115 3 9 0 -7.011742 -1.113246 -1.426519 4 8 0 -0.871374 0.273073 -1.265546 5 7 0 -2.120337 2.042580 0.712824 6 7 0 1.547399 -1.021878 0.237515 7 7 0 -1.811957 2.737056 -0.404591 8 7 0 -3.473027 3.764843 0.721316 9 7 0 8.646058 0.961543 -1.665552 10 6 0 -1.558781 -0.215585 -0.141352 11 6 0 -0.888443 -1.567462 0.262997 12 6 0 -1.430079 0.804262 1.015055 13 6 0 -3.037042 -0.461438 -0.474263 14 6 0 -0.806239 -2.524833 -0.929121 15 6 0 0.476070 -1.387608 0.873745 16 6 0 -3.968786 -0.897419 0.469182 17 6 0 -3.518169 -0.259370 -1.770198 18 6 0 2.649626 -0.972636 1.061987 19 6 0 -5.304878 -1.123493 0.181518 20 6 0 -4.850654 -0.472848 -2.110423 21 6 0 -3.111924 2.667140 1.367511 22 6 0 2.402368 -1.318553 2.368226 23 6 0 -5.723341 -0.901796 -1.122339 24 6 0 3.944638 -0.566128 0.496866 25 6 0 -2.653403 3.757819 -0.355651 26 6 0 5.123524 -0.588456 1.258140 27 6 0 4.012543 -0.142344 -0.838917 28 6 0 6.332665 -0.196580 0.707988 29 6 0 5.216847 0.251255 -1.400591 30 6 0 6.386797 0.227263 -0.628478 31 6 0 7.632069 0.631911 -1.200417 32 1 0 -1.531289 -2.011219 1.029342 33 1 0 -0.370857 1.027312 1.166620 34 1 0 -1.849761 0.411549 1.941053 35 1 0 -0.150371 -2.115427 -1.698761 36 1 0 -1.797037 -2.688992 -1.360407 37 1 0 -0.407145 -3.490114 -0.606783 38 1 0 -1.063172 1.229321 -1.327835 39 1 0 -2.812912 0.067729 -2.525795 40 1 0 -5.990691 -1.460199 0.949693 41 1 0 -5.210847 -0.312615 -3.120350 42 1 0 -3.526588 2.297220 2.294931 43 1 0 3.085495 -1.356979 3.204657 44 1 0 -2.666599 4.519258 -1.123474 45 1 0 5.103898 -0.920147 2.290963 46 1 0 3.102755 -0.125606 -1.428296 47 1 0 7.237925 -0.218721 1.305249 48 1 0 5.258023 0.578610 -2.434089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081988 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128347 4.803031 7 N 5.937853 4.750812 6.550338 2.774374 1.351300 8 N 7.162857 4.990994 6.397770 4.786301 2.189984 9 N 9.353281 12.851148 15.796474 9.550681 11.078834 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481339 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257460 9.977698 4.400755 5.653847 19 C 6.535790 2.334238 2.345053 4.868300 4.521903 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832680 6.107905 4.205307 1.342362 22 C 1.712523 6.007419 10.152227 5.143439 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636243 11.137370 5.196569 6.605748 25 C 7.079818 5.387874 6.623379 4.018331 2.089938 26 C 4.704442 8.722204 12.439754 6.561252 7.726139 27 C 4.975674 8.068279 11.082545 4.920085 6.692833 28 C 6.079267 9.998251 13.545096 7.484223 8.744547 29 C 6.293515 9.431206 12.304509 6.089758 7.842808 30 C 6.767552 10.322422 13.489059 7.286220 8.801465 31 C 8.192396 11.712862 14.749167 8.511261 10.037923 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280467 3.894758 7.443636 2.595155 2.073012 34 H 3.418382 2.310881 6.349141 3.355398 2.059616 35 H 4.381667 4.951594 6.939517 2.532282 5.194759 36 H 4.783737 3.902340 5.447982 3.104783 5.175962 37 H 3.818126 4.597136 7.066978 3.848514 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937099 2.570669 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755454 5.458151 42 H 5.871819 3.461612 6.134066 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188425 6.698277 44 H 8.013476 6.389353 7.120197 4.612277 3.131186 45 H 4.435788 8.692562 12.674609 7.055240 7.966043 46 H 4.905847 7.453346 10.162603 3.997391 6.046992 47 H 6.778647 10.853238 14.536703 8.521243 9.645803 48 H 7.116990 9.911695 12.426775 6.247268 8.153923 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953519 2.254588 0.000000 9 N 7.612265 10.682347 12.666011 0.000000 10 C 3.231409 2.975144 4.500260 10.384968 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578370 2.428357 3.609010 10.427796 1.547233 13 C 4.673095 3.425792 4.413722 11.829576 1.535099 14 C 3.026470 5.382757 7.028209 10.101636 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315646 4.695321 12.928539 2.577940 17 C 5.502028 3.708721 4.733284 12.225792 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442053 19 C 6.853259 5.239071 5.248133 14.226301 3.868046 20 C 6.837348 4.737829 5.279643 13.580008 3.844457 21 C 6.049382 2.198897 1.323978 12.262083 3.605416 22 C 2.314933 6.472790 7.941882 7.775208 4.817180 23 C 7.397789 5.390300 5.499137 14.499888 4.333218 24 C 2.453921 6.697912 8.592405 5.395663 5.551380 25 C 6.390937 1.323776 1.353400 11.713787 4.126991 26 C 3.744088 7.869218 9.650910 4.833086 6.837456 27 C 2.830058 6.511865 8.586862 4.834392 5.615302 28 C 4.878651 8.728054 10.575663 3.510943 7.937044 29 C 4.215342 7.521656 9.610499 3.512008 6.907442 30 C 5.072482 8.577223 10.561844 2.592093 7.972805 31 C 6.467294 9.708481 11.697499 1.163263 9.290404 32 H 3.329280 4.968003 6.101485 10.939751 2.143730 33 H 2.956708 2.732892 4.161229 9.451470 2.160266 34 H 4.061705 3.303249 3.920118 11.111809 2.194169 35 H 2.797756 5.289832 7.174565 9.319121 2.831702 36 H 4.064219 5.509610 6.985306 11.066966 2.767779 37 H 3.259643 6.386864 7.987358 10.143901 3.502204 38 H 3.785934 1.919980 4.054046 9.718791 1.934198 39 H 5.275929 3.553410 4.964689 11.525923 2.708999 40 H 7.584334 6.075595 5.804469 15.064487 4.730885 41 H 7.579722 5.313030 5.865499 13.991201 4.713960 42 H 6.402711 3.228132 2.152452 12.870228 4.015212 43 H 3.358863 7.332996 8.684137 7.746893 5.836768 44 H 7.093254 2.103200 2.150051 11.871284 4.960903 45 H 4.108003 8.274672 9.898311 5.633974 7.127683 46 H 2.448952 5.779031 7.937086 5.653882 4.836759 47 H 5.845272 9.672669 11.442650 3.493067 8.914858 48 H 4.844354 7.665661 9.815289 3.495149 7.235759 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451825 4.840973 5.828233 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436772 22 C 3.914509 4.585310 6.196900 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181648 6.530932 24 C 4.941258 5.570824 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171912 6.704362 8.343392 6.610276 4.731303 27 C 5.221575 5.827128 7.066219 5.376342 4.121958 28 C 7.363541 7.833019 9.447713 7.685365 5.978773 29 C 6.584058 7.093856 8.336228 6.648797 5.507580 30 C 7.546183 8.008601 9.450230 7.707411 6.308817 31 C 8.920647 9.330625 10.749542 9.013527 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186530 3.545129 1.090927 2.745894 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149369 5.092272 3.427713 5.616221 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101404 2.874430 3.939325 6.406793 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036470 7.288204 6.982572 45 H 6.359230 6.877092 8.609982 6.919080 4.862491 46 H 4.568269 5.232706 6.222546 4.613643 3.713693 47 H 8.303207 8.732984 10.430749 8.661358 6.875694 48 H 7.046910 7.528495 8.586660 6.976500 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774558 4.309839 6.821786 4.537017 4.997873 22 C 6.661481 7.300766 1.373701 8.013824 8.566203 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271658 9.174084 25 C 4.907323 4.345868 7.246310 5.580867 5.079929 26 C 9.131704 9.162859 2.511223 10.497473 10.528286 27 C 8.122985 7.588979 2.482009 9.424345 8.960035 28 C 10.328026 10.157967 3.780524 11.686263 11.536308 29 C 9.444118 8.757731 3.762024 10.728452 10.118437 30 C 10.474153 9.982419 4.273626 11.797284 11.356347 31 C 11.819741 11.200306 5.702437 13.128435 12.564513 32 H 2.737831 3.854100 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624094 5.471833 5.749615 34 H 2.893107 4.123967 4.788863 4.170150 5.118786 35 H 4.556732 3.846051 4.094836 5.575690 4.996017 36 H 3.357622 3.005543 5.346651 4.139235 3.846868 37 H 4.534871 4.633542 4.297248 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706024 4.802239 7.096317 4.396602 5.369690 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794190 4.896806 7.949804 6.364288 5.537625 45 H 9.253810 9.553518 2.745285 10.622322 10.893364 46 H 7.362256 6.631095 2.669138 8.618328 7.990156 47 H 11.258331 11.187206 4.656185 12.625501 12.564439 48 H 9.784767 8.841070 4.629541 11.014238 10.168367 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075053 8.853524 0.000000 24 C 7.810704 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632437 7.934572 0.000000 26 C 8.856267 3.028204 11.109426 1.403498 9.054005 27 C 7.969916 3.776493 9.769572 1.403040 7.738194 28 C 9.891215 4.411627 12.214529 2.425657 9.875121 29 C 9.103149 4.958787 11.004302 2.426308 8.679212 30 C 10.008130 5.219718 12.172680 2.803571 9.708989 31 C 11.232533 6.624900 13.443413 4.232401 10.783129 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200444 3.825927 6.132690 4.648776 3.870787 34 H 2.647582 4.610459 5.110173 6.051164 4.137415 35 H 6.406696 4.867429 5.732639 4.897980 6.524118 36 H 6.152935 5.780641 4.320488 6.397096 6.580597 37 H 7.008954 4.632464 5.935245 5.357775 7.592185 38 H 3.678260 5.671199 5.128456 5.624174 3.141222 39 H 4.690861 7.285078 3.373465 7.429854 4.283892 40 H 5.049436 8.513269 2.162547 9.985749 6.330018 41 H 5.781463 9.439143 2.145188 9.847407 5.545494 42 H 1.081154 6.944904 5.170799 8.200671 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471829 44 H 3.135867 8.483303 6.223464 8.496770 1.081442 45 H 9.012276 2.731842 11.352536 2.165179 9.437354 46 H 7.364659 4.040699 8.865442 2.146876 7.026016 47 H 10.744833 5.071702 13.204325 3.408799 10.789338 48 H 9.427096 5.900527 11.158076 3.409678 8.775986 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141430 8.077002 7.520685 8.393763 33 H 5.727766 4.960290 6.829749 6.198006 7.037638 34 H 7.077647 6.511655 8.297131 7.818518 8.630026 35 H 6.236094 4.686389 7.176641 5.873425 7.026256 36 H 7.691761 6.364636 8.751139 7.605342 8.718681 37 H 6.518117 5.549333 7.615841 6.801269 7.744483 38 H 6.947430 5.280473 7.802319 6.356143 7.549521 39 H 8.816787 7.033955 9.704060 8.110289 9.394674 40 H 11.152616 10.246979 12.390330 11.578507 12.591282 41 H 11.227042 9.502886 12.162331 10.583587 11.874605 42 H 9.177499 8.521207 10.292827 9.710330 10.540694 43 H 2.921151 4.322644 4.257229 5.323288 5.301070 44 H 9.614927 8.149996 10.323766 8.968911 10.031461 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355001 3.255475 0.000000 34 H 9.991121 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258618 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529434 1.776222 37 H 9.053864 2.475427 4.853186 4.878072 1.774293 38 H 8.716672 4.034416 2.596616 3.460217 3.486851 39 H 10.543840 4.313186 4.529719 4.582422 3.541084 40 H 13.949176 4.494022 6.149578 4.651187 6.446159 41 H 13.019937 5.800374 6.602955 6.118750 5.556929 42 H 11.811280 4.913814 3.583907 2.548084 6.842504 43 H 6.635639 5.145359 4.667420 5.392693 5.923646 44 H 11.008177 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841625 5.918588 7.088669 6.704770 46 H 4.597874 5.574037 4.486512 6.014022 3.823005 47 H 2.675311 8.954791 7.711380 9.131677 8.198078 48 H 2.675982 8.049679 6.697069 8.348076 6.086811 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160639 4.704101 2.417848 0.000000 40 H 4.942999 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774293 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359044 4.690380 43 H 6.815657 5.592484 6.666624 8.346201 9.352682 44 H 7.264375 8.337994 3.665573 4.669477 7.148533 45 H 8.005262 6.735967 7.466503 9.319492 11.188413 46 H 5.530236 4.930943 4.381880 6.019717 9.493510 47 H 9.738506 8.532583 8.828260 10.760031 13.291500 48 H 7.848814 7.210249 6.450173 8.087608 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609231 0.000000 44 H 5.814439 4.166836 9.292441 0.000000 45 H 11.663848 9.210687 2.258232 10.080979 0.000000 46 H 8.486106 7.980018 4.793833 7.413037 4.297529 47 H 13.212367 11.098836 4.705960 11.244853 2.453100 48 H 10.529125 10.123568 6.345222 8.946846 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684829179 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 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 0.000000589 -0.000002823 -0.000002086 2 9 0.000000394 -0.000002035 -0.000000473 3 9 -0.000000270 0.000001363 0.000000281 4 8 -0.000000263 0.000001358 0.000000556 5 7 0.000000104 -0.000000884 0.000002761 6 7 0.000000164 -0.000000196 -0.000001454 7 7 -0.000000201 0.000000313 0.000003569 8 7 0.000000016 -0.000000829 0.000004935 9 7 -0.000000323 0.000002078 -0.000000593 10 6 -0.000000028 0.000000069 0.000000196 11 6 0.000000053 -0.000000281 -0.000001480 12 6 0.000000138 -0.000001101 0.000001289 13 6 -0.000000117 0.000000417 0.000000153 14 6 -0.000000111 0.000000957 -0.000002543 15 6 0.000000114 -0.000001096 -0.000001349 16 6 0.000000070 -0.000000683 -0.000000056 17 6 -0.000000306 0.000001838 0.000000570 18 6 0.000000212 -0.000001156 -0.000001412 19 6 0.000000168 -0.000000354 -0.000000024 20 6 -0.000000466 0.000002175 0.000000558 21 6 0.000000326 -0.000001744 0.000003720 22 6 0.000000534 -0.000002609 -0.000001819 23 6 -0.000000182 0.000001098 0.000000194 24 6 0.000000135 -0.000000461 -0.000001337 25 6 -0.000000158 0.000000330 0.000004768 26 6 0.000000324 -0.000001292 -0.000001551 27 6 -0.000000156 0.000001038 -0.000000937 28 6 0.000000162 -0.000000646 -0.000001405 29 6 -0.000000251 0.000001673 -0.000000658 30 6 -0.000000093 0.000000865 -0.000000979 31 6 -0.000000373 0.000001462 -0.000000684 32 1 0.000000260 -0.000001190 -0.000001840 33 1 0.000000192 -0.000001321 0.000001317 34 1 0.000000386 -0.000002247 0.000000940 35 1 -0.000000274 0.000001870 -0.000002226 36 1 -0.000000198 0.000001450 -0.000002516 37 1 -0.000000033 0.000000649 -0.000003682 38 1 -0.000000276 0.000001417 0.000001672 39 1 -0.000000506 0.000002689 0.000000742 40 1 0.000000217 -0.000001237 -0.000000324 41 1 -0.000000619 0.000003300 0.000000796 42 1 0.000000386 -0.000002658 0.000003367 43 1 0.000000675 -0.000003485 -0.000002055 44 1 -0.000000345 0.000001159 0.000005634 45 1 0.000000475 -0.000002432 -0.000001960 46 1 -0.000000288 0.000001653 -0.000000660 47 1 0.000000260 -0.000001285 -0.000001605 48 1 -0.000000518 0.000002822 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000027 Search for a local minimum. Step number 68 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 68 DE= -1.68D-11 DEPred=-1.03D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00242 0.00275 0.00337 0.00513 Eigenvalues --- 0.00597 0.00976 0.01312 0.01474 0.01491 Eigenvalues --- 0.01801 0.01899 0.01958 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02160 0.02162 0.02173 Eigenvalues --- 0.02180 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02469 Eigenvalues --- 0.02506 0.02693 0.02907 0.03881 0.04773 Eigenvalues --- 0.04861 0.04947 0.05311 0.05597 0.05614 Eigenvalues --- 0.05692 0.05887 0.06197 0.06719 0.07004 Eigenvalues --- 0.07483 0.08132 0.08604 0.09333 0.12389 Eigenvalues --- 0.14576 0.15007 0.15639 0.15967 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16012 Eigenvalues --- 0.16034 0.16104 0.16129 0.16948 0.17358 Eigenvalues --- 0.17926 0.18716 0.20174 0.21692 0.21981 Eigenvalues --- 0.22590 0.22722 0.23372 0.23690 0.24144 Eigenvalues --- 0.24151 0.24620 0.24771 0.24932 0.25028 Eigenvalues --- 0.25103 0.25746 0.25870 0.26333 0.26938 Eigenvalues --- 0.27282 0.28282 0.29263 0.29512 0.30878 Eigenvalues --- 0.32214 0.32865 0.33823 0.34438 0.34489 Eigenvalues --- 0.34520 0.34546 0.34823 0.34969 0.35316 Eigenvalues --- 0.35396 0.35411 0.35457 0.35477 0.35539 Eigenvalues --- 0.35566 0.35619 0.35696 0.36010 0.36052 Eigenvalues --- 0.36348 0.41337 0.41932 0.42339 0.42367 Eigenvalues --- 0.42908 0.44158 0.44875 0.45628 0.46246 Eigenvalues --- 0.46625 0.46866 0.47326 0.47486 0.47598 Eigenvalues --- 0.47835 0.48749 0.49171 0.50122 0.52025 Eigenvalues --- 0.53119 0.54326 0.55859 0.56780 0.61192 Eigenvalues --- 0.63995 0.66807 1.26283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.50770718D-13. 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=T Rises=F RFO-DIIS coefs: 0.69987 0.30013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 -0.00000 -0.00000 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0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 A73 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-3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D87 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D89 -3.05957 0.00000 0.00001 -0.00000 0.00001 -3.05956 D90 0.08258 0.00000 0.00001 -0.00000 0.00001 0.08259 D91 0.08556 0.00000 0.00001 0.00000 0.00001 0.08557 D92 -3.05547 0.00000 0.00001 0.00000 0.00001 -3.05547 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00236 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 -0.00000 0.00000 -0.00000 0.00000 -3.13159 D105 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.559048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717555 2.571030 2 9 0 -3.569020 -1.119693 1.742120 3 9 0 -7.011750 -1.113239 -1.426501 4 8 0 -0.871376 0.273060 -1.265556 5 7 0 -2.120324 2.042580 0.712812 6 7 0 1.547395 -1.021882 0.237515 7 7 0 -1.811948 2.737048 -0.404608 8 7 0 -3.473002 3.764852 0.721306 9 7 0 8.646048 0.961576 -1.665537 10 6 0 -1.558781 -0.215591 -0.141358 11 6 0 -0.888446 -1.567469 0.262994 12 6 0 -1.430071 0.804260 1.015046 13 6 0 -3.037044 -0.461441 -0.474262 14 6 0 -0.806244 -2.524842 -0.929122 15 6 0 0.476068 -1.387618 0.873742 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518174 -0.259377 -1.770197 18 6 0 2.649622 -0.972644 1.061986 19 6 0 -5.304879 -1.123485 0.181529 20 6 0 -4.850661 -0.472852 -2.110416 21 6 0 -3.111902 2.667149 1.367504 22 6 0 2.402366 -1.318570 2.368223 23 6 0 -5.723347 -0.901792 -1.122327 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653386 3.757817 -0.355667 26 6 0 5.123521 -0.588467 1.258139 27 6 0 4.012536 -0.142326 -0.838910 28 6 0 6.332661 -0.196582 0.707991 29 6 0 5.216839 0.251281 -1.400580 30 6 0 6.386790 0.227280 -0.628469 31 6 0 7.632061 0.631937 -1.200405 32 1 0 -1.531294 -2.011223 1.029340 33 1 0 -0.370847 1.027306 1.166606 34 1 0 -1.849752 0.411551 1.941046 35 1 0 -0.150373 -2.115439 -1.698762 36 1 0 -1.797042 -2.688997 -1.360410 37 1 0 -0.407154 -3.490125 -0.606782 38 1 0 -1.063171 1.229309 -1.327848 39 1 0 -2.812919 0.067716 -2.525797 40 1 0 -5.990691 -1.460186 0.949709 41 1 0 -5.210857 -0.312622 -3.120342 42 1 0 -3.526562 2.297237 2.294928 43 1 0 3.085493 -1.357000 3.204654 44 1 0 -2.666582 4.519252 -1.123494 45 1 0 5.103897 -0.920173 2.290958 46 1 0 3.102747 -0.125580 -1.428286 47 1 0 7.237922 -0.218731 1.305250 48 1 0 5.258013 0.578651 -2.434073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128347 4.803020 7 N 5.937865 4.750810 6.550337 2.774372 1.351300 8 N 7.162866 4.990999 6.397780 4.786302 2.189984 9 N 9.353281 12.851136 15.796475 9.550676 11.078804 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383440 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746579 3.663103 18 C 2.538324 6.257453 9.977697 4.400757 5.653838 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663985 21 C 5.965190 3.832684 6.107914 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143445 5.873027 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636234 11.137370 5.196569 6.605733 25 C 7.079828 5.387875 6.623383 4.018331 2.089938 26 C 4.704442 8.722196 12.439754 6.561254 7.726129 27 C 4.975674 8.068268 11.082546 4.920079 6.692804 28 C 6.079267 9.998242 13.545096 7.484224 8.744532 29 C 6.293515 9.431195 12.304510 6.089751 7.842776 30 C 6.767551 10.322412 13.489059 7.286217 8.801440 31 C 8.192396 11.712851 14.749168 8.511256 10.037895 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280479 3.894756 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951597 6.939526 2.532280 5.194758 36 H 4.783733 3.902347 5.447987 3.104777 5.175962 37 H 3.818118 4.597138 7.066980 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461620 6.134078 4.881019 2.132005 43 H 2.447238 6.817467 11.111315 6.188432 6.698280 44 H 8.013487 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692556 12.674607 7.055246 7.966042 46 H 4.905847 7.453335 10.162604 3.997380 6.046957 47 H 6.778647 10.853229 14.536703 8.521245 9.645791 48 H 7.116990 9.911684 12.426776 6.247258 8.153884 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612265 10.682318 12.665968 0.000000 10 C 3.231405 2.975143 4.500262 10.384959 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578359 2.428357 3.609010 10.427773 1.547233 13 C 4.673093 3.425791 4.413728 11.829571 1.535099 14 C 3.026474 5.382754 7.028212 10.101646 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695327 12.928532 2.577940 17 C 5.502028 3.708720 4.733291 12.225792 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442052 19 C 6.853256 5.239069 5.248140 14.226296 3.868046 20 C 6.837349 4.737828 5.279653 13.580010 3.844457 21 C 6.049370 2.198897 1.323978 12.262043 3.605418 22 C 2.314934 6.472795 7.941881 7.775208 4.817182 23 C 7.397789 5.390299 5.499146 14.499887 4.333218 24 C 2.453921 6.697900 8.592385 5.395662 5.551376 25 C 6.390927 1.323776 1.353400 11.713750 4.126992 26 C 3.744088 7.869212 9.650895 4.833085 6.837454 27 C 2.830058 6.511837 8.586827 4.834392 5.615293 28 C 4.878651 8.728042 10.575641 3.510943 7.937041 29 C 4.215343 7.521624 9.610458 3.512008 6.907433 30 C 5.072482 8.577200 10.561809 2.592093 7.972798 31 C 6.467294 9.708454 11.697459 1.163263 9.290396 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956694 2.732893 4.161228 9.451442 2.160266 34 H 4.061694 3.303249 3.920119 11.111786 2.194169 35 H 2.797758 5.289829 7.174567 9.319129 2.831703 36 H 4.064221 5.509605 6.985310 11.066974 2.767778 37 H 3.259651 6.386861 7.987360 10.143918 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934198 39 H 5.275931 3.553409 4.964696 11.525925 2.708999 40 H 7.584331 6.075594 5.804477 15.064481 4.730885 41 H 7.579725 5.313029 5.865509 13.991207 4.713961 42 H 6.402698 3.228132 2.152452 12.870187 4.015215 43 H 3.358863 7.333003 8.684137 7.746892 5.836770 44 H 7.093245 2.103200 2.150051 11.871246 4.960903 45 H 4.108002 8.274675 9.898306 5.633974 7.127683 46 H 2.448953 5.778994 7.937045 5.653882 4.836748 47 H 5.845272 9.672662 11.442631 3.493067 8.914856 48 H 4.844355 7.665621 9.815239 3.495149 7.235748 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585311 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570810 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704353 8.343390 6.610278 4.731303 27 C 5.221575 5.827105 7.066214 5.376352 4.121958 28 C 7.363541 7.833006 9.447711 7.685369 5.978773 29 C 6.584059 7.093832 8.336223 6.648808 5.507580 30 C 7.546184 8.008581 9.450226 7.707419 6.308817 31 C 8.920648 9.330603 10.749537 9.013536 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630705 5.713422 3.427732 5.394069 7.032029 42 H 5.101408 2.874430 3.939333 6.406799 5.623074 43 H 4.948722 5.464042 7.198743 5.796341 3.499027 44 H 6.490939 4.461332 5.036472 7.288203 6.982572 45 H 6.359230 6.877090 8.609983 6.919078 4.862490 46 H 4.568270 5.232678 6.222539 4.613657 3.713694 47 H 8.303207 8.732974 10.430747 8.661361 6.875694 48 H 7.046911 7.528465 8.586653 6.976515 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309847 6.821774 4.537025 4.997881 22 C 6.661478 7.300768 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805587 1.470261 9.271654 9.174086 25 C 4.907325 4.345871 7.246302 5.580870 5.079933 26 C 9.131699 9.162861 2.511223 10.497469 10.528288 27 C 8.122979 7.588979 2.482009 9.424341 8.960036 28 C 10.328021 10.157969 3.780524 11.686260 11.536310 29 C 9.444111 8.757731 3.762024 10.728448 10.118438 30 C 10.474147 9.982420 4.273626 11.797279 11.356349 31 C 11.819734 11.200306 5.702437 13.128430 12.564515 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624084 5.471832 5.749616 34 H 2.893106 4.123966 4.788853 4.170149 5.118786 35 H 4.556738 3.846057 4.094837 5.575697 4.996024 36 H 3.357629 3.005541 5.346653 4.139243 3.846869 37 H 4.534873 4.633542 4.297253 5.496374 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706034 4.802248 7.096303 4.396613 5.369701 43 H 7.580029 8.340404 2.220076 8.921443 9.592405 44 H 5.794191 4.896808 7.949798 6.364290 5.537628 45 H 9.253807 9.553520 2.745285 10.622319 10.893366 46 H 7.362249 6.631094 2.669138 8.618323 7.990157 47 H 11.258326 11.187208 4.656185 12.625498 12.564442 48 H 9.784759 8.841068 4.629541 11.014233 10.168368 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075061 8.853522 0.000000 24 C 7.810684 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632440 7.934556 0.000000 26 C 8.856251 3.028204 11.109425 1.403498 9.053995 27 C 7.969883 3.776493 9.769572 1.403040 7.738163 28 C 9.891193 4.411627 12.214529 2.425657 9.875105 29 C 9.103111 4.958787 11.004302 2.426308 8.679175 30 C 10.008098 5.219718 12.172679 2.803571 9.708960 31 C 11.232497 6.624900 13.443412 4.232401 10.783095 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648759 3.870787 34 H 2.647583 4.610456 5.110172 6.051150 4.137416 35 H 6.406699 4.867427 5.732647 4.897983 6.524118 36 H 6.152941 5.780640 4.320493 6.397100 6.580596 37 H 7.008957 4.632462 5.935246 5.357785 7.592185 38 H 3.678261 5.671206 5.128457 5.624170 3.141222 39 H 4.690867 7.285082 3.373465 7.429857 4.283895 40 H 5.049443 8.513263 2.162547 9.985744 6.330021 41 H 5.781471 9.439144 2.145188 9.847410 5.545499 42 H 1.081154 6.944898 5.170811 8.200649 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471834 44 H 3.135867 8.483307 6.223466 8.496755 1.081442 45 H 9.012270 2.731842 11.352536 2.165178 9.437355 46 H 7.364621 4.040698 8.865441 2.146876 7.025977 47 H 10.744814 5.071702 13.204324 3.408799 10.789326 48 H 9.427051 5.900527 11.158076 3.409678 8.775939 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077003 7.520686 8.393764 33 H 5.727755 4.960261 6.829734 6.197975 7.037614 34 H 7.077636 6.511632 8.297116 7.818494 8.630005 35 H 6.236094 4.686400 7.176643 5.873436 7.026263 36 H 7.691763 6.364644 8.751142 7.605351 8.718688 37 H 6.518122 5.549352 7.615850 6.801289 7.744498 38 H 6.947431 5.280459 7.802316 6.356127 7.549511 39 H 8.816792 7.033956 9.704065 8.110290 9.394677 40 H 11.152611 10.246974 12.390324 11.578502 12.591276 41 H 11.227046 9.502890 12.162336 10.583591 11.874610 42 H 9.177480 8.521174 10.292802 9.710292 10.540660 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614919 8.149965 10.323750 8.968873 10.031433 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354975 3.255477 0.000000 34 H 9.991099 2.608152 1.779345 0.000000 35 H 8.268175 3.059467 4.258614 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776223 37 H 9.053881 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313183 4.529720 4.582423 3.541088 40 H 13.949170 4.494019 6.149577 4.651186 6.446166 41 H 13.019942 5.800370 6.602956 6.118750 5.556936 42 H 11.811242 4.913820 3.583904 2.548084 6.842508 43 H 6.635638 5.145359 4.667423 5.392692 5.923643 44 H 11.008142 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841625 5.918587 7.088665 6.704766 46 H 4.597874 5.574039 4.486477 6.013996 3.823021 47 H 2.675310 8.954792 7.711368 9.131665 8.198079 48 H 2.675982 8.049681 6.697033 8.348048 6.086826 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943007 6.141596 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509243 5.359052 4.690392 43 H 6.815656 5.592481 6.666632 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669480 7.148535 45 H 8.005260 6.735966 7.466509 9.319497 11.188407 46 H 5.530248 4.930967 4.381859 6.019717 9.493506 47 H 9.738507 8.532589 8.828260 10.760036 13.291494 48 H 7.848826 7.210274 6.450152 8.087608 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484547 7.609225 0.000000 44 H 5.814443 4.166836 9.292447 0.000000 45 H 11.663852 9.210677 2.258233 10.080981 0.000000 46 H 8.486109 7.979981 4.793832 7.412997 4.297529 47 H 13.212372 11.098814 4.705960 11.244843 2.453101 48 H 10.529130 10.123524 6.345221 8.946797 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687652895 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3127 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 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 0.000000551 -0.000002850 -0.000001941 2 9 0.000000370 -0.000002056 -0.000000419 3 9 -0.000000259 0.000001370 0.000000274 4 8 -0.000000267 0.000001349 0.000000587 5 7 0.000000092 -0.000000859 0.000002785 6 7 0.000000085 -0.000000266 -0.000001331 7 7 -0.000000126 0.000000383 0.000003522 8 7 0.000000040 -0.000000930 0.000004954 9 7 -0.000000400 0.000002035 -0.000000564 10 6 -0.000000016 0.000000103 0.000000162 11 6 0.000000110 -0.000000363 -0.000001452 12 6 0.000000197 -0.000001177 0.000001265 13 6 -0.000000083 0.000000421 0.000000187 14 6 -0.000000121 0.000000978 -0.000002544 15 6 0.000000227 -0.000000955 -0.000001546 16 6 0.000000121 -0.000000644 -0.000000099 17 6 -0.000000343 0.000001853 0.000000524 18 6 0.000000245 -0.000001121 -0.000001535 19 6 0.000000068 -0.000000370 -0.000000079 20 6 -0.000000413 0.000002187 0.000000553 21 6 0.000000192 -0.000001629 0.000003673 22 6 0.000000515 -0.000002575 -0.000001861 23 6 -0.000000191 0.000001062 0.000000254 24 6 0.000000111 -0.000000469 -0.000001321 25 6 -0.000000184 0.000000306 0.000004821 26 6 0.000000232 -0.000001280 -0.000001591 27 6 -0.000000191 0.000000997 -0.000000841 28 6 0.000000124 -0.000000673 -0.000001288 29 6 -0.000000389 0.000001658 -0.000000720 30 6 -0.000000186 0.000000820 -0.000000916 31 6 -0.000000041 0.000001582 -0.000000832 32 1 0.000000274 -0.000001210 -0.000001820 33 1 0.000000216 -0.000001333 0.000001315 34 1 0.000000379 -0.000002223 0.000000926 35 1 -0.000000285 0.000001857 -0.000002216 36 1 -0.000000199 0.000001436 -0.000002522 37 1 -0.000000028 0.000000638 -0.000003693 38 1 -0.000000307 0.000001425 0.000001675 39 1 -0.000000507 0.000002713 0.000000745 40 1 0.000000235 -0.000001241 -0.000000313 41 1 -0.000000620 0.000003300 0.000000804 42 1 0.000000397 -0.000002664 0.000003353 43 1 0.000000685 -0.000003496 -0.000002027 44 1 -0.000000342 0.000001151 0.000005652 45 1 0.000000493 -0.000002419 -0.000001953 46 1 -0.000000270 0.000001638 -0.000000666 47 1 0.000000296 -0.000001272 -0.000001599 48 1 -0.000000490 0.000002813 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000024 Search for a local minimum. Step number 69 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 69 DE= -2.27D-12 DEPred=-3.56D-12 R= 6.39D-01 Trust test= 6.39D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00196 0.00255 0.00331 0.00516 Eigenvalues --- 0.00598 0.00976 0.01304 0.01474 0.01495 Eigenvalues --- 0.01802 0.01915 0.01960 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02181 0.02192 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02295 0.02468 Eigenvalues --- 0.02506 0.02694 0.02914 0.03886 0.04786 Eigenvalues --- 0.04895 0.04950 0.05317 0.05597 0.05624 Eigenvalues --- 0.05691 0.05895 0.06179 0.06718 0.07003 Eigenvalues --- 0.07508 0.08186 0.08612 0.09336 0.12440 Eigenvalues --- 0.14614 0.15255 0.15645 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16012 Eigenvalues --- 0.16032 0.16102 0.16133 0.16974 0.17358 Eigenvalues --- 0.17988 0.18795 0.20085 0.21892 0.21986 Eigenvalues --- 0.22651 0.22760 0.23377 0.23782 0.24143 Eigenvalues --- 0.24163 0.24635 0.24758 0.24933 0.25023 Eigenvalues --- 0.25114 0.25740 0.25865 0.26326 0.26958 Eigenvalues --- 0.27280 0.28336 0.29212 0.29515 0.31040 Eigenvalues --- 0.32275 0.32910 0.33780 0.34439 0.34491 Eigenvalues --- 0.34523 0.34548 0.34820 0.34996 0.35342 Eigenvalues --- 0.35397 0.35417 0.35461 0.35485 0.35545 Eigenvalues --- 0.35570 0.35619 0.35691 0.36015 0.36075 Eigenvalues --- 0.36316 0.41312 0.41918 0.42359 0.42583 Eigenvalues --- 0.42924 0.44233 0.44884 0.45635 0.46265 Eigenvalues --- 0.46641 0.46949 0.47331 0.47480 0.47604 Eigenvalues --- 0.47851 0.48749 0.49276 0.50141 0.52148 Eigenvalues --- 0.53160 0.54385 0.55939 0.56845 0.61233 Eigenvalues --- 0.63984 0.66806 1.26368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.13917586D-12. 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=T Rises=F RFO-DIIS coefs: 0.51190 0.48810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 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D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.029761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717537 2.571035 2 9 0 -3.569023 -1.119701 1.742116 3 9 0 -7.011743 -1.113247 -1.426516 4 8 0 -0.871375 0.273071 -1.265548 5 7 0 -2.120335 2.042580 0.712821 6 7 0 1.547398 -1.021879 0.237516 7 7 0 -1.811955 2.737054 -0.404595 8 7 0 -3.473022 3.764846 0.721313 9 7 0 8.646056 0.961548 -1.665550 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888443 -1.567463 0.262997 12 6 0 -1.430079 0.804262 1.015054 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806239 -2.524834 -0.929120 15 6 0 0.476070 -1.387609 0.873745 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518170 -0.259372 -1.770198 18 6 0 2.649625 -0.972637 1.061987 19 6 0 -5.304878 -1.123493 0.181520 20 6 0 -4.850655 -0.472850 -2.110422 21 6 0 -3.111920 2.667142 1.367509 22 6 0 2.402368 -1.318555 2.368226 23 6 0 -5.723342 -0.901797 -1.122337 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653399 3.757818 -0.355655 26 6 0 5.123524 -0.588462 1.258138 27 6 0 4.012541 -0.142337 -0.838915 28 6 0 6.332666 -0.196585 0.707987 29 6 0 5.216845 0.251263 -1.400588 30 6 0 6.386796 0.227266 -0.628477 31 6 0 7.632068 0.631915 -1.200415 32 1 0 -1.531290 -2.011219 1.029342 33 1 0 -0.370856 1.027312 1.166618 34 1 0 -1.849761 0.411550 1.941051 35 1 0 -0.150371 -2.115429 -1.698760 36 1 0 -1.797037 -2.688993 -1.360407 37 1 0 -0.407147 -3.490116 -0.606782 38 1 0 -1.063172 1.229319 -1.327837 39 1 0 -2.812913 0.067726 -2.525795 40 1 0 -5.990691 -1.460199 0.949696 41 1 0 -5.210848 -0.312617 -3.120348 42 1 0 -3.526584 2.297224 2.294929 43 1 0 3.085494 -1.356980 3.204657 44 1 0 -2.666595 4.519257 -1.123479 45 1 0 5.103899 -0.920159 2.290960 46 1 0 3.102752 -0.125594 -1.428292 47 1 0 7.237926 -0.218730 1.305246 48 1 0 5.258020 0.578624 -2.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803029 7 N 5.937855 4.750812 6.550339 2.774373 1.351300 8 N 7.162859 4.990997 6.397773 4.786301 2.189984 9 N 9.353281 12.851146 15.796474 9.550680 11.078829 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653846 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143440 5.873026 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636242 11.137370 5.196569 6.605746 25 C 7.079819 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722203 12.439754 6.561253 7.726140 27 C 4.975674 8.068276 11.082545 4.920083 6.692826 28 C 6.079267 9.998250 13.545096 7.484224 8.744547 29 C 6.293515 9.431204 12.304508 6.089756 7.842801 30 C 6.767552 10.322421 13.489059 7.286220 8.801461 31 C 8.192396 11.712860 14.749167 8.511260 10.037919 32 H 2.768476 2.335638 6.072311 3.304540 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939518 2.532281 5.194759 36 H 4.783736 3.902340 5.447982 3.104782 5.175962 37 H 3.818125 4.597135 7.066977 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937098 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461615 6.134069 4.881017 2.132005 43 H 2.447238 6.817473 11.111318 6.188426 6.698278 44 H 8.013477 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692562 12.674609 7.055242 7.966047 46 H 4.905847 7.453343 10.162602 3.997387 6.046982 47 H 6.778647 10.853237 14.536704 8.521244 9.645804 48 H 7.116990 9.911692 12.426774 6.247265 8.153913 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612266 10.682342 12.666003 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578369 2.428357 3.609010 10.427793 1.547233 13 C 4.673095 3.425792 4.413724 11.829575 1.535099 14 C 3.026471 5.382756 7.028209 10.101638 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928538 2.577940 17 C 5.502028 3.708721 4.733285 12.225792 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226300 3.868046 20 C 6.837348 4.737830 5.279646 13.580008 3.844457 21 C 6.049381 2.198897 1.323978 12.262076 3.605416 22 C 2.314934 6.472790 7.941882 7.775208 4.817180 23 C 7.397789 5.390301 5.499140 14.499888 4.333218 24 C 2.453921 6.697910 8.592402 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713780 4.126991 26 C 3.744088 7.869219 9.650910 4.833086 6.837457 27 C 2.830058 6.511857 8.586853 4.834392 5.615300 28 C 4.878651 8.728054 10.575662 3.510944 7.937044 29 C 4.215342 7.521648 9.610490 3.512008 6.907440 30 C 5.072482 8.577219 10.561838 2.592093 7.972804 31 C 6.467294 9.708476 11.697492 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956706 2.732892 4.161229 9.451466 2.160266 34 H 4.061704 3.303249 3.920119 11.111807 2.194169 35 H 2.797756 5.289831 7.174565 9.319122 2.831702 36 H 4.064219 5.509608 6.985307 11.066967 2.767779 37 H 3.259644 6.386863 7.987358 10.143904 3.502204 38 H 3.785934 1.919979 4.054046 9.718789 1.934199 39 H 5.275930 3.553409 4.964689 11.525923 2.708999 40 H 7.584333 6.075596 5.804473 15.064486 4.730885 41 H 7.579723 5.313030 5.865501 13.991202 4.713961 42 H 6.402709 3.228132 2.152452 12.870221 4.015213 43 H 3.358863 7.332996 8.684137 7.746892 5.836768 44 H 7.093252 2.103200 2.150051 11.871276 4.960903 45 H 4.108002 8.274676 9.898315 5.633974 7.127684 46 H 2.448953 5.779019 7.937073 5.653882 4.836756 47 H 5.845272 9.672671 11.442651 3.493067 8.914859 48 H 4.844354 7.665650 9.815275 3.495149 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585311 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570822 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704363 8.343392 6.610275 4.731303 27 C 5.221575 5.827123 7.066218 5.376344 4.121958 28 C 7.363541 7.833019 9.447714 7.685365 5.978773 29 C 6.584058 7.093851 8.336227 6.648800 5.507580 30 C 7.546183 8.008598 9.450229 7.707412 6.308817 31 C 8.920648 9.330622 10.749541 9.013529 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032029 42 H 5.101405 2.874430 3.939327 6.406794 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359230 6.877095 8.609983 6.919078 4.862491 46 H 4.568270 5.232698 6.222543 4.613647 3.713693 47 H 8.303207 8.732985 10.430750 8.661357 6.875694 48 H 7.046911 7.528488 8.586658 6.976504 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309841 6.821784 4.537020 4.997875 22 C 6.661481 7.300766 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271657 9.174084 25 C 4.907325 4.345869 7.246308 5.580869 5.079930 26 C 9.131704 9.162860 2.511223 10.497473 10.528286 27 C 8.122983 7.588979 2.482009 9.424344 8.960035 28 C 10.328025 10.157968 3.780524 11.686263 11.536309 29 C 9.444116 8.757730 3.762024 10.728451 10.118436 30 C 10.474152 9.982419 4.273626 11.797283 11.356348 31 C 11.819740 11.200306 5.702437 13.128434 12.564513 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624093 5.471833 5.749615 34 H 2.893107 4.123966 4.788862 4.170149 5.118786 35 H 4.556733 3.846052 4.094836 5.575690 4.996018 36 H 3.357622 3.005542 5.346651 4.139236 3.846868 37 H 4.534871 4.633542 4.297248 5.496371 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802240 7.096316 4.396605 5.369692 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794191 4.896807 7.949802 6.364290 5.537626 45 H 9.253811 9.553519 2.745285 10.622322 10.893365 46 H 7.362254 6.631094 2.669138 8.618326 7.990155 47 H 11.258331 11.187207 4.656185 12.625501 12.564440 48 H 9.784765 8.841069 4.629541 11.014236 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075055 8.853524 0.000000 24 C 7.810702 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934569 0.000000 26 C 8.856267 3.028204 11.109426 1.403498 9.054006 27 C 7.969908 3.776493 9.769572 1.403040 7.738186 28 C 9.891214 4.411627 12.214530 2.425657 9.875121 29 C 9.103140 4.958787 11.004302 2.426308 8.679203 30 C 10.008125 5.219718 12.172679 2.803571 9.708984 31 C 11.232527 6.624900 13.443413 4.232401 10.783123 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648774 3.870787 34 H 2.647582 4.610460 5.110172 6.051163 4.137416 35 H 6.406697 4.867429 5.732640 4.897980 6.524118 36 H 6.152936 5.780641 4.320488 6.397097 6.580597 37 H 7.008955 4.632464 5.935244 5.357776 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141221 39 H 4.690862 7.285079 3.373465 7.429854 4.283892 40 H 5.049439 8.513268 2.162547 9.985748 6.330020 41 H 5.781464 9.439143 2.145188 9.847407 5.545495 42 H 1.081154 6.944904 5.170802 8.200668 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471830 44 H 3.135867 8.483303 6.223466 8.496767 1.081442 45 H 9.012280 2.731842 11.352537 2.165178 9.437358 46 H 7.364648 4.040699 8.865441 2.146876 7.026003 47 H 10.744834 5.071702 13.204325 3.408799 10.789340 48 H 9.427084 5.900527 11.158075 3.409678 8.775973 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520685 8.393763 33 H 5.727767 4.960284 6.829749 6.198000 7.037635 34 H 7.077648 6.511650 8.297131 7.818514 8.630023 35 H 6.236092 4.686392 7.176640 5.873427 7.026257 36 H 7.691760 6.364638 8.751138 7.605344 8.718682 37 H 6.518116 5.549338 7.615841 6.801274 7.744485 38 H 6.947431 5.280468 7.802320 6.356138 7.549519 39 H 8.816789 7.033955 9.704062 8.110289 9.394675 40 H 11.152616 10.246977 12.390329 11.578505 12.591281 41 H 11.227043 9.502887 12.162333 10.583587 11.874606 42 H 9.177499 8.521200 10.292826 9.710322 10.540689 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614928 8.149987 10.323765 8.968901 10.031456 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354997 3.255475 0.000000 34 H 9.991119 2.608150 1.779345 0.000000 35 H 8.268169 3.059467 4.258618 4.745711 0.000000 36 H 9.998103 2.498179 4.714951 4.529434 1.776223 37 H 9.053867 2.475427 4.853186 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313186 4.529720 4.582422 3.541085 40 H 13.949175 4.494021 6.149578 4.651186 6.446160 41 H 13.019938 5.800373 6.602955 6.118750 5.556930 42 H 11.811274 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667420 5.392694 5.923645 44 H 11.008170 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841625 5.918592 7.088672 6.704766 46 H 4.597874 5.574038 4.486503 6.014016 3.823011 47 H 2.675311 8.954791 7.711381 9.131678 8.198076 48 H 2.675983 8.049680 6.697061 8.348070 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942999 6.141592 6.058144 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359045 4.690384 43 H 6.815657 5.592484 6.666624 8.346202 9.352681 44 H 7.264374 8.337993 3.665572 4.669478 7.148535 45 H 8.005259 6.735964 7.466506 9.319494 11.188412 46 H 5.530240 4.930951 4.381872 6.019716 9.493509 47 H 9.738504 8.532582 8.828261 10.760032 13.291500 48 H 7.848818 7.210256 6.450167 8.087607 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663849 9.210690 2.258233 10.080983 0.000000 46 H 8.486106 7.980008 4.793833 7.413023 4.297529 47 H 13.212369 11.098836 4.705960 11.244855 2.453101 48 H 10.529125 10.123558 6.345222 8.946831 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685090771 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2295 1764. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3572. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.90D-09 -V/T= 2.0073 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 0.000000555 -0.000002855 -0.000001985 2 9 0.000000383 -0.000002046 -0.000000434 3 9 -0.000000251 0.000001372 0.000000287 4 8 -0.000000279 0.000001352 0.000000573 5 7 0.000000070 -0.000000867 0.000002790 6 7 0.000000099 -0.000000233 -0.000001374 7 7 -0.000000152 0.000000378 0.000003477 8 7 0.000000044 -0.000000919 0.000004991 9 7 -0.000000360 0.000002056 -0.000000578 10 6 -0.000000001 0.000000082 0.000000171 11 6 0.000000084 -0.000000325 -0.000001463 12 6 0.000000181 -0.000001184 0.000001285 13 6 -0.000000079 0.000000433 0.000000153 14 6 -0.000000109 0.000000978 -0.000002552 15 6 0.000000219 -0.000001000 -0.000001478 16 6 0.000000115 -0.000000660 -0.000000052 17 6 -0.000000334 0.000001845 0.000000535 18 6 0.000000197 -0.000001130 -0.000001538 19 6 0.000000088 -0.000000367 -0.000000047 20 6 -0.000000414 0.000002186 0.000000554 21 6 0.000000212 -0.000001622 0.000003709 22 6 0.000000526 -0.000002597 -0.000001824 23 6 -0.000000221 0.000001076 0.000000202 24 6 0.000000146 -0.000000468 -0.000001317 25 6 -0.000000159 0.000000295 0.000004795 26 6 0.000000277 -0.000001285 -0.000001588 27 6 -0.000000166 0.000001016 -0.000000880 28 6 0.000000147 -0.000000638 -0.000001401 29 6 -0.000000264 0.000001672 -0.000000667 30 6 -0.000000131 0.000000849 -0.000000943 31 6 -0.000000280 0.000001500 -0.000000726 32 1 0.000000265 -0.000001207 -0.000001823 33 1 0.000000208 -0.000001326 0.000001314 34 1 0.000000384 -0.000002230 0.000000924 35 1 -0.000000287 0.000001856 -0.000002210 36 1 -0.000000199 0.000001440 -0.000002521 37 1 -0.000000031 0.000000641 -0.000003687 38 1 -0.000000293 0.000001421 0.000001680 39 1 -0.000000508 0.000002698 0.000000743 40 1 0.000000221 -0.000001237 -0.000000316 41 1 -0.000000620 0.000003298 0.000000802 42 1 0.000000407 -0.000002658 0.000003348 43 1 0.000000688 -0.000003495 -0.000002025 44 1 -0.000000344 0.000001153 0.000005641 45 1 0.000000485 -0.000002430 -0.000001956 46 1 -0.000000286 0.000001644 -0.000000664 47 1 0.000000271 -0.000001280 -0.000001606 48 1 -0.000000506 0.000002819 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 Search for a local minimum. Step number 70 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 70 DE= 5.55D-11 DEPred=-4.03D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00230 0.00262 0.00336 0.00512 Eigenvalues --- 0.00596 0.00976 0.01311 0.01473 0.01493 Eigenvalues --- 0.01803 0.01908 0.01956 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02469 Eigenvalues --- 0.02506 0.02697 0.02910 0.03882 0.04774 Eigenvalues --- 0.04874 0.04947 0.05312 0.05595 0.05618 Eigenvalues --- 0.05691 0.05893 0.06194 0.06717 0.07004 Eigenvalues --- 0.07495 0.08155 0.08601 0.09336 0.12388 Eigenvalues --- 0.14568 0.15012 0.15649 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16011 0.16013 Eigenvalues --- 0.16033 0.16103 0.16128 0.16971 0.17360 Eigenvalues --- 0.17955 0.18739 0.20138 0.21733 0.21980 Eigenvalues --- 0.22592 0.22712 0.23379 0.23704 0.24152 Eigenvalues --- 0.24159 0.24629 0.24766 0.24932 0.25025 Eigenvalues --- 0.25105 0.25744 0.25863 0.26268 0.26952 Eigenvalues --- 0.27287 0.28304 0.29281 0.29514 0.30891 Eigenvalues --- 0.32224 0.32857 0.33870 0.34438 0.34489 Eigenvalues --- 0.34525 0.34548 0.34825 0.34983 0.35325 Eigenvalues --- 0.35397 0.35414 0.35451 0.35479 0.35541 Eigenvalues --- 0.35569 0.35620 0.35694 0.36018 0.36057 Eigenvalues --- 0.36351 0.41303 0.41914 0.42350 0.42386 Eigenvalues --- 0.42915 0.44107 0.44874 0.45637 0.46258 Eigenvalues --- 0.46640 0.46969 0.47322 0.47488 0.47609 Eigenvalues --- 0.47829 0.48761 0.49240 0.50131 0.52058 Eigenvalues --- 0.53128 0.54355 0.55865 0.56812 0.61285 Eigenvalues --- 0.63987 0.66811 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.56281944D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.13310950D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 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-0.00000 -0.00253 D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.113535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717547 2.571035 2 9 0 -3.569021 -1.119693 1.742120 3 9 0 -7.011748 -1.113244 -1.426504 4 8 0 -0.871375 0.273060 -1.265554 5 7 0 -2.120327 2.042581 0.712810 6 7 0 1.547396 -1.021881 0.237516 7 7 0 -1.811948 2.737049 -0.404610 8 7 0 -3.473007 3.764852 0.721300 9 7 0 8.646049 0.961572 -1.665540 10 6 0 -1.558781 -0.215591 -0.141356 11 6 0 -0.888445 -1.567467 0.262998 12 6 0 -1.430073 0.804262 1.015046 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806243 -2.524842 -0.929117 15 6 0 0.476068 -1.387615 0.873745 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518173 -0.259379 -1.770197 18 6 0 2.649623 -0.972642 1.061988 19 6 0 -5.304879 -1.123487 0.181528 20 6 0 -4.850659 -0.472855 -2.110417 21 6 0 -3.111907 2.667149 1.367499 22 6 0 2.402367 -1.318564 2.368226 23 6 0 -5.723345 -0.901796 -1.122329 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653388 3.757816 -0.355671 26 6 0 5.123525 -0.588485 1.258133 27 6 0 4.012534 -0.142309 -0.838905 28 6 0 6.332666 -0.196601 0.707984 29 6 0 5.216836 0.251297 -1.400576 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632062 0.631934 -1.200407 32 1 0 -1.531293 -2.011220 1.029344 33 1 0 -0.370850 1.027309 1.166608 34 1 0 -1.849755 0.411554 1.941046 35 1 0 -0.150373 -2.115440 -1.698757 36 1 0 -1.797041 -2.688999 -1.360404 37 1 0 -0.407152 -3.490124 -0.606775 38 1 0 -1.063170 1.229309 -1.327846 39 1 0 -2.812916 0.067714 -2.525797 40 1 0 -5.990691 -1.460188 0.949707 41 1 0 -5.210854 -0.312626 -3.120344 42 1 0 -3.526569 2.297237 2.294923 43 1 0 3.085494 -1.356989 3.204657 44 1 0 -2.666584 4.519251 -1.123498 45 1 0 5.103904 -0.920206 2.290947 46 1 0 3.102741 -0.125549 -1.428277 47 1 0 7.237929 -0.218764 1.305238 48 1 0 5.258007 0.578680 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128346 4.803022 7 N 5.937862 4.750811 6.550339 2.774372 1.351300 8 N 7.162865 4.990998 6.397778 4.786301 2.189984 9 N 9.353281 12.851138 15.796474 9.550676 11.078807 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977697 4.400756 5.653840 19 C 6.535788 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107912 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143444 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196568 6.605736 25 C 7.079827 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722201 12.439755 6.561257 7.726142 27 C 4.975674 8.068268 11.082543 4.920074 6.692797 28 C 6.079266 9.998247 13.545097 7.484226 8.744543 29 C 6.293515 9.431195 12.304507 6.089747 7.842771 30 C 6.767551 10.322414 13.489058 7.286217 8.801444 31 C 8.192396 11.712853 14.749167 8.511256 10.037899 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939523 2.532280 5.194758 36 H 4.783734 3.902345 5.447985 3.104778 5.175962 37 H 3.818120 4.597137 7.066979 3.848512 5.940294 38 H 5.212535 4.606712 6.393971 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458153 42 H 5.871826 3.461618 6.134074 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188430 6.698279 44 H 8.013485 6.389355 7.120201 4.612276 3.131186 45 H 4.435788 8.692562 12.674610 7.055250 7.966061 46 H 4.905846 7.453332 10.162600 3.997371 6.046940 47 H 6.778647 10.853235 14.536705 8.521249 9.645808 48 H 7.116989 9.911681 12.426773 6.247252 8.153873 6 7 8 9 10 6 N 0.000000 7 N 5.082034 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682320 12.665974 0.000000 10 C 3.231406 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427777 1.547233 13 C 4.673094 3.425792 4.413727 11.829571 1.535099 14 C 3.026473 5.382754 7.028211 10.101645 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502028 3.708721 4.733289 12.225791 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239071 5.248139 14.226297 3.868046 20 C 6.837348 4.737829 5.279650 13.580009 3.844457 21 C 6.049373 2.198897 1.323978 12.262049 3.605418 22 C 2.314934 6.472794 7.941882 7.775207 4.817182 23 C 7.397788 5.390300 5.499144 14.499887 4.333218 24 C 2.453921 6.697901 8.592389 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713754 4.126992 26 C 3.744088 7.869223 9.650911 4.833085 6.837458 27 C 2.830059 6.511828 8.586819 4.834392 5.615291 28 C 4.878651 8.728053 10.575656 3.510943 7.937044 29 C 4.215343 7.521616 9.610452 3.512008 6.907431 30 C 5.072482 8.577202 10.561814 2.592093 7.972799 31 C 6.467294 9.708456 11.697465 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956697 2.732892 4.161228 9.451447 2.160266 34 H 4.061697 3.303249 3.920119 11.111790 2.194169 35 H 2.797757 5.289830 7.174566 9.319129 2.831703 36 H 4.064220 5.509606 6.985309 11.066974 2.767778 37 H 3.259649 6.386862 7.987360 10.143916 3.502204 38 H 3.785931 1.919978 4.054046 9.718779 1.934198 39 H 5.275930 3.553409 4.964693 11.525924 2.708999 40 H 7.584332 6.075596 5.804476 15.064482 4.730885 41 H 7.579724 5.313030 5.865506 13.991204 4.713961 42 H 6.402701 3.228132 2.152452 12.870194 4.015214 43 H 3.358864 7.333000 8.684138 7.746891 5.836769 44 H 7.093246 2.103200 2.150051 11.871249 4.960903 45 H 4.108000 8.274694 9.898331 5.633974 7.127689 46 H 2.448954 5.778974 7.937025 5.653883 4.836741 47 H 5.845271 9.672677 11.442654 3.493067 8.914861 48 H 4.844356 7.665606 9.815224 3.495149 7.235743 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570813 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704363 8.343393 6.610272 4.731302 27 C 5.221576 5.827100 7.066211 5.376356 4.121959 28 C 7.363541 7.833016 9.447714 7.685364 5.978773 29 C 6.584059 7.093828 8.336221 6.648812 5.507581 30 C 7.546184 8.008585 9.450226 7.707418 6.308817 31 C 8.920648 9.330607 10.749538 9.013535 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783998 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623076 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359228 6.877105 8.609987 6.919068 4.862489 46 H 4.568272 5.232665 6.222534 4.613667 3.713695 47 H 8.303206 8.732987 10.430751 8.661353 6.875694 48 H 7.046913 7.528458 8.586649 6.976521 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309844 6.821777 4.537023 4.997879 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174085 25 C 4.907326 4.345871 7.246304 5.580870 5.079933 26 C 9.131703 9.162862 2.511223 10.497472 10.528288 27 C 8.122977 7.588975 2.482009 9.424339 8.960033 28 C 10.328024 10.157969 3.780524 11.686262 11.536310 29 C 9.444110 8.757727 3.762024 10.728446 10.118435 30 C 10.474148 9.982419 4.273626 11.797280 11.356348 31 C 11.819735 11.200305 5.702437 13.128430 12.564514 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556736 3.846055 4.094836 5.575695 4.996022 36 H 3.357627 3.005542 5.346652 4.139240 3.846869 37 H 4.534873 4.633542 4.297251 5.496373 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802245 7.096307 4.396610 5.369697 43 H 7.580031 8.340404 2.220076 8.921445 9.592405 44 H 5.794192 4.896808 7.949798 6.364291 5.537628 45 H 9.253812 9.553523 2.745284 10.622323 10.893368 46 H 7.362245 6.631088 2.669138 8.618319 7.990151 47 H 11.258331 11.187210 4.656184 12.625501 12.564443 48 H 9.784756 8.841063 4.629541 11.014230 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810689 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934559 0.000000 26 C 8.856267 3.028204 11.109427 1.403498 9.054009 27 C 7.969876 3.776492 9.769569 1.403040 7.738153 28 C 9.891207 4.411627 12.214530 2.425657 9.875118 29 C 9.103106 4.958786 11.004299 2.426308 8.679167 30 C 10.008103 5.219717 12.172678 2.803571 9.708963 31 C 11.232503 6.624899 13.443412 4.232401 10.783098 32 H 4.949730 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648763 3.870787 34 H 2.647583 4.610459 5.110172 6.051154 4.137416 35 H 6.406698 4.867427 5.732645 4.897982 6.524117 36 H 6.152939 5.780640 4.320491 6.397099 6.580597 37 H 7.008957 4.632462 5.935246 5.357782 7.592185 38 H 3.678260 5.671204 5.128457 5.624170 3.141221 39 H 4.690865 7.285081 3.373465 7.429855 4.283894 40 H 5.049442 8.513265 2.162547 9.985745 6.330021 41 H 5.781468 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944902 5.170807 8.200655 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471832 44 H 3.135868 8.483306 6.223467 8.496757 1.081442 45 H 9.012293 2.731843 11.352538 2.165178 9.437376 46 H 7.364604 4.040698 8.865437 2.146876 7.025955 47 H 10.744835 5.071702 13.204327 3.408799 10.789345 48 H 9.427039 5.900526 11.158072 3.409678 8.775922 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727767 4.960256 6.829745 6.197972 7.037618 34 H 7.077646 6.511629 8.297126 7.818492 8.630009 35 H 6.236088 4.686404 7.176639 5.873439 7.026262 36 H 7.691757 6.364648 8.751137 7.605355 8.718687 37 H 6.518112 5.549358 7.615841 6.801293 7.744496 38 H 6.947436 5.280451 7.802321 6.356121 7.549511 39 H 8.816792 7.033952 9.704065 8.110286 9.394675 40 H 11.152614 10.246972 12.390327 11.578500 12.591277 41 H 11.227045 9.502886 12.162335 10.583588 11.874607 42 H 9.177497 8.521169 10.292818 9.710288 10.540667 43 H 2.921151 4.322643 4.257229 5.323285 5.301069 44 H 9.614933 8.149954 10.323763 8.968863 10.031435 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255477 0.000000 34 H 9.991103 2.608152 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745711 0.000000 36 H 9.998108 2.498180 4.714950 4.529436 1.776223 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596616 3.460216 3.486849 39 H 10.543840 4.313184 4.529720 4.582422 3.541087 40 H 13.949171 4.494020 6.149578 4.651186 6.446164 41 H 13.019940 5.800371 6.602956 6.118750 5.556934 42 H 11.811249 4.913819 3.583905 2.548084 6.842506 43 H 6.635637 5.145359 4.667422 5.392693 5.923643 44 H 11.008145 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841622 5.918605 7.088680 6.704756 46 H 4.597874 5.574041 4.486462 6.013987 3.823033 47 H 2.675311 8.954790 7.711383 9.131678 8.198072 48 H 2.675982 8.049682 6.697025 8.348042 6.086834 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417850 0.000000 40 H 4.943005 6.141595 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359049 4.690389 43 H 6.815656 5.592482 6.666629 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669479 7.148536 45 H 8.005250 6.735950 7.466518 9.319499 11.188412 46 H 5.530257 4.930982 4.381843 6.019710 9.493502 47 H 9.738500 8.532576 8.828267 10.760037 13.291499 48 H 7.848833 7.210284 6.450141 8.087602 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814443 4.166837 9.292445 0.000000 45 H 11.663853 9.210701 2.258235 10.081003 0.000000 46 H 8.486104 7.979966 4.793831 7.412974 4.297529 47 H 13.212372 11.098836 4.705961 11.244862 2.453101 48 H 10.529125 10.123514 6.345220 8.946777 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687523310 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0073 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 0.000000534 -0.000002862 -0.000001953 2 9 0.000000384 -0.000002056 -0.000000398 3 9 -0.000000256 0.000001372 0.000000273 4 8 -0.000000214 0.000001326 0.000000565 5 7 0.000000001 -0.000000954 0.000002974 6 7 0.000000075 -0.000000256 -0.000001307 7 7 -0.000000039 0.000000377 0.000003395 8 7 0.000000131 -0.000001067 0.000004978 9 7 -0.000000372 0.000002045 -0.000000580 10 6 -0.000000044 0.000000077 0.000000197 11 6 0.000000089 -0.000000346 -0.000001459 12 6 0.000000224 -0.000001232 0.000001256 13 6 -0.000000108 0.000000419 0.000000200 14 6 -0.000000120 0.000000976 -0.000002556 15 6 0.000000249 -0.000000951 -0.000001550 16 6 0.000000074 -0.000000638 -0.000000170 17 6 -0.000000324 0.000001846 0.000000554 18 6 0.000000212 -0.000001129 -0.000001565 19 6 0.000000103 -0.000000361 -0.000000079 20 6 -0.000000435 0.000002183 0.000000549 21 6 0.000000176 -0.000001486 0.000003593 22 6 0.000000527 -0.000002577 -0.000001833 23 6 -0.000000189 0.000001060 0.000000298 24 6 0.000000121 -0.000000465 -0.000001326 25 6 -0.000000325 0.000000433 0.000004886 26 6 0.000000282 -0.000001268 -0.000001590 27 6 -0.000000169 0.000001011 -0.000000890 28 6 0.000000130 -0.000000642 -0.000001376 29 6 -0.000000298 0.000001650 -0.000000654 30 6 -0.000000114 0.000000854 -0.000000965 31 6 -0.000000246 0.000001512 -0.000000731 32 1 0.000000278 -0.000001204 -0.000001818 33 1 0.000000226 -0.000001326 0.000001313 34 1 0.000000378 -0.000002210 0.000000913 35 1 -0.000000288 0.000001856 -0.000002212 36 1 -0.000000195 0.000001438 -0.000002519 37 1 -0.000000031 0.000000637 -0.000003692 38 1 -0.000000321 0.000001454 0.000001667 39 1 -0.000000500 0.000002712 0.000000735 40 1 0.000000239 -0.000001236 -0.000000322 41 1 -0.000000626 0.000003301 0.000000788 42 1 0.000000427 -0.000002652 0.000003314 43 1 0.000000692 -0.000003498 -0.000002025 44 1 -0.000000329 0.000001133 0.000005648 45 1 0.000000492 -0.000002424 -0.000001940 46 1 -0.000000274 0.000001632 -0.000000661 47 1 0.000000273 -0.000001272 -0.000001599 48 1 -0.000000503 0.000002807 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000024 Search for a local minimum. Step number 71 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 71 DE= -5.00D-11 DEPred=-1.11D-12 R= 4.49D+01 Trust test= 4.49D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00204 0.00255 0.00332 0.00517 Eigenvalues --- 0.00600 0.00976 0.01305 0.01472 0.01494 Eigenvalues --- 0.01802 0.01916 0.01959 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02469 Eigenvalues --- 0.02506 0.02694 0.02911 0.03885 0.04778 Eigenvalues --- 0.04883 0.04949 0.05315 0.05597 0.05623 Eigenvalues --- 0.05691 0.05894 0.06183 0.06716 0.06997 Eigenvalues --- 0.07505 0.08178 0.08605 0.09335 0.12431 Eigenvalues --- 0.14600 0.15176 0.15637 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16010 0.16011 Eigenvalues --- 0.16035 0.16103 0.16132 0.16963 0.17352 Eigenvalues --- 0.17983 0.18761 0.20104 0.21834 0.21983 Eigenvalues --- 0.22635 0.22744 0.23368 0.23769 0.24146 Eigenvalues --- 0.24152 0.24629 0.24767 0.24934 0.25026 Eigenvalues --- 0.25114 0.25748 0.25865 0.26326 0.26952 Eigenvalues --- 0.27288 0.28309 0.29191 0.29514 0.31001 Eigenvalues --- 0.32261 0.32897 0.33760 0.34439 0.34489 Eigenvalues --- 0.34521 0.34547 0.34820 0.34994 0.35331 Eigenvalues --- 0.35396 0.35415 0.35461 0.35478 0.35544 Eigenvalues --- 0.35570 0.35620 0.35689 0.36028 0.36068 Eigenvalues --- 0.36325 0.41324 0.41947 0.42356 0.42470 Eigenvalues --- 0.42928 0.44207 0.44895 0.45643 0.46256 Eigenvalues --- 0.46629 0.46863 0.47325 0.47484 0.47598 Eigenvalues --- 0.47848 0.48755 0.49266 0.50107 0.52199 Eigenvalues --- 0.53159 0.54393 0.55937 0.56835 0.61220 Eigenvalues --- 0.63976 0.66786 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.44605690D-13. 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=T Rises=F RFO-DIIS coefs: 0.17475 0.82525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 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0.00000 1.92750 A55 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 -0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 0.00000 2.11027 A73 2.07330 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3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.797777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717550 2.571032 2 9 0 -3.569021 -1.119696 1.742119 3 9 0 -7.011748 -1.113242 -1.426505 4 8 0 -0.871376 0.273063 -1.265554 5 7 0 -2.120328 2.042580 0.712814 6 7 0 1.547396 -1.021881 0.237515 7 7 0 -1.811950 2.737050 -0.404605 8 7 0 -3.473008 3.764850 0.721308 9 7 0 8.646051 0.961568 -1.665541 10 6 0 -1.558781 -0.215590 -0.141356 11 6 0 -0.888445 -1.567467 0.262995 12 6 0 -1.430074 0.804261 1.015048 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806242 -2.524840 -0.929121 15 6 0 0.476068 -1.387615 0.873743 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518173 -0.259376 -1.770197 18 6 0 2.649623 -0.972642 1.061987 19 6 0 -5.304879 -1.123488 0.181526 20 6 0 -4.850660 -0.472852 -2.110418 21 6 0 -3.111907 2.667147 1.367505 22 6 0 2.402367 -1.318565 2.368224 23 6 0 -5.723345 -0.901794 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653390 3.757817 -0.355664 26 6 0 5.123522 -0.588466 1.258139 27 6 0 4.012538 -0.142328 -0.838911 28 6 0 6.332663 -0.196584 0.707989 29 6 0 5.216840 0.251276 -1.400582 30 6 0 6.386792 0.227275 -0.628471 31 6 0 7.632063 0.631930 -1.200408 32 1 0 -1.531293 -2.011221 1.029341 33 1 0 -0.370850 1.027308 1.166610 34 1 0 -1.849755 0.411551 1.941047 35 1 0 -0.150372 -2.115436 -1.698761 36 1 0 -1.797040 -2.688996 -1.360409 37 1 0 -0.407152 -3.490122 -0.606781 38 1 0 -1.063171 1.229312 -1.327845 39 1 0 -2.812917 0.067719 -2.525796 40 1 0 -5.990691 -1.460190 0.949705 41 1 0 -5.210855 -0.312621 -3.120344 42 1 0 -3.526568 2.297233 2.294928 43 1 0 3.085493 -1.356994 3.204655 44 1 0 -2.666586 4.519254 -1.123489 45 1 0 5.103898 -0.920170 2.290958 46 1 0 3.102748 -0.125583 -1.428288 47 1 0 7.237923 -0.218732 1.305248 48 1 0 5.258015 0.578645 -2.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081996 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128347 4.803023 7 N 5.937862 4.750811 6.550338 2.774373 1.351300 8 N 7.162864 4.990998 6.397778 4.786302 2.189984 9 N 9.353281 12.851139 15.796475 9.550677 11.078811 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914423 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653840 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832684 6.107912 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143444 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196569 6.605737 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722198 12.439754 6.561254 7.726133 27 C 4.975674 8.068271 11.082545 4.920080 6.692810 28 C 6.079267 9.998245 13.545096 7.484224 8.744537 29 C 6.293515 9.431198 12.304509 6.089752 7.842783 30 C 6.767551 10.322414 13.489059 7.286218 8.801447 31 C 8.192396 11.712854 14.749168 8.511258 10.037902 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939524 2.532281 5.194759 36 H 4.783734 3.902345 5.447986 3.104778 5.175962 37 H 3.818120 4.597137 7.066979 3.848513 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871824 3.461618 6.134075 4.881019 2.132005 43 H 2.447238 6.817469 11.111316 6.188430 6.698279 44 H 8.013484 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692558 12.674608 7.055245 7.966044 46 H 4.905847 7.453338 10.162603 3.997382 6.046964 47 H 6.778647 10.853232 14.536704 8.521245 9.645796 48 H 7.116990 9.911686 12.426776 6.247260 8.153893 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682325 12.665979 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427779 1.547233 13 C 4.673094 3.425791 4.413727 11.829573 1.535099 14 C 3.026473 5.382755 7.028211 10.101643 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928534 2.577940 17 C 5.502028 3.708720 4.733290 12.225792 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226298 3.868046 20 C 6.837349 4.737829 5.279651 13.580010 3.844457 21 C 6.049373 2.198897 1.323978 12.262053 3.605418 22 C 2.314934 6.472794 7.941881 7.775208 4.817182 23 C 7.397789 5.390299 5.499144 14.499888 4.333218 24 C 2.453921 6.697903 8.592390 5.395663 5.551377 25 C 6.390930 1.323776 1.353400 11.713759 4.126992 26 C 3.744088 7.869215 9.650900 4.833085 6.837455 27 C 2.830058 6.511843 8.586834 4.834392 5.615295 28 C 4.878651 8.728046 10.575647 3.510943 7.937042 29 C 4.215343 7.521631 9.610467 3.512008 6.907435 30 C 5.072482 8.577206 10.561818 2.592093 7.972800 31 C 6.467294 9.708461 11.697469 1.163263 9.290398 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956697 2.732893 4.161228 9.451450 2.160266 34 H 4.061697 3.303249 3.920119 11.111792 2.194169 35 H 2.797757 5.289830 7.174567 9.319127 2.831703 36 H 4.064220 5.509606 6.985309 11.066972 2.767778 37 H 3.259649 6.386862 7.987360 10.143914 3.502204 38 H 3.785932 1.919978 4.054047 9.718782 1.934198 39 H 5.275931 3.553409 4.964694 11.525925 2.708999 40 H 7.584332 6.075595 5.804476 15.064482 4.730885 41 H 7.579724 5.313030 5.865507 13.991206 4.713961 42 H 6.402701 3.228132 2.152452 12.870197 4.015215 43 H 3.358863 7.333001 8.684137 7.746892 5.836769 44 H 7.093247 2.103200 2.150051 11.871255 4.960903 45 H 4.108002 8.274677 9.898310 5.633974 7.127684 46 H 2.448953 5.779001 7.937052 5.653882 4.836750 47 H 5.845272 9.672665 11.442638 3.493067 8.914857 48 H 4.844355 7.665629 9.815249 3.495149 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585311 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570814 7.049673 5.332994 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704356 8.343391 6.610276 4.731303 27 C 5.221575 5.827110 7.066215 5.376350 4.121958 28 C 7.363541 7.833010 9.447712 7.685367 5.978773 29 C 6.584058 7.093837 8.336224 6.648806 5.507580 30 C 7.546184 8.008587 9.450227 7.707417 6.308817 31 C 8.920648 9.330609 10.749539 9.013534 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939331 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359230 6.877092 8.609983 6.919077 4.862490 46 H 4.568270 5.232683 6.222540 4.613655 3.713694 47 H 8.303207 8.732978 10.430748 8.661359 6.875694 48 H 7.046911 7.528472 8.586655 6.976512 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309845 6.821777 4.537024 4.997879 22 C 6.661479 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271655 9.174085 25 C 4.907325 4.345871 7.246304 5.580870 5.079932 26 C 9.131701 9.162860 2.511223 10.497470 10.528287 27 C 8.122980 7.588979 2.482009 9.424342 8.960036 28 C 10.328022 10.157968 3.780524 11.686261 11.536310 29 C 9.444113 8.757730 3.762024 10.728449 10.118438 30 C 10.474148 9.982420 4.273626 11.797280 11.356349 31 C 11.819736 11.200306 5.702437 13.128431 12.564515 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556737 3.846056 4.094836 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139241 3.846869 37 H 4.534872 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706032 4.802246 7.096307 4.396611 5.369698 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537628 45 H 9.253808 9.553520 2.745285 10.622320 10.893366 46 H 7.362251 6.631094 2.669138 8.618324 7.990156 47 H 11.258328 11.187208 4.656185 12.625499 12.564441 48 H 9.784761 8.841068 4.629541 11.014234 10.168367 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810689 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632440 7.934560 0.000000 26 C 8.856256 3.028204 11.109425 1.403498 9.053999 27 C 7.969890 3.776493 9.769572 1.403040 7.738169 28 C 9.891199 4.411627 12.214529 2.425657 9.875110 29 C 9.103119 4.958787 11.004302 2.426308 8.679183 30 C 10.008106 5.219718 12.172679 2.803571 9.708967 31 C 11.232506 6.624900 13.443413 4.232401 10.783103 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648764 3.870787 34 H 2.647583 4.610458 5.110172 6.051154 4.137416 35 H 6.406698 4.867427 5.732646 4.897982 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580597 37 H 7.008957 4.632463 5.935246 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624171 3.141222 39 H 4.690866 7.285081 3.373465 7.429856 4.283894 40 H 5.049442 8.513265 2.162547 9.985745 6.330021 41 H 5.781469 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944900 5.170808 8.200655 3.149823 43 H 7.614237 1.080627 9.824747 2.948848 8.471833 44 H 3.135867 8.483306 6.223467 8.496759 1.081442 45 H 9.012274 2.731842 11.352536 2.165178 9.437357 46 H 7.364628 4.040698 8.865441 2.146876 7.025984 47 H 10.744821 5.071702 13.204325 3.408799 10.789331 48 H 9.427060 5.900527 11.158075 3.409678 8.775948 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141431 8.077003 7.520686 8.393764 33 H 5.727759 4.960267 6.829739 6.197982 7.037620 34 H 7.077640 6.511637 8.297121 7.818500 8.630011 35 H 6.236093 4.686397 7.176642 5.873433 7.026261 36 H 7.691762 6.364642 8.751141 7.605349 8.718686 37 H 6.518120 5.549348 7.615847 6.801285 7.744494 38 H 6.947431 5.280462 7.802318 6.356130 7.549514 39 H 8.816791 7.033956 9.704064 8.110290 9.394676 40 H 11.152613 10.246975 12.390326 11.578503 12.591278 41 H 11.227045 9.502889 12.162335 10.583590 11.874608 42 H 9.177486 8.521181 10.292810 9.710300 10.540669 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614923 8.149971 10.323755 8.968881 10.031440 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354982 3.255477 0.000000 34 H 9.991105 2.608152 1.779345 0.000000 35 H 8.268173 3.059467 4.258615 4.745711 0.000000 36 H 9.998107 2.498180 4.714950 4.529435 1.776223 37 H 9.053877 2.475426 4.853185 4.878072 1.774293 38 H 8.716663 4.034416 2.596617 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541087 40 H 13.949172 4.494020 6.149578 4.651186 6.446165 41 H 13.019941 5.800371 6.602956 6.118750 5.556935 42 H 11.811252 4.913819 3.583904 2.548084 6.842507 43 H 6.635638 5.145359 4.667423 5.392692 5.923643 44 H 11.008151 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841625 5.918589 7.088668 6.704765 46 H 4.597874 5.574038 4.486484 6.014002 3.823018 47 H 2.675311 8.954792 7.711373 9.131670 8.198077 48 H 2.675982 8.049681 6.697041 8.348054 6.086823 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359050 4.690389 43 H 6.815656 5.592482 6.666630 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005259 6.735965 7.466509 9.319496 11.188409 46 H 5.530246 4.930963 4.381862 6.019716 9.493506 47 H 9.738506 8.532586 8.828261 10.760035 13.291496 48 H 7.848824 7.210269 6.450156 8.087608 11.922257 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663851 9.210681 2.258233 10.080983 0.000000 46 H 8.486108 7.979988 4.793832 7.413004 4.297529 47 H 13.212371 11.098821 4.705960 11.244847 2.453101 48 H 10.529128 10.123534 6.345221 8.946806 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686723722 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2278 1876. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3508 3292. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 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 0.000000573 -0.000002853 -0.000001951 2 9 0.000000382 -0.000002054 -0.000000407 3 9 -0.000000260 0.000001372 0.000000274 4 8 -0.000000260 0.000001370 0.000000582 5 7 0.000000089 -0.000000825 0.000002755 6 7 0.000000056 -0.000000255 -0.000001340 7 7 -0.000000181 0.000000369 0.000003556 8 7 -0.000000009 -0.000000885 0.000005012 9 7 -0.000000370 0.000002047 -0.000000573 10 6 -0.000000037 0.000000106 0.000000186 11 6 0.000000108 -0.000000349 -0.000001465 12 6 0.000000182 -0.000001181 0.000001283 13 6 -0.000000087 0.000000413 0.000000202 14 6 -0.000000122 0.000000993 -0.000002539 15 6 0.000000213 -0.000000967 -0.000001554 16 6 0.000000133 -0.000000636 -0.000000141 17 6 -0.000000343 0.000001844 0.000000534 18 6 0.000000266 -0.000001134 -0.000001507 19 6 0.000000052 -0.000000369 -0.000000089 20 6 -0.000000401 0.000002189 0.000000550 21 6 0.000000244 -0.000001685 0.000003681 22 6 0.000000507 -0.000002581 -0.000001850 23 6 -0.000000194 0.000001064 0.000000275 24 6 0.000000113 -0.000000470 -0.000001327 25 6 -0.000000096 0.000000258 0.000004742 26 6 0.000000264 -0.000001287 -0.000001588 27 6 -0.000000169 0.000001013 -0.000000857 28 6 0.000000148 -0.000000649 -0.000001383 29 6 -0.000000309 0.000001673 -0.000000684 30 6 -0.000000139 0.000000840 -0.000000927 31 6 -0.000000212 0.000001527 -0.000000760 32 1 0.000000265 -0.000001209 -0.000001821 33 1 0.000000205 -0.000001333 0.000001311 34 1 0.000000388 -0.000002219 0.000000920 35 1 -0.000000287 0.000001852 -0.000002216 36 1 -0.000000199 0.000001435 -0.000002522 37 1 -0.000000025 0.000000634 -0.000003692 38 1 -0.000000294 0.000001412 0.000001671 39 1 -0.000000515 0.000002702 0.000000740 40 1 0.000000235 -0.000001235 -0.000000312 41 1 -0.000000620 0.000003297 0.000000800 42 1 0.000000398 -0.000002656 0.000003360 43 1 0.000000682 -0.000003496 -0.000002030 44 1 -0.000000355 0.000001167 0.000005647 45 1 0.000000493 -0.000002441 -0.000001954 46 1 -0.000000284 0.000001654 -0.000000664 47 1 0.000000276 -0.000001291 -0.000001606 48 1 -0.000000504 0.000002829 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 72 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 72 DE= 3.41D-11 DEPred=-3.80D-12 R=-8.98D+00 Trust test=-8.98D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00242 0.00271 0.00335 0.00512 Eigenvalues --- 0.00599 0.00976 0.01310 0.01475 0.01495 Eigenvalues --- 0.01802 0.01907 0.01957 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02160 0.02162 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02208 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02296 0.02468 Eigenvalues --- 0.02506 0.02695 0.02911 0.03883 0.04791 Eigenvalues --- 0.04878 0.04952 0.05314 0.05596 0.05618 Eigenvalues --- 0.05692 0.05892 0.06198 0.06717 0.07006 Eigenvalues --- 0.07500 0.08154 0.08604 0.09335 0.12396 Eigenvalues --- 0.14581 0.15080 0.15649 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16005 0.16011 0.16012 Eigenvalues --- 0.16033 0.16103 0.16129 0.16979 0.17365 Eigenvalues --- 0.17945 0.18754 0.20208 0.21742 0.21980 Eigenvalues --- 0.22606 0.22720 0.23375 0.23704 0.24150 Eigenvalues --- 0.24158 0.24625 0.24770 0.24935 0.25027 Eigenvalues --- 0.25109 0.25751 0.25865 0.26292 0.26963 Eigenvalues --- 0.27315 0.28314 0.29277 0.29516 0.30934 Eigenvalues --- 0.32246 0.32876 0.33850 0.34438 0.34490 Eigenvalues --- 0.34523 0.34550 0.34824 0.35002 0.35321 Eigenvalues --- 0.35396 0.35414 0.35456 0.35479 0.35542 Eigenvalues --- 0.35570 0.35620 0.35698 0.36031 0.36069 Eigenvalues --- 0.36347 0.41317 0.41928 0.42353 0.42422 Eigenvalues --- 0.42918 0.44125 0.44881 0.45639 0.46263 Eigenvalues --- 0.46642 0.46926 0.47318 0.47487 0.47608 Eigenvalues --- 0.47834 0.48759 0.49223 0.50160 0.52009 Eigenvalues --- 0.53120 0.54361 0.55870 0.56822 0.61272 Eigenvalues --- 0.63999 0.66785 1.26296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.25464592D-13. 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=T Rises=F RFO-DIIS coefs: 0.46175 0.53825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.487015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717537 2.571036 2 9 0 -3.569023 -1.119697 1.742117 3 9 0 -7.011744 -1.113247 -1.426513 4 8 0 -0.871375 0.273068 -1.265550 5 7 0 -2.120333 2.042581 0.712817 6 7 0 1.547398 -1.021879 0.237516 7 7 0 -1.811954 2.737053 -0.404600 8 7 0 -3.473019 3.764847 0.721308 9 7 0 8.646055 0.961554 -1.665547 10 6 0 -1.558781 -0.215587 -0.141353 11 6 0 -0.888444 -1.567464 0.262998 12 6 0 -1.430077 0.804263 1.015051 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806240 -2.524837 -0.929118 15 6 0 0.476069 -1.387610 0.873746 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518170 -0.259375 -1.770198 18 6 0 2.649625 -0.972637 1.061988 19 6 0 -5.304878 -1.123492 0.181522 20 6 0 -4.850656 -0.472853 -2.110421 21 6 0 -3.111918 2.667144 1.367505 22 6 0 2.402368 -1.318555 2.368227 23 6 0 -5.723343 -0.901798 -1.122335 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653398 3.757818 -0.355661 26 6 0 5.123526 -0.588474 1.258135 27 6 0 4.012538 -0.142323 -0.838910 28 6 0 6.332667 -0.196595 0.707984 29 6 0 5.216841 0.251278 -1.400583 30 6 0 6.386795 0.227269 -0.628475 31 6 0 7.632067 0.631920 -1.200413 32 1 0 -1.531291 -2.011218 1.029344 33 1 0 -0.370855 1.027312 1.166615 34 1 0 -1.849759 0.411552 1.941050 35 1 0 -0.150371 -2.115433 -1.698758 36 1 0 -1.797038 -2.688995 -1.360405 37 1 0 -0.407148 -3.490118 -0.606778 38 1 0 -1.063172 1.229316 -1.327840 39 1 0 -2.812913 0.067722 -2.525796 40 1 0 -5.990691 -1.460195 0.949699 41 1 0 -5.210849 -0.312622 -3.120348 42 1 0 -3.526581 2.297228 2.294927 43 1 0 3.085495 -1.356980 3.204658 44 1 0 -2.666594 4.519255 -1.123486 45 1 0 5.103903 -0.920183 2.290953 46 1 0 3.102748 -0.125572 -1.428285 47 1 0 7.237929 -0.218750 1.305241 48 1 0 5.258015 0.578650 -2.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803028 7 N 5.937857 4.750811 6.550339 2.774373 1.351300 8 N 7.162860 4.990996 6.397774 4.786301 2.189984 9 N 9.353281 12.851144 15.796474 9.550679 11.078824 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653845 19 C 6.535789 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965185 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143441 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137370 5.196569 6.605744 25 C 7.079821 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722204 12.439755 6.561255 7.726145 27 C 4.975674 8.068273 11.082544 4.920079 6.692816 28 C 6.079267 9.998251 13.545097 7.484226 8.744550 29 C 6.293515 9.431201 12.304508 6.089752 7.842790 30 C 6.767551 10.322419 13.489059 7.286219 8.801458 31 C 8.192396 11.712859 14.749167 8.511259 10.037914 32 H 2.768475 2.335639 6.072311 3.304541 4.108582 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939519 2.532281 5.194759 36 H 4.783736 3.902342 5.447983 3.104781 5.175962 37 H 3.818124 4.597136 7.066978 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461615 6.134070 4.881018 2.132005 43 H 2.447238 6.817473 11.111318 6.188427 6.698278 44 H 8.013479 6.389354 7.120199 4.612277 3.131186 45 H 4.435788 8.692564 12.674610 7.055246 7.966057 46 H 4.905847 7.453339 10.162601 3.997380 6.046964 47 H 6.778647 10.853238 14.536705 8.521247 9.645810 48 H 7.116989 9.911689 12.426773 6.247259 8.153898 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682337 12.665997 0.000000 10 C 3.231408 2.975144 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425792 4.413724 11.829574 1.535099 14 C 3.026471 5.382756 7.028210 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928537 2.577940 17 C 5.502028 3.708721 4.733286 12.225792 2.548383 18 C 1.377346 5.984845 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226300 3.868046 20 C 6.837348 4.737830 5.279647 13.580008 3.844457 21 C 6.049379 2.198897 1.323978 12.262070 3.605417 22 C 2.314934 6.472792 7.941882 7.775208 4.817181 23 C 7.397789 5.390300 5.499140 14.499887 4.333218 24 C 2.453921 6.697909 8.592400 5.395663 5.551379 25 C 6.390934 1.323776 1.353400 11.713775 4.126992 26 C 3.744088 7.869224 9.650915 4.833086 6.837458 27 C 2.830058 6.511846 8.586841 4.834392 5.615296 28 C 4.878651 8.728057 10.575665 3.510944 7.937045 29 C 4.215343 7.521637 9.610477 3.512008 6.907437 30 C 5.072482 8.577215 10.561833 2.592093 7.972803 31 C 6.467294 9.708472 11.697486 1.163263 9.290401 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956704 2.732892 4.161228 9.451461 2.160266 34 H 4.061702 3.303249 3.920119 11.111802 2.194169 35 H 2.797756 5.289832 7.174566 9.319123 2.831702 36 H 4.064219 5.509608 6.985307 11.066969 2.767779 37 H 3.259645 6.386863 7.987359 10.143907 3.502204 38 H 3.785933 1.919979 4.054046 9.718787 1.934199 39 H 5.275930 3.553410 4.964691 11.525923 2.708999 40 H 7.584333 6.075596 5.804472 15.064485 4.730885 41 H 7.579723 5.313030 5.865503 13.991203 4.713961 42 H 6.402707 3.228132 2.152452 12.870215 4.015213 43 H 3.358863 7.332998 8.684138 7.746891 5.836768 44 H 7.093251 2.103200 2.150051 11.871271 4.960903 45 H 4.108001 8.274688 9.898327 5.633974 7.127687 46 H 2.448954 5.779000 7.937053 5.653882 4.836749 47 H 5.845271 9.672679 11.442659 3.493067 8.914861 48 H 4.844355 7.665634 9.815256 3.495149 7.235751 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570820 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704366 8.343393 6.610272 4.731302 27 C 5.221576 5.827115 7.066215 5.376349 4.121958 28 C 7.363541 7.833020 9.447714 7.685363 5.978773 29 C 6.584059 7.093843 8.336224 6.648804 5.507580 30 C 7.546183 8.008595 9.450228 7.707413 6.308817 31 C 8.920648 9.330619 10.749541 9.013530 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359229 6.877102 8.609986 6.919072 4.862490 46 H 4.568271 5.232684 6.222539 4.613656 3.713694 47 H 8.303206 8.732989 10.430751 8.661354 6.875694 48 H 7.046912 7.528477 8.586654 6.976512 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309842 6.821783 4.537020 4.997876 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174084 25 C 4.907324 4.345870 7.246308 5.580868 5.079931 26 C 9.131704 9.162861 2.511223 10.497473 10.528287 27 C 8.122981 7.588977 2.482009 9.424342 8.960034 28 C 10.328026 10.157969 3.780524 11.686263 11.536309 29 C 9.444114 8.757729 3.762024 10.728449 10.118436 30 C 10.474151 9.982419 4.273626 11.797282 11.356348 31 C 11.819738 11.200306 5.702437 13.128433 12.564513 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624091 5.471833 5.749615 34 H 2.893107 4.123966 4.788861 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575692 4.996019 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802242 7.096314 4.396606 5.369693 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896807 7.949802 6.364289 5.537626 45 H 9.253812 9.553521 2.745285 10.622323 10.893366 46 H 7.362250 6.631091 2.669138 8.618323 7.990153 47 H 11.258332 11.187209 4.656184 12.625502 12.564442 48 H 9.784761 8.841066 4.629541 11.014234 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810699 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934568 0.000000 26 C 8.856271 3.028204 11.109427 1.403498 9.054012 27 C 7.969897 3.776493 9.769571 1.403040 7.738174 28 C 9.891216 4.411627 12.214530 2.425657 9.875125 29 C 9.103129 4.958786 11.004301 2.426308 8.679191 30 C 10.008120 5.219718 12.172679 2.803571 9.708980 31 C 11.232522 6.624900 13.443413 4.232401 10.783118 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648772 3.870787 34 H 2.647582 4.610459 5.110173 6.051161 4.137416 35 H 6.406697 4.867428 5.732642 4.897980 6.524118 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632463 5.935245 5.357778 7.592185 38 H 3.678260 5.671201 5.128457 5.624173 3.141222 39 H 4.690863 7.285079 3.373465 7.429855 4.283893 40 H 5.049439 8.513267 2.162547 9.985748 6.330020 41 H 5.781466 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944904 5.170803 8.200665 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483304 6.223466 8.496765 1.081442 45 H 9.012291 2.731842 11.352538 2.165178 9.437371 46 H 7.364630 4.040698 8.865439 2.146876 7.025984 47 H 10.744840 5.071702 13.204327 3.408799 10.789348 48 H 9.427067 5.900527 11.158073 3.409678 8.775954 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520686 8.393764 33 H 5.727770 4.960273 6.829751 6.197990 7.037631 34 H 7.077650 6.511642 8.297131 7.818506 8.630020 35 H 6.236089 4.686397 7.176638 5.873432 7.026258 36 H 7.691758 6.364642 8.751136 7.605348 8.718683 37 H 6.518112 5.549346 7.615839 6.801281 7.744488 38 H 6.947435 5.280462 7.802322 6.356132 7.549517 39 H 8.816790 7.033953 9.704063 8.110287 9.394675 40 H 11.152616 10.246976 12.390330 11.578504 12.591280 41 H 11.227044 9.502886 12.162334 10.583587 11.874606 42 H 9.177502 8.521189 10.292828 9.710311 10.540684 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614935 8.149975 10.323769 8.968888 10.031452 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354993 3.255476 0.000000 34 H 9.991115 2.608150 1.779345 0.000000 35 H 8.268170 3.059467 4.258617 4.745711 0.000000 36 H 9.998104 2.498180 4.714951 4.529434 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313185 4.529720 4.582422 3.541085 40 H 13.949174 4.494021 6.149578 4.651186 6.446161 41 H 13.019939 5.800373 6.602955 6.118750 5.556931 42 H 11.811268 4.913816 3.583906 2.548084 6.842505 43 H 6.635638 5.145359 4.667421 5.392693 5.923644 44 H 11.008165 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841623 5.918601 7.088679 6.704760 46 H 4.597874 5.574039 4.486486 6.014004 3.823021 47 H 2.675311 8.954791 7.711386 9.131682 8.198073 48 H 2.675982 8.049681 6.697047 8.348059 6.086823 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509242 5.359047 4.690385 43 H 6.815657 5.592483 6.666626 8.346202 9.352681 44 H 7.264373 8.337994 3.665573 4.669478 7.148534 45 H 8.005254 6.735955 7.466513 9.319496 11.188413 46 H 5.530248 4.930965 4.381859 6.019712 9.493506 47 H 9.738501 8.532577 8.828266 10.760034 13.291501 48 H 7.848824 7.210268 6.450157 8.087604 11.922257 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663851 9.210700 2.258234 10.080997 0.000000 46 H 8.486104 7.979991 4.793832 7.413003 4.297529 47 H 13.212370 11.098842 4.705960 11.244864 2.453101 48 H 10.529124 10.123541 6.345221 8.946811 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685729307 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 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 0.000000596 -0.000002854 -0.000001997 2 9 0.000000392 -0.000002051 -0.000000406 3 9 -0.000000294 0.000001368 0.000000271 4 8 -0.000000291 0.000001407 0.000000576 5 7 0.000000065 -0.000000678 0.000002619 6 7 0.000000068 -0.000000230 -0.000001385 7 7 -0.000000293 0.000000267 0.000003737 8 7 -0.000000169 -0.000000723 0.000005097 9 7 -0.000000390 0.000002047 -0.000000561 10 6 -0.000000076 0.000000100 0.000000231 11 6 0.000000072 -0.000000307 -0.000001467 12 6 0.000000134 -0.000001087 0.000001314 13 6 -0.000000124 0.000000395 0.000000151 14 6 -0.000000116 0.000000982 -0.000002538 15 6 0.000000180 -0.000001020 -0.000001500 16 6 0.000000173 -0.000000620 -0.000000207 17 6 -0.000000277 0.000001834 0.000000631 18 6 0.000000273 -0.000001132 -0.000001465 19 6 0.000000080 -0.000000372 -0.000000038 20 6 -0.000000391 0.000002197 0.000000529 21 6 0.000000448 -0.000001958 0.000003737 22 6 0.000000504 -0.000002601 -0.000001838 23 6 -0.000000198 0.000001070 0.000000261 24 6 0.000000130 -0.000000468 -0.000001335 25 6 0.000000100 0.000000177 0.000004563 26 6 0.000000248 -0.000001288 -0.000001584 27 6 -0.000000175 0.000001002 -0.000000851 28 6 0.000000143 -0.000000665 -0.000001306 29 6 -0.000000366 0.000001666 -0.000000730 30 6 -0.000000189 0.000000826 -0.000000903 31 6 -0.000000090 0.000001564 -0.000000821 32 1 0.000000275 -0.000001205 -0.000001836 33 1 0.000000166 -0.000001344 0.000001311 34 1 0.000000413 -0.000002222 0.000000903 35 1 -0.000000283 0.000001853 -0.000002219 36 1 -0.000000191 0.000001439 -0.000002519 37 1 -0.000000026 0.000000635 -0.000003691 38 1 -0.000000265 0.000001381 0.000001660 39 1 -0.000000533 0.000002690 0.000000740 40 1 0.000000222 -0.000001236 -0.000000314 41 1 -0.000000628 0.000003298 0.000000792 42 1 0.000000376 -0.000002630 0.000003367 43 1 0.000000680 -0.000003494 -0.000002039 44 1 -0.000000379 0.000001213 0.000005624 45 1 0.000000489 -0.000002416 -0.000001957 46 1 -0.000000277 0.000001635 -0.000000672 47 1 0.000000285 -0.000001263 -0.000001604 48 1 -0.000000490 0.000002816 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000037 Search for a local minimum. Step number 73 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 73 DE= -4.09D-11 DEPred=-1.49D-12 R= 2.75D+01 Trust test= 2.75D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00227 0.00255 0.00331 0.00514 Eigenvalues --- 0.00599 0.00976 0.01304 0.01472 0.01496 Eigenvalues --- 0.01802 0.01918 0.01961 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02160 0.02165 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02295 0.02471 Eigenvalues --- 0.02507 0.02694 0.02912 0.03885 0.04767 Eigenvalues --- 0.04886 0.04957 0.05313 0.05596 0.05618 Eigenvalues --- 0.05692 0.05889 0.06198 0.06717 0.06992 Eigenvalues --- 0.07504 0.08194 0.08597 0.09335 0.12430 Eigenvalues --- 0.14540 0.15218 0.15601 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16012 Eigenvalues --- 0.16028 0.16099 0.16133 0.16949 0.17336 Eigenvalues --- 0.17978 0.18770 0.20050 0.21807 0.21980 Eigenvalues --- 0.22643 0.22724 0.23363 0.23756 0.24120 Eigenvalues --- 0.24153 0.24622 0.24765 0.24929 0.25022 Eigenvalues --- 0.25114 0.25747 0.25865 0.26325 0.26947 Eigenvalues --- 0.27275 0.28303 0.29116 0.29514 0.31016 Eigenvalues --- 0.32260 0.32861 0.33695 0.34439 0.34492 Eigenvalues --- 0.34511 0.34549 0.34817 0.34997 0.35336 Eigenvalues --- 0.35396 0.35417 0.35461 0.35479 0.35546 Eigenvalues --- 0.35572 0.35620 0.35690 0.36023 0.36071 Eigenvalues --- 0.36294 0.41276 0.41900 0.42343 0.42463 Eigenvalues --- 0.42932 0.44071 0.44953 0.45645 0.46278 Eigenvalues --- 0.46628 0.46715 0.47323 0.47479 0.47591 Eigenvalues --- 0.47834 0.48774 0.49068 0.50133 0.52109 Eigenvalues --- 0.53120 0.54311 0.55922 0.56799 0.61065 Eigenvalues --- 0.63975 0.66764 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.15582737D-12. 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=T Rises=F RFO-DIIS coefs: 0.56362 0.43638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.637624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717554 2.571031 2 9 0 -3.569020 -1.119693 1.742120 3 9 0 -7.011749 -1.113241 -1.426501 4 8 0 -0.871376 0.273059 -1.265556 5 7 0 -2.120324 2.042580 0.712811 6 7 0 1.547395 -1.021882 0.237515 7 7 0 -1.811948 2.737048 -0.404610 8 7 0 -3.473002 3.764853 0.721304 9 7 0 8.646048 0.961577 -1.665537 10 6 0 -1.558781 -0.215591 -0.141357 11 6 0 -0.888446 -1.567469 0.262995 12 6 0 -1.430072 0.804261 1.015045 13 6 0 -3.037044 -0.461441 -0.474262 14 6 0 -0.806244 -2.524842 -0.929120 15 6 0 0.476068 -1.387617 0.873743 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518174 -0.259378 -1.770197 18 6 0 2.649623 -0.972644 1.061987 19 6 0 -5.304879 -1.123486 0.181529 20 6 0 -4.850661 -0.472853 -2.110416 21 6 0 -3.111902 2.667150 1.367503 22 6 0 2.402366 -1.318570 2.368224 23 6 0 -5.723346 -0.901794 -1.122327 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653386 3.757817 -0.355669 26 6 0 5.123522 -0.588473 1.258137 27 6 0 4.012535 -0.142319 -0.838907 28 6 0 6.332663 -0.196589 0.707989 29 6 0 5.216837 0.251288 -1.400578 30 6 0 6.386790 0.227280 -0.628469 31 6 0 7.632061 0.631937 -1.200405 32 1 0 -1.531294 -2.011222 1.029341 33 1 0 -0.370848 1.027307 1.166606 34 1 0 -1.849752 0.411553 1.941046 35 1 0 -0.150373 -2.115440 -1.698760 36 1 0 -1.797041 -2.688998 -1.360408 37 1 0 -0.407154 -3.490125 -0.606780 38 1 0 -1.063171 1.229308 -1.327848 39 1 0 -2.812918 0.067715 -2.525797 40 1 0 -5.990691 -1.460186 0.949709 41 1 0 -5.210857 -0.312624 -3.120342 42 1 0 -3.526562 2.297238 2.294927 43 1 0 3.085493 -1.356999 3.204655 44 1 0 -2.666582 4.519252 -1.123496 45 1 0 5.103900 -0.920185 2.290954 46 1 0 3.102745 -0.125568 -1.428282 47 1 0 7.237924 -0.218742 1.305246 48 1 0 5.258010 0.578663 -2.434070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081999 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128346 4.803020 7 N 5.937865 4.750810 6.550337 2.774372 1.351299 8 N 7.162867 4.990999 6.397781 4.786302 2.189984 9 N 9.353281 12.851136 15.796475 9.550676 11.078804 10 C 3.865292 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678395 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383440 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024905 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257453 9.977697 4.400757 5.653839 19 C 6.535787 2.334237 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663985 21 C 5.965190 3.832685 6.107915 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143445 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137370 5.196569 6.605733 25 C 7.079829 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722197 12.439754 6.561255 7.726133 27 C 4.975674 8.068268 11.082545 4.920077 6.692801 28 C 6.079267 9.998243 13.545096 7.484225 8.744535 29 C 6.293515 9.431194 12.304509 6.089749 7.842773 30 C 6.767551 10.322412 13.489059 7.286217 8.801440 31 C 8.192396 11.712851 14.749168 8.511256 10.037895 32 H 2.768475 2.335639 6.072308 3.304540 4.108584 33 H 3.280480 3.894757 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951597 6.939525 2.532280 5.194758 36 H 4.783733 3.902347 5.447987 3.104777 5.175962 37 H 3.818118 4.597138 7.066979 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458153 42 H 5.871826 3.461620 6.134079 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188432 6.698280 44 H 8.013487 6.389354 7.120201 4.612276 3.131186 45 H 4.435788 8.692558 12.674608 7.055247 7.966048 46 H 4.905846 7.453334 10.162602 3.997377 6.046950 47 H 6.778647 10.853231 14.536704 8.521247 9.645796 48 H 7.116989 9.911682 12.426775 6.247255 8.153878 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612266 10.682318 12.665968 0.000000 10 C 3.231405 2.975142 4.500263 10.384960 0.000000 11 C 2.496324 4.452798 5.943369 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427774 1.547233 13 C 4.673093 3.425791 4.413728 11.829571 1.535099 14 C 3.026474 5.382754 7.028212 10.101646 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522447 4.315645 4.695328 12.928532 2.577940 17 C 5.502028 3.708720 4.733292 12.225792 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442052 19 C 6.853256 5.239069 5.248141 14.226297 3.868046 20 C 6.837349 4.737828 5.279653 13.580010 3.844457 21 C 6.049370 2.198897 1.323978 12.262043 3.605418 22 C 2.314934 6.472795 7.941881 7.775208 4.817182 23 C 7.397789 5.390299 5.499147 14.499887 4.333218 24 C 2.453921 6.697900 8.592385 5.395663 5.551376 25 C 6.390927 1.323776 1.353400 11.713749 4.126992 26 C 3.744088 7.869216 9.650899 4.833086 6.837456 27 C 2.830058 6.511833 8.586822 4.834392 5.615292 28 C 4.878651 8.728045 10.575644 3.510944 7.937042 29 C 4.215343 7.521620 9.610454 3.512008 6.907432 30 C 5.072482 8.577199 10.561809 2.592093 7.972798 31 C 6.467294 9.708454 11.697459 1.163263 9.290396 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956694 2.732893 4.161227 9.451443 2.160266 34 H 4.061694 3.303249 3.920119 11.111786 2.194168 35 H 2.797758 5.289829 7.174567 9.319129 2.831703 36 H 4.064221 5.509605 6.985310 11.066974 2.767778 37 H 3.259651 6.386861 7.987361 10.143919 3.502204 38 H 3.785931 1.919978 4.054047 9.718778 1.934199 39 H 5.275931 3.553409 4.964696 11.525925 2.708999 40 H 7.584331 6.075594 5.804478 15.064481 4.730885 41 H 7.579724 5.313029 5.865509 13.991206 4.713961 42 H 6.402698 3.228132 2.152452 12.870186 4.015215 43 H 3.358864 7.333003 8.684138 7.746892 5.836770 44 H 7.093245 2.103200 2.150051 11.871245 4.960903 45 H 4.108001 8.274682 9.898314 5.633974 7.127686 46 H 2.448953 5.778986 7.937036 5.653883 4.836745 47 H 5.845272 9.672667 11.442637 3.493067 8.914858 48 H 4.844355 7.665614 9.815231 3.495149 7.235746 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821709 4.490065 17 C 3.572176 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450112 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173818 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570811 7.049672 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171912 6.704356 8.343391 6.610276 4.731303 27 C 5.221576 5.827102 7.066213 5.376354 4.121958 28 C 7.363541 7.833009 9.447712 7.685368 5.978773 29 C 6.584059 7.093829 8.336222 6.648810 5.507580 30 C 7.546184 8.008581 9.450226 7.707419 6.308817 31 C 8.920648 9.330604 10.749538 9.013536 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630705 5.713422 3.427732 5.394069 7.032029 42 H 5.101408 2.874430 3.939333 6.406799 5.623074 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359229 6.877095 8.609984 6.919075 4.862490 46 H 4.568271 5.232672 6.222537 4.613661 3.713694 47 H 8.303206 8.732978 10.430749 8.661358 6.875694 48 H 7.046912 7.528461 8.586652 6.976517 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309847 6.821774 4.537026 4.997882 22 C 6.661478 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805587 1.470261 9.271654 9.174085 25 C 4.907326 4.345872 7.246303 5.580870 5.079933 26 C 9.131700 9.162861 2.511223 10.497470 10.528288 27 C 8.122978 7.588978 2.482009 9.424340 8.960035 28 C 10.328021 10.157969 3.780524 11.686260 11.536310 29 C 9.444110 8.757729 3.762024 10.728447 10.118437 30 C 10.474147 9.982419 4.273626 11.797279 11.356349 31 C 11.819734 11.200306 5.702437 13.128430 12.564515 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624084 5.471832 5.749616 34 H 2.893106 4.123966 4.788853 4.170149 5.118786 35 H 4.556738 3.846057 4.094836 5.575697 4.996024 36 H 3.357628 3.005541 5.346652 4.139242 3.846869 37 H 4.534873 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706035 4.802248 7.096303 4.396614 5.369701 43 H 7.580030 8.340404 2.220076 8.921444 9.592405 44 H 5.794191 4.896808 7.949798 6.364290 5.537628 45 H 9.253809 9.553521 2.745285 10.622320 10.893367 46 H 7.362247 6.631092 2.669138 8.618322 7.990155 47 H 11.258328 11.187209 4.656185 12.625499 12.564442 48 H 9.784758 8.841066 4.629541 11.014232 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075062 8.853522 0.000000 24 C 7.810684 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632441 7.934556 0.000000 26 C 8.856255 3.028204 11.109426 1.403498 9.053999 27 C 7.969879 3.776493 9.769571 1.403040 7.738158 28 C 9.891196 4.411627 12.214529 2.425657 9.875108 29 C 9.103107 4.958787 11.004301 2.426308 8.679170 30 C 10.008098 5.219718 12.172679 2.803571 9.708959 31 C 11.232497 6.624900 13.443412 4.232401 10.783094 32 H 4.949732 4.212607 4.840848 5.688375 6.038141 33 H 3.200441 3.825930 6.132690 4.648759 3.870787 34 H 2.647582 4.610457 5.110172 6.051150 4.137416 35 H 6.406699 4.867426 5.732647 4.897983 6.524118 36 H 6.152941 5.780640 4.320492 6.397100 6.580596 37 H 7.008957 4.632462 5.935246 5.357785 7.592185 38 H 3.678261 5.671206 5.128457 5.624170 3.141222 39 H 4.690867 7.285082 3.373465 7.429857 4.283895 40 H 5.049444 8.513264 2.162546 9.985744 6.330021 41 H 5.781472 9.439144 2.145188 9.847410 5.545499 42 H 1.081154 6.944899 5.170812 8.200649 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471835 44 H 3.135868 8.483308 6.223467 8.496755 1.081442 45 H 9.012277 2.731842 11.352536 2.165178 9.437362 46 H 7.364613 4.040698 8.865440 2.146876 7.025967 47 H 10.744820 5.071702 13.204325 3.408799 10.789332 48 H 9.427044 5.900527 11.158074 3.409678 8.775931 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141432 8.077003 7.520687 8.393764 33 H 5.727759 4.960257 6.829737 6.197973 7.037614 34 H 7.077639 6.511630 8.297119 7.818492 8.630005 35 H 6.236092 4.686401 7.176642 5.873437 7.026263 36 H 7.691761 6.364646 8.751140 7.605353 8.718688 37 H 6.518119 5.549355 7.615847 6.801291 7.744498 38 H 6.947432 5.280456 7.802318 6.356124 7.549511 39 H 8.816792 7.033955 9.704065 8.110289 9.394677 40 H 11.152612 10.246973 12.390325 11.578501 12.591276 41 H 11.227046 9.502889 12.162336 10.583590 11.874609 42 H 9.177484 8.521170 10.292806 9.710288 10.540660 43 H 2.921151 4.322643 4.257229 5.323287 5.301070 44 H 9.614924 8.149960 10.323754 8.968868 10.031432 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354975 3.255477 0.000000 34 H 9.991099 2.608152 1.779345 0.000000 35 H 8.268176 3.059467 4.258614 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776222 37 H 9.053882 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313183 4.529720 4.582422 3.541088 40 H 13.949170 4.494019 6.149578 4.651186 6.446166 41 H 13.019942 5.800370 6.602956 6.118750 5.556936 42 H 11.811242 4.913821 3.583904 2.548084 6.842508 43 H 6.635638 5.145359 4.667424 5.392692 5.923642 44 H 11.008142 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841624 5.918593 7.088670 6.704762 46 H 4.597875 5.574039 4.486470 6.013992 3.823026 47 H 2.675311 8.954791 7.711373 9.131669 8.198076 48 H 2.675983 8.049681 6.697029 8.348045 6.086829 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943007 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509243 5.359052 4.690393 43 H 6.815656 5.592481 6.666632 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669480 7.148535 45 H 8.005256 6.735961 7.466512 9.319498 11.188409 46 H 5.530252 4.930973 4.381852 6.019715 9.493504 47 H 9.738505 8.532585 8.828262 10.760036 13.291496 48 H 7.848829 7.210279 6.450147 8.087606 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814443 4.166837 9.292448 0.000000 45 H 11.663852 9.210684 2.258234 10.080989 0.000000 46 H 8.486107 7.979974 4.793832 7.412987 4.297529 47 H 13.212373 11.098819 4.705960 11.244849 2.453101 48 H 10.529128 10.123518 6.345221 8.946788 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687446599 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2717 1526. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 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 0.000000540 -0.000002856 -0.000001922 2 9 0.000000379 -0.000002055 -0.000000426 3 9 -0.000000223 0.000001375 0.000000282 4 8 -0.000000228 0.000001333 0.000000566 5 7 0.000000150 -0.000000984 0.000002841 6 7 0.000000080 -0.000000260 -0.000001309 7 7 -0.000000084 0.000000462 0.000003376 8 7 0.000000158 -0.000001006 0.000004884 9 7 -0.000000353 0.000002053 -0.000000583 10 6 0.000000021 0.000000096 0.000000140 11 6 0.000000120 -0.000000364 -0.000001450 12 6 0.000000213 -0.000001254 0.000001252 13 6 -0.000000040 0.000000444 0.000000232 14 6 -0.000000119 0.000000980 -0.000002542 15 6 0.000000249 -0.000000950 -0.000001575 16 6 0.000000091 -0.000000668 -0.000000006 17 6 -0.000000415 0.000001856 0.000000419 18 6 0.000000233 -0.000001128 -0.000001544 19 6 0.000000044 -0.000000369 -0.000000100 20 6 -0.000000418 0.000002182 0.000000566 21 6 0.000000050 -0.000001422 0.000003652 22 6 0.000000518 -0.000002572 -0.000001869 23 6 -0.000000209 0.000001070 0.000000228 24 6 0.000000107 -0.000000473 -0.000001315 25 6 -0.000000312 0.000000347 0.000004951 26 6 0.000000272 -0.000001276 -0.000001601 27 6 -0.000000154 0.000001020 -0.000000871 28 6 0.000000145 -0.000000633 -0.000001428 29 6 -0.000000259 0.000001665 -0.000000647 30 6 -0.000000123 0.000000844 -0.000000949 31 6 -0.000000308 0.000001495 -0.000000713 32 1 0.000000251 -0.000001207 -0.000001811 33 1 0.000000243 -0.000001324 0.000001310 34 1 0.000000359 -0.000002233 0.000000949 35 1 -0.000000284 0.000001861 -0.000002216 36 1 -0.000000210 0.000001434 -0.000002524 37 1 -0.000000030 0.000000641 -0.000003689 38 1 -0.000000330 0.000001434 0.000001701 39 1 -0.000000493 0.000002714 0.000000741 40 1 0.000000241 -0.000001238 -0.000000309 41 1 -0.000000612 0.000003297 0.000000816 42 1 0.000000408 -0.000002681 0.000003367 43 1 0.000000690 -0.000003497 -0.000002022 44 1 -0.000000329 0.000001105 0.000005679 45 1 0.000000489 -0.000002430 -0.000001944 46 1 -0.000000282 0.000001642 -0.000000665 47 1 0.000000269 -0.000001281 -0.000001603 48 1 -0.000000506 0.000002811 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005679 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000025 Search for a local minimum. Step number 74 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 74 DE= 3.50D-11 DEPred=-1.64D-12 R=-2.14D+01 Trust test=-2.14D+01 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00221 0.00250 0.00335 0.00512 Eigenvalues --- 0.00598 0.00976 0.01312 0.01473 0.01493 Eigenvalues --- 0.01802 0.01907 0.01959 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02159 0.02162 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02296 0.02469 Eigenvalues --- 0.02506 0.02694 0.02908 0.03885 0.04789 Eigenvalues --- 0.04879 0.04949 0.05312 0.05597 0.05624 Eigenvalues --- 0.05692 0.05888 0.06189 0.06722 0.07003 Eigenvalues --- 0.07494 0.08170 0.08608 0.09337 0.12419 Eigenvalues --- 0.14598 0.15150 0.15660 0.15967 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16013 Eigenvalues --- 0.16030 0.16102 0.16131 0.16969 0.17399 Eigenvalues --- 0.17964 0.18734 0.20164 0.21845 0.21983 Eigenvalues --- 0.22636 0.22746 0.23379 0.23739 0.24148 Eigenvalues --- 0.24166 0.24635 0.24772 0.24935 0.25026 Eigenvalues --- 0.25107 0.25755 0.25867 0.26331 0.26968 Eigenvalues --- 0.27309 0.28328 0.29221 0.29518 0.30986 Eigenvalues --- 0.32273 0.32910 0.33835 0.34437 0.34489 Eigenvalues --- 0.34521 0.34549 0.34822 0.35022 0.35336 Eigenvalues --- 0.35397 0.35418 0.35463 0.35482 0.35541 Eigenvalues --- 0.35570 0.35621 0.35694 0.36029 0.36074 Eigenvalues --- 0.36329 0.41295 0.41917 0.42357 0.42517 Eigenvalues --- 0.42929 0.44208 0.44886 0.45649 0.46266 Eigenvalues --- 0.46644 0.46943 0.47329 0.47485 0.47602 Eigenvalues --- 0.47831 0.48779 0.49298 0.50185 0.52212 Eigenvalues --- 0.53160 0.54391 0.55907 0.56851 0.61215 Eigenvalues --- 0.64006 0.66756 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.64326898D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.05911995D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11273 -0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00000 -0.00000 -0.98394 D11 1.10237 -0.00000 0.00000 -0.00000 -0.00000 1.10237 D12 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D13 2.12292 -0.00000 0.00000 -0.00001 -0.00001 2.12291 D14 -2.07396 -0.00000 0.00000 -0.00001 -0.00001 -2.07397 D15 -0.01506 -0.00000 0.00000 -0.00001 -0.00001 -0.01506 D16 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D18 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D19 0.03452 -0.00000 0.00000 0.00000 0.00000 0.03453 D20 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 0.00000 0.00000 0.00000 0.00000 -3.11951 D22 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D23 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D24 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D25 -3.14070 0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00001 -0.00001 -0.91888 D31 1.25047 -0.00000 0.00000 -0.00001 -0.00001 1.25047 D32 -2.98444 -0.00000 0.00000 -0.00001 -0.00001 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00001 -0.00001 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00001 -0.00001 -0.81974 D35 1.22853 -0.00000 0.00000 -0.00001 -0.00001 1.22853 D36 1.17731 0.00000 0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 0.00000 0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 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-2.16755 -0.00000 0.00000 -0.00001 -0.00001 -2.16756 D66 0.94280 -0.00000 0.00000 -0.00001 -0.00001 0.94279 D67 -0.10384 -0.00000 0.00000 -0.00001 -0.00001 -0.10385 D68 3.00652 -0.00000 0.00000 -0.00001 -0.00001 3.00651 D69 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D72 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13852 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05956 0.00000 0.00000 0.00001 0.00001 -3.05955 D90 0.08259 -0.00000 0.00000 0.00001 0.00001 0.08260 D91 0.08557 -0.00000 0.00000 0.00001 0.00001 0.08558 D92 -3.05546 -0.00000 0.00000 0.00000 0.00000 -3.05545 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01056 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.707258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717529 2.571039 2 9 0 -3.569025 -1.119700 1.742115 3 9 0 -7.011741 -1.113251 -1.426519 4 8 0 -0.871374 0.273072 -1.265546 5 7 0 -2.120338 2.042581 0.712821 6 7 0 1.547399 -1.021878 0.237517 7 7 0 -1.811957 2.737056 -0.404594 8 7 0 -3.473028 3.764844 0.721309 9 7 0 8.646058 0.961542 -1.665553 10 6 0 -1.558781 -0.215585 -0.141351 11 6 0 -0.888443 -1.567461 0.263000 12 6 0 -1.430081 0.804264 1.015055 13 6 0 -3.037042 -0.461439 -0.474263 14 6 0 -0.806238 -2.524834 -0.929116 15 6 0 0.476070 -1.387606 0.873747 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518168 -0.259373 -1.770198 18 6 0 2.649626 -0.972634 1.061988 19 6 0 -5.304877 -1.123495 0.181518 20 6 0 -4.850653 -0.472852 -2.110423 21 6 0 -3.111926 2.667141 1.367506 22 6 0 2.402369 -1.318548 2.368228 23 6 0 -5.723341 -0.901800 -1.122340 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653403 3.757818 -0.355657 26 6 0 5.123527 -0.588474 1.258134 27 6 0 4.012540 -0.142325 -0.838912 28 6 0 6.332669 -0.196599 0.707982 29 6 0 5.216843 0.251273 -1.400586 30 6 0 6.386797 0.227263 -0.628478 31 6 0 7.632069 0.631911 -1.200418 32 1 0 -1.531289 -2.011216 1.029346 33 1 0 -0.370858 1.027315 1.166620 34 1 0 -1.849763 0.411552 1.941052 35 1 0 -0.150371 -2.115429 -1.698757 36 1 0 -1.797036 -2.688994 -1.360402 37 1 0 -0.407144 -3.490115 -0.606777 38 1 0 -1.063172 1.229320 -1.327835 39 1 0 -2.812911 0.067726 -2.525795 40 1 0 -5.990691 -1.460201 0.949693 41 1 0 -5.210845 -0.312620 -3.120351 42 1 0 -3.526591 2.297222 2.294926 43 1 0 3.085495 -1.356970 3.204660 44 1 0 -2.666598 4.519257 -1.123481 45 1 0 5.103905 -0.920182 2.290952 46 1 0 3.102749 -0.125573 -1.428286 47 1 0 7.237932 -0.218754 1.305238 48 1 0 5.258017 0.578643 -2.434079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081988 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128347 4.803032 7 N 5.937852 4.750812 6.550340 2.774374 1.351300 8 N 7.162857 4.990995 6.397771 4.786300 2.189984 9 N 9.353281 12.851148 15.796473 9.550680 11.078835 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091805 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653848 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832681 6.107905 4.205307 1.342362 22 C 1.712523 6.007420 10.152228 5.143438 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636244 11.137370 5.196568 6.605750 25 C 7.079817 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722207 12.439755 6.561255 7.726151 27 C 4.975674 8.068276 11.082543 4.920080 6.692823 28 C 6.079267 9.998254 13.545097 7.484226 8.744557 29 C 6.293515 9.431204 12.304507 6.089754 7.842799 30 C 6.767551 10.322423 13.489058 7.286220 8.801466 31 C 8.192396 11.712863 14.749166 8.511260 10.037924 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280466 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951592 6.939516 2.532282 5.194759 36 H 4.783737 3.902338 5.447980 3.104784 5.175962 37 H 3.818126 4.597134 7.066977 3.848514 5.940294 38 H 5.212526 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937100 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461612 6.134065 4.881017 2.132005 43 H 2.447238 6.817475 11.111319 6.188424 6.698277 44 H 8.013475 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692568 12.674610 7.055245 7.966062 46 H 4.905847 7.453341 10.162599 3.997381 6.046972 47 H 6.778647 10.853242 14.536705 8.521247 9.645818 48 H 7.116990 9.911692 12.426771 6.247261 8.153908 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953520 2.254588 0.000000 9 N 7.612266 10.682347 12.666012 0.000000 10 C 3.231409 2.975144 4.500260 10.384968 0.000000 11 C 2.496324 4.452800 5.943367 10.050964 1.562185 12 C 3.578371 2.428357 3.609010 10.427797 1.547233 13 C 4.673095 3.425793 4.413722 11.829576 1.535099 14 C 3.026470 5.382757 7.028209 10.101636 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695322 12.928539 2.577940 17 C 5.502027 3.708722 4.733283 12.225791 2.548383 18 C 1.377346 5.984846 7.748978 6.865691 4.442054 19 C 6.853258 5.239072 5.248133 14.226301 3.868046 20 C 6.837347 4.737830 5.279643 13.580007 3.844457 21 C 6.049384 2.198897 1.323978 12.262084 3.605416 22 C 2.314934 6.472790 7.941883 7.775208 4.817180 23 C 7.397789 5.390302 5.499137 14.499887 4.333218 24 C 2.453921 6.697913 8.592407 5.395663 5.551381 25 C 6.390938 1.323776 1.353400 11.713787 4.126991 26 C 3.744088 7.869228 9.650924 4.833086 6.837460 27 C 2.830059 6.511853 8.586850 4.834392 5.615298 28 C 4.878651 8.728063 10.575675 3.510944 7.937047 29 C 4.215343 7.521645 9.610489 3.512008 6.907439 30 C 5.072482 8.577223 10.561845 2.592093 7.972805 31 C 6.467294 9.708481 11.697500 1.163263 9.290404 32 H 3.329280 4.968002 6.101484 10.939751 2.143730 33 H 2.956710 2.732891 4.161229 9.451471 2.160266 34 H 4.061707 3.303249 3.920118 11.111811 2.194169 35 H 2.797755 5.289833 7.174565 9.319121 2.831702 36 H 4.064218 5.509610 6.985306 11.066966 2.767779 37 H 3.259642 6.386864 7.987358 10.143901 3.502204 38 H 3.785934 1.919979 4.054046 9.718791 1.934198 39 H 5.275929 3.553410 4.964688 11.525922 2.708999 40 H 7.584334 6.075597 5.804470 15.064487 4.730885 41 H 7.579722 5.313031 5.865499 13.991200 4.713961 42 H 6.402713 3.228132 2.152452 12.870230 4.015211 43 H 3.358863 7.332994 8.684137 7.746892 5.836767 44 H 7.093254 2.103200 2.150051 11.871283 4.960903 45 H 4.108001 8.274690 9.898335 5.633974 7.127688 46 H 2.448954 5.779007 7.937062 5.653883 4.836752 47 H 5.845271 9.672684 11.442670 3.493067 8.914863 48 H 4.844355 7.665643 9.815269 3.495149 7.235754 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821704 4.490068 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840972 5.828233 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436772 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570825 7.049674 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704371 8.343394 6.610270 4.731302 27 C 5.221575 5.827121 7.066216 5.376347 4.121958 28 C 7.363540 7.833027 9.447716 7.685361 5.978773 29 C 6.584058 7.093851 8.336225 6.648802 5.507580 30 C 7.546183 8.008602 9.450230 7.707411 6.308817 31 C 8.920648 9.330626 10.749542 9.013527 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829397 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616219 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101404 2.874430 3.939324 6.406792 5.623078 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288205 6.982572 45 H 6.359228 6.877107 8.609987 6.919070 4.862490 46 H 4.568271 5.232691 6.222540 4.613654 3.713694 47 H 8.303206 8.732995 10.430753 8.661351 6.875694 48 H 7.046911 7.528484 8.586655 6.976508 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774558 4.309839 6.821788 4.537017 4.997872 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805585 1.470261 9.271658 9.174083 25 C 4.907324 4.345868 7.246311 5.580868 5.079930 26 C 9.131706 9.162860 2.511223 10.497475 10.528287 27 C 8.122982 7.588976 2.482009 9.424343 8.960032 28 C 10.328028 10.157968 3.780524 11.686265 11.536309 29 C 9.444116 8.757728 3.762024 10.728450 10.118434 30 C 10.474153 9.982419 4.273626 11.797283 11.356347 31 C 11.819741 11.200305 5.702437 13.128434 12.564512 32 H 2.737831 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624095 5.471833 5.749615 34 H 2.893107 4.123966 4.788865 4.170149 5.118786 35 H 4.556731 3.846051 4.094835 5.575688 4.996016 36 H 3.357621 3.005543 5.346650 4.139234 3.846868 37 H 4.534870 4.633542 4.297247 5.496370 5.577598 38 H 4.024288 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706024 4.802237 7.096320 4.396601 5.369688 43 H 7.580034 8.340402 2.220076 8.921449 9.592404 44 H 5.794191 4.896807 7.949804 6.364290 5.537626 45 H 9.253815 9.553521 2.745284 10.622325 10.893366 46 H 7.362251 6.631090 2.669138 8.618323 7.990151 47 H 11.258335 11.187209 4.656184 12.625504 12.564441 48 H 9.784763 8.841065 4.629541 11.014234 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075052 8.853524 0.000000 24 C 7.810707 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632438 7.934573 0.000000 26 C 8.856280 3.028204 11.109427 1.403498 9.054017 27 C 7.969906 3.776493 9.769570 1.403040 7.738181 28 C 9.891226 4.411627 12.214530 2.425657 9.875132 29 C 9.103140 4.958786 11.004300 2.426308 8.679200 30 C 10.008132 5.219718 12.172679 2.803571 9.708989 31 C 11.232535 6.624900 13.443412 4.232401 10.783129 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200444 3.825927 6.132690 4.648778 3.870787 34 H 2.647582 4.610461 5.110173 6.051167 4.137415 35 H 6.406696 4.867429 5.732638 4.897979 6.524118 36 H 6.152935 5.780641 4.320486 6.397096 6.580597 37 H 7.008954 4.632464 5.935244 5.357774 7.592185 38 H 3.678259 5.671198 5.128457 5.624173 3.141222 39 H 4.690860 7.285078 3.373465 7.429853 4.283891 40 H 5.049436 8.513270 2.162547 9.985749 6.330020 41 H 5.781462 9.439143 2.145188 9.847406 5.545495 42 H 1.081154 6.944907 5.170798 8.200674 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471828 44 H 3.135867 8.483302 6.223466 8.496770 1.081442 45 H 9.012298 2.731843 11.352539 2.165178 9.437375 46 H 7.364638 4.040698 8.865438 2.146876 7.025991 47 H 10.744851 5.071702 13.204327 3.408799 10.789356 48 H 9.427079 5.900527 11.158072 3.409678 8.775965 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141431 8.077002 7.520686 8.393763 33 H 5.727777 4.960282 6.829758 6.197999 7.037639 34 H 7.077656 6.511649 8.297139 7.818514 8.630028 35 H 6.236088 4.686395 7.176636 5.873429 7.026256 36 H 7.691756 6.364640 8.751134 7.605346 8.718681 37 H 6.518108 5.549341 7.615834 6.801276 7.744483 38 H 6.947435 5.280464 7.802324 6.356135 7.549520 39 H 8.816789 7.033951 9.704062 8.110286 9.394673 40 H 11.152618 10.246977 12.390332 11.578505 12.591282 41 H 11.227042 9.502884 12.162332 10.583584 11.874604 42 H 9.177512 8.521199 10.292840 9.710322 10.540697 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614939 8.149982 10.323777 8.968898 10.031461 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355002 3.255475 0.000000 34 H 9.991123 2.608149 1.779345 0.000000 35 H 8.268167 3.059467 4.258619 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529433 1.776223 37 H 9.053865 2.475427 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460216 3.486851 39 H 10.543839 4.313187 4.529719 4.582422 3.541084 40 H 13.949176 4.494021 6.149578 4.651186 6.446158 41 H 13.019936 5.800374 6.602955 6.118750 5.556928 42 H 11.811283 4.913814 3.583907 2.548084 6.842503 43 H 6.635638 5.145360 4.667419 5.392694 5.923646 44 H 11.008176 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841623 5.918606 7.088684 6.704759 46 H 4.597874 5.574039 4.486495 6.014010 3.823018 47 H 2.675311 8.954790 7.711393 9.131689 8.198071 48 H 2.675982 8.049681 6.697057 8.348067 6.086820 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160640 4.704102 2.417849 0.000000 40 H 4.942997 6.141591 6.058144 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419901 7.186383 4.509241 5.359043 4.690380 43 H 6.815658 5.592484 6.666622 8.346200 9.352683 44 H 7.264375 8.337994 3.665573 4.669478 7.148535 45 H 8.005252 6.735952 7.466513 9.319494 11.188416 46 H 5.530246 4.930960 4.381862 6.019711 9.493506 47 H 9.738499 8.532572 8.828267 10.760033 13.291503 48 H 7.848822 7.210262 6.450161 8.087603 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.484545 7.609233 0.000000 44 H 5.814440 4.166836 9.292439 0.000000 45 H 11.663850 9.210709 2.258234 10.081000 0.000000 46 H 8.486102 7.979999 4.793831 7.413010 4.297529 47 H 13.212369 11.098854 4.705961 11.244871 2.453101 48 H 10.529121 10.123554 6.345220 8.946822 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684853286 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2528 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2717 1526. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 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 0.000000552 -0.000002878 -0.000001983 2 9 0.000000397 -0.000002041 -0.000000416 3 9 -0.000000224 0.000001380 0.000000297 4 8 -0.000000256 0.000001294 0.000000546 5 7 0.000000023 -0.000001049 0.000003050 6 7 0.000000150 -0.000000208 -0.000001358 7 7 -0.000000032 0.000000424 0.000003216 8 7 0.000000249 -0.000001100 0.000004949 9 7 -0.000000389 0.000002051 -0.000000563 10 6 0.000000009 0.000000034 0.000000210 11 6 0.000000043 -0.000000291 -0.000001477 12 6 0.000000218 -0.000001283 0.000001288 13 6 -0.000000052 0.000000443 0.000000183 14 6 -0.000000104 0.000000994 -0.000002542 15 6 0.000000204 -0.000001012 -0.000001484 16 6 0.000000043 -0.000000679 -0.000000075 17 6 -0.000000353 0.000001838 0.000000506 18 6 0.000000177 -0.000001132 -0.000001568 19 6 0.000000105 -0.000000351 -0.000000073 20 6 -0.000000436 0.000002180 0.000000569 21 6 0.000000069 -0.000001344 0.000003655 22 6 0.000000552 -0.000002598 -0.000001830 23 6 -0.000000235 0.000001075 0.000000235 24 6 0.000000132 -0.000000469 -0.000001321 25 6 -0.000000402 0.000000433 0.000004960 26 6 0.000000237 -0.000001298 -0.000001584 27 6 -0.000000188 0.000000999 -0.000000846 28 6 0.000000153 -0.000000675 -0.000001276 29 6 -0.000000387 0.000001671 -0.000000735 30 6 -0.000000200 0.000000836 -0.000000908 31 6 -0.000000062 0.000001566 -0.000000827 32 1 0.000000261 -0.000001198 -0.000001830 33 1 0.000000212 -0.000001296 0.000001311 34 1 0.000000381 -0.000002211 0.000000920 35 1 -0.000000282 0.000001857 -0.000002217 36 1 -0.000000203 0.000001444 -0.000002521 37 1 -0.000000031 0.000000639 -0.000003684 38 1 -0.000000297 0.000001473 0.000001667 39 1 -0.000000490 0.000002693 0.000000733 40 1 0.000000226 -0.000001229 -0.000000322 41 1 -0.000000618 0.000003298 0.000000790 42 1 0.000000454 -0.000002675 0.000003324 43 1 0.000000684 -0.000003498 -0.000002027 44 1 -0.000000313 0.000001115 0.000005627 45 1 0.000000492 -0.000002426 -0.000001960 46 1 -0.000000270 0.000001643 -0.000000665 47 1 0.000000294 -0.000001269 -0.000001604 48 1 -0.000000491 0.000002831 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000039 Search for a local minimum. Step number 75 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 75 DE= 4.64D-11 DEPred=-1.71D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00241 0.00281 0.00333 0.00513 Eigenvalues --- 0.00597 0.00975 0.01298 0.01472 0.01496 Eigenvalues --- 0.01803 0.01912 0.01963 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02160 0.02164 0.02173 Eigenvalues --- 0.02181 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02295 0.02469 Eigenvalues --- 0.02507 0.02698 0.02912 0.03882 0.04769 Eigenvalues --- 0.04880 0.04954 0.05312 0.05596 0.05615 Eigenvalues --- 0.05692 0.05891 0.06190 0.06714 0.06992 Eigenvalues --- 0.07495 0.08173 0.08595 0.09333 0.12394 Eigenvalues --- 0.14536 0.15041 0.15608 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16039 0.16102 0.16130 0.16949 0.17365 Eigenvalues --- 0.17985 0.18757 0.20120 0.21700 0.21981 Eigenvalues --- 0.22604 0.22715 0.23363 0.23738 0.24128 Eigenvalues --- 0.24146 0.24620 0.24771 0.24934 0.25025 Eigenvalues --- 0.25113 0.25756 0.25865 0.26287 0.26949 Eigenvalues --- 0.27302 0.28246 0.29191 0.29518 0.30930 Eigenvalues --- 0.32240 0.32865 0.33759 0.34438 0.34483 Eigenvalues --- 0.34524 0.34546 0.34821 0.34969 0.35308 Eigenvalues --- 0.35397 0.35414 0.35456 0.35478 0.35543 Eigenvalues --- 0.35571 0.35621 0.35677 0.36018 0.36061 Eigenvalues --- 0.36345 0.41279 0.41908 0.42347 0.42410 Eigenvalues --- 0.42930 0.44108 0.44870 0.45638 0.46262 Eigenvalues --- 0.46632 0.46906 0.47323 0.47488 0.47609 Eigenvalues --- 0.47829 0.48759 0.49338 0.50114 0.52211 Eigenvalues --- 0.53155 0.54450 0.55890 0.56833 0.61234 Eigenvalues --- 0.63977 0.66747 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.20241565D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.84677580D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.347835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717583 2.571022 2 9 0 -3.569014 -1.119683 1.742126 3 9 0 -7.011759 -1.113227 -1.426478 4 8 0 -0.871379 0.273046 -1.265569 5 7 0 -2.120309 2.042578 0.712800 6 7 0 1.547392 -1.021887 0.237512 7 7 0 -1.811938 2.737039 -0.404626 8 7 0 -3.472975 3.764860 0.721300 9 7 0 8.646040 0.961612 -1.665518 10 6 0 -1.558780 -0.215599 -0.141365 11 6 0 -0.888449 -1.567477 0.262988 12 6 0 -1.430060 0.804256 1.015034 13 6 0 -3.037045 -0.461443 -0.474262 14 6 0 -0.806249 -2.524851 -0.929128 15 6 0 0.476065 -1.387631 0.873737 16 6 0 -3.968785 -0.897408 0.469195 17 6 0 -3.518181 -0.259383 -1.770195 18 6 0 2.649619 -0.972654 1.061985 19 6 0 -5.304881 -1.123474 0.181544 20 6 0 -4.850671 -0.472854 -2.110407 21 6 0 -3.111876 2.667157 1.367499 22 6 0 2.402363 -1.318593 2.368218 23 6 0 -5.723354 -0.901785 -1.122312 24 6 0 3.944629 -0.566129 0.496871 25 6 0 -2.653370 3.757814 -0.355681 26 6 0 5.123515 -0.588466 1.258143 27 6 0 4.012531 -0.142318 -0.838904 28 6 0 6.332655 -0.196573 0.707999 29 6 0 5.216833 0.251299 -1.400571 30 6 0 6.386783 0.227298 -0.628458 31 6 0 7.632053 0.631965 -1.200390 32 1 0 -1.531298 -2.011229 1.029333 33 1 0 -0.370834 1.027298 1.166589 34 1 0 -1.849738 0.411552 1.941038 35 1 0 -0.150375 -2.115452 -1.698766 36 1 0 -1.797047 -2.689003 -1.360417 37 1 0 -0.407165 -3.490136 -0.606786 38 1 0 -1.063171 1.229295 -1.327863 39 1 0 -2.812927 0.067703 -2.525800 40 1 0 -5.990691 -1.460167 0.949728 41 1 0 -5.210871 -0.312627 -3.120332 42 1 0 -3.526529 2.297252 2.294929 43 1 0 3.085490 -1.357029 3.204649 44 1 0 -2.666568 4.519246 -1.123511 45 1 0 5.103892 -0.920179 2.290960 46 1 0 3.102743 -0.125572 -1.428282 47 1 0 7.237915 -0.218721 1.305259 48 1 0 5.258007 0.578676 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437671 0.000000 3 F 8.751014 4.678951 0.000000 4 O 4.616149 4.273542 6.296977 0.000000 5 N 5.082008 3.627416 6.201765 2.933430 0.000000 6 N 2.562442 5.333951 8.719878 3.128348 4.803007 7 N 5.937878 4.750807 6.550333 2.774371 1.351300 8 N 7.162875 4.990999 6.397787 4.786305 2.189984 9 N 9.353281 12.851123 15.796479 9.550672 11.078770 10 C 3.865297 2.899302 5.673820 1.405393 2.478765 11 C 2.834074 3.094156 6.368325 2.392552 3.840874 12 C 3.678403 2.967377 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419866 2.918842 14 C 3.914416 4.091817 6.383447 2.818806 5.028329 15 C 1.750525 4.145909 7.837971 3.024910 4.305042 16 C 5.229845 1.352618 3.591635 3.738087 3.481339 17 C 6.259747 3.616504 3.612793 2.746578 3.663105 18 C 2.538324 6.257444 9.977697 4.400761 5.653827 19 C 6.535781 2.334238 2.345053 4.868300 4.521903 20 C 7.404424 4.111331 2.355449 4.135805 4.663986 21 C 5.965197 3.832686 6.107921 4.205311 1.342362 22 C 1.712523 6.007404 10.152221 5.143453 5.873027 23 C 7.496818 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636224 11.137371 5.196570 6.605714 25 C 7.079841 5.387873 6.623383 4.018332 2.089938 26 C 4.704441 8.722184 12.439753 6.561256 7.726111 27 C 4.975674 8.068258 11.082549 4.920076 6.692779 28 C 6.079267 9.998230 13.545096 7.484224 8.744508 29 C 6.293515 9.431184 12.304514 6.089747 7.842746 30 C 6.767551 10.322399 13.489062 7.286215 8.801411 31 C 8.192396 11.712838 14.749171 8.511253 10.037863 32 H 2.768473 2.335640 6.072303 3.304540 4.108586 33 H 3.280494 3.894756 7.443636 2.595155 2.073012 34 H 3.418394 2.310878 6.349140 3.355398 2.059617 35 H 4.381657 4.951604 6.939538 2.532278 5.194758 36 H 4.783730 3.902359 5.447996 3.104769 5.175962 37 H 3.818110 4.597143 7.066984 3.848510 5.940294 38 H 5.212549 4.606710 6.393969 0.977280 2.437883 39 H 6.469524 4.494079 4.498143 2.323781 3.855954 40 H 6.937087 2.570670 2.609464 5.841141 5.225439 41 H 8.360011 5.195241 2.598711 4.755454 5.458155 42 H 5.871828 3.461624 6.134090 4.881022 2.132005 43 H 2.447238 6.817458 11.111310 6.188441 6.698282 44 H 8.013500 6.389351 7.120199 4.612277 3.131186 45 H 4.435788 8.692544 12.674605 7.055249 7.966028 46 H 4.905846 7.453327 10.162608 3.997376 6.046931 47 H 6.778647 10.853216 14.536703 8.521246 9.645768 48 H 7.116990 9.911673 12.426782 6.247251 8.153851 6 7 8 9 10 6 N 0.000000 7 N 5.082024 0.000000 8 N 6.953494 2.254588 0.000000 9 N 7.612266 10.682289 12.665923 0.000000 10 C 3.231401 2.975141 4.500265 10.384951 0.000000 11 C 2.496325 4.452798 5.943370 10.050965 1.562185 12 C 3.578346 2.428357 3.609010 10.427747 1.547233 13 C 4.673092 3.425788 4.413733 11.829567 1.535099 14 C 3.026479 5.382751 7.028215 10.101656 2.553335 15 C 1.298573 4.886929 6.493559 8.872161 2.558258 16 C 5.522443 4.315641 4.695331 12.928525 2.577940 17 C 5.502030 3.708718 4.733300 12.225795 2.548383 18 C 1.377346 5.984836 7.748952 6.865691 4.442049 19 C 6.853254 5.239065 5.248145 14.226293 3.868046 20 C 6.837351 4.737826 5.279662 13.580015 3.844457 21 C 6.049355 2.198897 1.323978 12.262001 3.605421 22 C 2.314934 6.472801 7.941878 7.775208 4.817184 23 C 7.397789 5.390295 5.499153 14.499889 4.333219 24 C 2.453921 6.697887 8.592362 5.395663 5.551371 25 C 6.390917 1.323776 1.353399 11.713713 4.126993 26 C 3.744088 7.869200 9.650870 4.833086 6.837450 27 C 2.830058 6.511816 8.586796 4.834392 5.615286 28 C 4.878652 8.728025 10.575608 3.510944 7.937035 29 C 4.215342 7.521598 9.610421 3.512009 6.907424 30 C 5.072482 8.577176 10.561772 2.592094 7.972791 31 C 6.467294 9.708427 11.697417 1.163263 9.290388 32 H 3.329281 4.968003 6.101491 10.939754 2.143730 33 H 2.956676 2.732895 4.161226 9.451411 2.160266 34 H 4.061679 3.303250 3.920119 11.111757 2.194168 35 H 2.797762 5.289827 7.174570 9.319139 2.831704 36 H 4.064225 5.509600 6.985315 11.066984 2.767777 37 H 3.259660 6.386859 7.987363 10.143938 3.502203 38 H 3.785929 1.919977 4.054049 9.718767 1.934198 39 H 5.275935 3.553409 4.964705 11.525931 2.708999 40 H 7.584328 6.075590 5.804480 15.064475 4.730885 41 H 7.579728 5.313027 5.865519 13.991216 4.713961 42 H 6.402681 3.228132 2.152452 12.870140 4.015219 43 H 3.358864 7.333012 8.684137 7.746892 5.836773 44 H 7.093236 2.103200 2.150051 11.871210 4.960903 45 H 4.108002 8.274669 9.898286 5.633974 7.127681 46 H 2.448952 5.778971 7.937016 5.653883 4.836740 47 H 5.845272 9.672645 11.442599 3.493067 8.914851 48 H 4.844355 7.665590 9.815198 3.495149 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072623 0.000000 15 C 1.505741 2.908203 3.875160 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821716 4.490063 17 C 3.572175 3.639928 1.397055 3.632398 4.921109 18 C 3.675613 4.450100 5.912659 4.279821 2.220806 19 C 4.439442 4.407389 2.451824 4.840985 5.828228 20 C 4.746621 4.806242 2.442609 4.686519 6.173819 21 C 4.908738 2.534391 3.631229 6.127591 5.436766 22 C 3.914509 4.585309 6.196900 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181658 6.530930 24 C 4.941259 5.570793 7.049669 5.333002 3.584387 25 C 5.644150 3.478341 4.238325 6.573628 6.146579 26 C 6.171913 6.704337 8.343387 6.610283 4.731303 27 C 5.221576 5.827083 7.066211 5.376360 4.121958 28 C 7.363542 7.832986 9.447708 7.685376 5.978774 29 C 6.584059 7.093807 8.336219 6.648818 5.507580 30 C 7.546184 8.008557 9.450222 7.707428 6.308818 31 C 8.920649 9.330578 10.749534 9.013546 7.719387 32 H 1.094284 2.817341 2.632472 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147213 2.575826 34 H 2.767036 1.089875 2.829398 4.236648 3.128186 35 H 2.166450 4.186526 3.545141 1.090927 2.745892 36 H 2.172283 4.240319 2.699054 1.092994 3.442681 37 H 2.164430 4.703022 4.013330 1.093136 2.718928 38 H 3.222308 2.409239 2.735582 3.783995 3.750278 39 H 3.762283 3.871994 2.130501 3.646568 4.948971 40 H 5.149369 5.092272 3.427713 5.616235 6.467609 41 H 5.630705 5.713423 3.427732 5.394071 7.032030 42 H 5.101410 2.874430 3.939341 6.406805 5.623069 43 H 4.948722 5.464042 7.198743 5.796339 3.499027 44 H 6.490939 4.461332 5.036471 7.288202 6.982573 45 H 6.359230 6.877077 8.609980 6.919082 4.862491 46 H 4.568270 5.232655 6.222537 4.613666 3.713693 47 H 8.303208 8.732955 10.430744 8.661368 6.875695 48 H 7.046912 7.528438 8.586650 6.976525 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645324 6.824350 0.000000 19 C 1.385280 2.783564 8.004498 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774569 4.309855 6.821759 4.537030 4.997890 22 C 6.661473 7.300769 1.373701 8.013815 8.566204 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920394 7.805589 1.470261 9.271650 9.174088 25 C 4.907325 4.345875 7.246295 5.580869 5.079936 26 C 9.131693 9.162862 2.511223 10.497464 10.528290 27 C 8.122974 7.588982 2.482009 9.424338 8.960041 28 C 10.328013 10.157970 3.780524 11.686254 11.536313 29 C 9.444105 8.757733 3.762024 10.728445 10.118443 30 C 10.474140 9.982422 4.273626 11.797275 11.356353 31 C 11.819727 11.200309 5.702438 13.128426 12.564520 32 H 2.737826 3.854092 4.308105 3.968221 4.821079 33 H 4.139577 4.492888 3.624070 5.471832 5.749616 34 H 2.893106 4.123967 4.788838 4.170148 5.118786 35 H 4.556747 3.846064 4.094838 5.575707 4.996034 36 H 3.357639 3.005540 5.346655 4.139254 3.846872 37 H 4.534877 4.633541 4.297259 5.496379 5.577599 38 H 4.024286 2.904978 4.934041 5.079954 4.225499 39 H 3.352229 1.084116 6.617700 3.867615 2.148756 40 H 2.153070 3.866932 8.654780 1.083423 3.411577 41 H 3.843104 2.165849 8.928309 3.401278 1.084143 42 H 3.706042 4.802258 7.096284 4.396623 5.369713 43 H 7.580024 8.340406 2.220076 8.921437 9.592405 44 H 5.794189 4.896810 7.949792 6.364287 5.537629 45 H 9.253800 9.553522 2.745285 10.622312 10.893367 46 H 7.362245 6.631097 2.669138 8.618322 7.990162 47 H 11.258319 11.187210 4.656185 12.625491 12.564444 48 H 9.784754 8.841071 4.629541 11.014232 10.168374 21 22 23 24 25 21 C 0.000000 22 C 6.877098 0.000000 23 C 5.075069 8.853519 0.000000 24 C 7.810660 2.539041 9.808379 0.000000 25 C 2.090242 7.664853 5.632441 7.934539 0.000000 26 C 8.856225 3.028204 11.109424 1.403498 9.053978 27 C 7.969853 3.776493 9.769574 1.403040 7.738137 28 C 9.891160 4.411627 12.214528 2.425657 9.875081 29 C 9.103075 4.958787 11.004304 2.426308 8.679143 30 C 10.008061 5.219718 12.172680 2.803571 9.708930 31 C 11.232457 6.624900 13.443414 4.232401 10.783060 32 H 4.949735 4.212606 4.840844 5.688375 6.038143 33 H 3.200440 3.825930 6.132690 4.648737 3.870787 34 H 2.647583 4.610450 5.110172 6.051129 4.137416 35 H 6.406702 4.867424 5.732659 4.897988 6.524118 36 H 6.152947 5.780639 4.320501 6.397105 6.580595 37 H 7.008961 4.632461 5.935250 5.357797 7.592185 38 H 3.678263 5.671215 5.128455 5.624168 3.141222 39 H 4.690876 7.285087 3.373465 7.429862 4.283900 40 H 5.049447 8.513255 2.162546 9.985738 6.330019 41 H 5.781481 9.439146 2.145188 9.847416 5.545502 42 H 1.081154 6.944888 5.170822 8.200620 3.149823 43 H 7.614233 1.080627 9.824742 2.948848 8.471840 44 H 3.135867 8.483313 6.223465 8.496741 1.081442 45 H 9.012248 2.731842 11.352533 2.165178 9.437343 46 H 7.364592 4.040698 8.865444 2.146876 7.025951 47 H 10.744782 5.071702 13.204323 3.408799 10.789303 48 H 9.427012 5.900527 11.158079 3.409678 8.775902 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141432 8.077004 7.520687 8.393765 33 H 5.727736 4.960232 6.829709 6.197944 7.037584 34 H 7.077615 6.511609 8.297093 7.818468 8.629979 35 H 6.236098 4.686408 7.176649 5.873445 7.026271 36 H 7.691768 6.364651 8.751148 7.605359 8.718695 37 H 6.518134 5.549367 7.615864 6.801307 7.744515 38 H 6.947429 5.280451 7.802312 6.356116 7.549502 39 H 8.816797 7.033961 9.704070 8.110296 9.394682 40 H 11.152603 10.246970 12.390317 11.578497 12.591270 41 H 11.227050 9.502898 12.162342 10.583600 11.874617 42 H 9.177449 8.521141 10.292765 9.710253 10.540620 43 H 2.921150 4.322644 4.257229 5.323287 5.301070 44 H 9.614905 8.149941 10.323729 8.968843 10.031404 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354944 3.255481 0.000000 34 H 9.991071 2.608156 1.779345 0.000000 35 H 8.268185 3.059467 4.258608 4.745709 0.000000 36 H 9.998118 2.498181 4.714947 4.529439 1.776223 37 H 9.053900 2.475425 4.853183 4.878073 1.774293 38 H 8.716650 4.034416 2.596617 3.460217 3.486847 39 H 10.543848 4.313178 4.529721 4.582423 3.541092 40 H 13.949164 4.494017 6.149577 4.651185 6.446178 41 H 13.019951 5.800364 6.602957 6.118751 5.556945 42 H 11.811198 4.913826 3.583901 2.548084 6.842512 43 H 6.635639 5.145358 4.667428 5.392686 5.923640 44 H 11.008109 6.969267 4.765360 5.189588 7.119085 45 H 4.581514 6.841626 5.918573 7.088647 6.704768 46 H 4.597875 5.574039 4.486446 6.013973 3.823031 47 H 2.675311 8.954793 7.711346 9.131642 8.198084 48 H 2.675983 8.049682 6.696999 8.348021 6.086837 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986564 4.819059 0.000000 39 H 3.160626 4.704097 2.417850 0.000000 40 H 4.943021 6.141602 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419922 7.186393 4.509245 5.359062 4.690400 43 H 6.815654 5.592479 6.666643 8.346211 9.352666 44 H 7.264368 8.337992 3.665572 4.669483 7.148531 45 H 8.005264 6.735975 7.466511 9.319502 11.188399 46 H 5.530255 4.930983 4.381847 6.019722 9.493504 47 H 9.738514 8.532603 8.828256 10.760041 13.291486 48 H 7.848835 7.210294 6.450137 8.087613 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.484548 7.609215 0.000000 44 H 5.814445 4.166836 9.292457 0.000000 45 H 11.663855 9.210649 2.258232 10.080972 0.000000 46 H 8.486117 7.979951 4.793833 7.412973 4.297529 47 H 13.212378 11.098776 4.705960 11.244822 2.453101 48 H 10.529140 10.123484 6.345222 8.946760 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690858625 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3507 3271. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 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 0.000000580 -0.000002834 -0.000001927 2 9 0.000000354 -0.000002068 -0.000000416 3 9 -0.000000309 0.000001363 0.000000248 4 8 -0.000000233 0.000001413 0.000000588 5 7 0.000000128 -0.000000665 0.000002587 6 7 -0.000000031 -0.000000275 -0.000001315 7 7 -0.000000276 0.000000325 0.000003810 8 7 -0.000000190 -0.000000725 0.000005020 9 7 -0.000000371 0.000002044 -0.000000580 10 6 -0.000000081 0.000000165 0.000000209 11 6 0.000000161 -0.000000412 -0.000001443 12 6 0.000000165 -0.000001080 0.000001276 13 6 -0.000000142 0.000000377 0.000000178 14 6 -0.000000139 0.000000968 -0.000002546 15 6 0.000000224 -0.000000919 -0.000001619 16 6 0.000000220 -0.000000600 -0.000000171 17 6 -0.000000340 0.000001850 0.000000559 18 6 0.000000327 -0.000001154 -0.000001445 19 6 0.000000007 -0.000000382 -0.000000108 20 6 -0.000000370 0.000002200 0.000000541 21 6 0.000000389 -0.000001966 0.000003676 22 6 0.000000473 -0.000002560 -0.000001861 23 6 -0.000000137 0.000001059 0.000000313 24 6 0.000000107 -0.000000467 -0.000001323 25 6 0.000000098 0.000000139 0.000004621 26 6 0.000000308 -0.000001264 -0.000001600 27 6 -0.000000145 0.000001031 -0.000000892 28 6 0.000000121 -0.000000630 -0.000001455 29 6 -0.000000238 0.000001665 -0.000000633 30 6 -0.000000103 0.000000845 -0.000000952 31 6 -0.000000327 0.000001485 -0.000000702 32 1 0.000000287 -0.000001208 -0.000001812 33 1 0.000000190 -0.000001368 0.000001309 34 1 0.000000396 -0.000002217 0.000000908 35 1 -0.000000288 0.000001852 -0.000002222 36 1 -0.000000191 0.000001433 -0.000002519 37 1 -0.000000027 0.000000631 -0.000003702 38 1 -0.000000305 0.000001381 0.000001664 39 1 -0.000000527 0.000002714 0.000000759 40 1 0.000000246 -0.000001245 -0.000000293 41 1 -0.000000625 0.000003298 0.000000803 42 1 0.000000355 -0.000002637 0.000003396 43 1 0.000000683 -0.000003501 -0.000002042 44 1 -0.000000380 0.000001217 0.000005646 45 1 0.000000493 -0.000002437 -0.000001942 46 1 -0.000000286 0.000001645 -0.000000675 47 1 0.000000261 -0.000001290 -0.000001599 48 1 -0.000000513 0.000002807 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000041 Search for a local minimum. Step number 76 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 76 DE= -6.18D-11 DEPred=-8.35D-12 R= 7.41D+00 Trust test= 7.41D+00 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00215 0.00248 0.00334 0.00519 Eigenvalues --- 0.00601 0.00976 0.01309 0.01475 0.01496 Eigenvalues --- 0.01802 0.01919 0.01960 0.02055 0.02067 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02173 Eigenvalues --- 0.02183 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02296 0.02469 Eigenvalues --- 0.02506 0.02704 0.02911 0.03885 0.04804 Eigenvalues --- 0.04890 0.04961 0.05315 0.05598 0.05628 Eigenvalues --- 0.05692 0.05893 0.06193 0.06720 0.06994 Eigenvalues --- 0.07509 0.08179 0.08617 0.09336 0.12441 Eigenvalues --- 0.14608 0.15324 0.15634 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16040 0.16104 0.16137 0.16972 0.17379 Eigenvalues --- 0.17966 0.18760 0.20186 0.21858 0.21986 Eigenvalues --- 0.22647 0.22788 0.23369 0.23750 0.24148 Eigenvalues --- 0.24158 0.24644 0.24773 0.24936 0.25027 Eigenvalues --- 0.25121 0.25757 0.25869 0.26377 0.26973 Eigenvalues --- 0.27341 0.28379 0.29215 0.29522 0.31105 Eigenvalues --- 0.32300 0.32930 0.33783 0.34439 0.34493 Eigenvalues --- 0.34519 0.34550 0.34821 0.35018 0.35326 Eigenvalues --- 0.35397 0.35418 0.35470 0.35484 0.35546 Eigenvalues --- 0.35575 0.35621 0.35710 0.36028 0.36084 Eigenvalues --- 0.36326 0.41282 0.41918 0.42356 0.42588 Eigenvalues --- 0.42923 0.44225 0.44943 0.45674 0.46269 Eigenvalues --- 0.46644 0.46875 0.47340 0.47493 0.47615 Eigenvalues --- 0.47841 0.48777 0.49260 0.50233 0.52091 Eigenvalues --- 0.53135 0.54378 0.55942 0.56865 0.61204 Eigenvalues --- 0.63986 0.66759 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.55728454D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.72199573D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004829 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 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0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 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-3.05196 D47 1.13125 -0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00893 -0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 0.00000 -0.00001 -0.00001 1.12716 D55 -0.97565 0.00000 0.00000 -0.00001 -0.00001 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00001 -0.00001 -3.06429 D57 -1.07144 -0.00000 0.00000 -0.00001 -0.00001 -1.07145 D58 3.10893 -0.00000 0.00000 -0.00001 -0.00001 3.10892 D59 1.02030 -0.00000 0.00000 -0.00001 -0.00001 1.02029 D60 -3.11788 -0.00000 0.00000 -0.00001 -0.00001 -3.11789 D61 1.06249 -0.00000 0.00000 -0.00001 -0.00001 1.06248 D62 -1.02614 -0.00000 0.00000 -0.00001 -0.00001 -1.02615 D63 1.93421 -0.00000 0.00000 -0.00003 -0.00003 1.93418 D64 -1.23862 -0.00000 0.00000 -0.00003 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-3.14108 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D86 -3.13687 -0.00000 0.00000 0.00001 0.00001 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D89 -3.05957 0.00000 0.00000 0.00005 0.00005 -3.05951 D90 0.08258 0.00000 0.00000 0.00005 0.00005 0.08264 D91 0.08556 0.00000 0.00000 0.00005 0.00005 0.08562 D92 -3.05547 -0.00000 0.00000 0.00005 0.00005 -3.05542 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 0.00001 0.00001 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00000 0.00001 0.00001 -3.13158 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 -0.00001 -0.00001 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.408531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749369 -1.717496 2.571053 2 9 0 -3.569031 -1.119703 1.742113 3 9 0 -7.011732 -1.113267 -1.426540 4 8 0 -0.871371 0.273080 -1.265535 5 7 0 -2.120352 2.042585 0.712825 6 7 0 1.547402 -1.021873 0.237522 7 7 0 -1.811964 2.737062 -0.404587 8 7 0 -3.473056 3.764837 0.721300 9 7 0 8.646065 0.961513 -1.665570 10 6 0 -1.558782 -0.215579 -0.141343 11 6 0 -0.888440 -1.567453 0.263011 12 6 0 -1.430091 0.804271 1.015063 13 6 0 -3.037040 -0.461439 -0.474262 14 6 0 -0.806233 -2.524828 -0.929103 15 6 0 0.476073 -1.387592 0.873757 16 6 0 -3.968787 -0.897424 0.469178 17 6 0 -3.518161 -0.259373 -1.770200 18 6 0 2.649630 -0.972624 1.061992 19 6 0 -5.304876 -1.123505 0.181506 20 6 0 -4.850643 -0.472858 -2.110432 21 6 0 -3.111952 2.667136 1.367500 22 6 0 2.402372 -1.318521 2.368236 23 6 0 -5.723333 -0.901810 -1.122353 24 6 0 3.944643 -0.566126 0.496865 25 6 0 -2.653419 3.757818 -0.355657 26 6 0 5.123540 -0.588511 1.258119 27 6 0 4.012537 -0.142296 -0.838904 28 6 0 6.332682 -0.196643 0.707963 29 6 0 5.216841 0.251295 -1.400582 30 6 0 6.386803 0.227249 -0.628487 31 6 0 7.632076 0.631889 -1.200432 32 1 0 -1.531285 -2.011208 1.029358 33 1 0 -0.370870 1.027326 1.166633 34 1 0 -1.849775 0.411558 1.941059 35 1 0 -0.150370 -2.115422 -1.698746 36 1 0 -1.797031 -2.688995 -1.360386 37 1 0 -0.407133 -3.490106 -0.606762 38 1 0 -1.063170 1.229327 -1.327825 39 1 0 -2.812901 0.067729 -2.525793 40 1 0 -5.990692 -1.460214 0.949679 41 1 0 -5.210831 -0.312627 -3.120360 42 1 0 -3.526624 2.297213 2.294915 43 1 0 3.085499 -1.356931 3.204668 44 1 0 -2.666612 4.519257 -1.123481 45 1 0 5.103922 -0.920246 2.290929 46 1 0 3.102740 -0.125516 -1.428269 47 1 0 7.237951 -0.218828 1.305209 48 1 0 5.258009 0.578688 -2.434068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437689 0.000000 3 F 8.751030 4.678952 0.000000 4 O 4.616123 4.273542 6.296977 0.000000 5 N 5.081979 3.627420 6.201764 2.933429 0.000000 6 N 2.562443 5.333972 8.719875 3.128345 4.803044 7 N 5.937840 4.750815 6.550344 2.774375 1.351299 8 N 7.162850 4.990992 6.397760 4.786297 2.189984 9 N 9.353281 12.851161 15.796469 9.550683 11.078863 10 C 3.865282 2.899302 5.673820 1.405393 2.478763 11 C 2.834076 3.094155 6.368326 2.392552 3.840874 12 C 3.678377 2.967380 6.386947 2.407375 1.449562 13 C 5.018816 2.372476 4.138827 2.419866 2.918840 14 C 3.914431 4.091799 6.383429 2.818815 5.028329 15 C 1.750526 4.145923 7.837974 3.024897 4.305047 16 C 5.229856 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663099 18 C 2.538324 6.257471 9.977699 4.400750 5.653859 19 C 6.535797 2.334238 2.345053 4.868300 4.521904 20 C 7.404428 4.111330 2.355449 4.135805 4.663981 21 C 5.965177 3.832676 6.107895 4.205304 1.342362 22 C 1.712523 6.007430 10.152232 5.143430 5.873027 23 C 7.496830 3.590774 1.340602 4.994238 5.001881 24 C 3.979658 7.636255 11.137369 5.196567 6.605768 25 C 7.079806 5.387875 6.623379 4.018329 2.089938 26 C 4.704441 8.722225 12.439758 6.561259 7.726187 27 C 4.975673 8.068281 11.082536 4.920072 6.692824 28 C 6.079266 9.998272 13.545098 7.484231 8.744595 29 C 6.293514 9.431210 12.304499 6.089748 7.842806 30 C 6.767551 10.322435 13.489055 7.286221 8.801491 31 C 8.192396 11.712875 14.749162 8.511262 10.037950 32 H 2.768478 2.335639 6.072317 3.304541 4.108580 33 H 3.280454 3.894759 7.443637 2.595154 2.073012 34 H 3.418379 2.310883 6.349142 3.355398 2.059616 35 H 4.381673 4.951587 6.939502 2.532283 5.194759 36 H 4.783741 3.902327 5.447972 3.104792 5.175962 37 H 3.818134 4.597132 7.066974 3.848515 5.940294 38 H 5.212515 4.606713 6.393972 0.977280 2.437882 39 H 6.469515 4.494079 4.498143 2.323781 3.855946 40 H 6.937108 2.570669 2.609465 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458149 42 H 5.871819 3.461604 6.134050 4.881012 2.132005 43 H 2.447239 6.817486 11.111324 6.188414 6.698274 44 H 8.013463 6.389355 7.120199 4.612276 3.131186 45 H 4.435787 8.692589 12.674616 7.055252 7.966110 46 H 4.905846 7.453339 10.162588 3.997364 6.046952 47 H 6.778647 10.853263 14.536709 8.521255 9.645866 48 H 7.116989 9.911694 12.426760 6.247253 8.153903 6 7 8 9 10 6 N 0.000000 7 N 5.082051 0.000000 8 N 6.953533 2.254588 0.000000 9 N 7.612266 10.682369 12.666051 0.000000 10 C 3.231412 2.975145 4.500256 10.384975 0.000000 11 C 2.496324 4.452800 5.943364 10.050964 1.562185 12 C 3.578384 2.428356 3.609010 10.427820 1.547233 13 C 4.673096 3.425795 4.413715 11.829579 1.535099 14 C 3.026464 5.382759 7.028204 10.101628 2.553336 15 C 1.298572 4.886926 6.493565 8.872161 2.558257 16 C 5.522454 4.315650 4.695315 12.928545 2.577940 17 C 5.502025 3.708724 4.733273 12.225788 2.548383 18 C 1.377346 5.984851 7.748992 6.865691 4.442056 19 C 6.853261 5.239076 5.248126 14.226304 3.868046 20 C 6.837344 4.737833 5.279631 13.580001 3.844457 21 C 6.049398 2.198897 1.323978 12.262121 3.605412 22 C 2.314934 6.472784 7.941887 7.775207 4.817179 23 C 7.397788 5.390305 5.499127 14.499885 4.333218 24 C 2.453921 6.697924 8.592430 5.395663 5.551385 25 C 6.390947 1.323776 1.353400 11.713817 4.126990 26 C 3.744086 7.869259 9.650972 4.833086 6.837470 27 C 2.830060 6.511847 8.586852 4.834392 5.615297 28 C 4.878650 8.728095 10.575726 3.510944 7.937058 29 C 4.215344 7.521645 9.610498 3.512008 6.907439 30 C 5.072482 8.577241 10.561878 2.592094 7.972811 31 C 6.467294 9.708502 11.697536 1.163263 9.290411 32 H 3.329279 4.968003 6.101481 10.939751 2.143731 33 H 2.956726 2.732889 4.161231 9.451498 2.160266 34 H 4.061721 3.303249 3.920118 11.111835 2.194169 35 H 2.797752 5.289834 7.174559 9.319115 2.831701 36 H 4.064214 5.509616 6.985300 11.066960 2.767781 37 H 3.259631 6.386865 7.987354 10.143884 3.502204 38 H 3.785935 1.919980 4.054043 9.718798 1.934199 39 H 5.275925 3.553411 4.964677 11.525915 2.708999 40 H 7.584337 6.075601 5.804464 15.064492 4.730884 41 H 7.579717 5.313033 5.865486 13.991190 4.713960 42 H 6.402729 3.228132 2.152452 12.870271 4.015206 43 H 3.358863 7.332983 8.684138 7.746890 5.836765 44 H 7.093262 2.103200 2.150051 11.871312 4.960903 45 H 4.107998 8.274732 9.898398 5.633975 7.127702 46 H 2.448957 5.778979 7.937039 5.653883 4.836742 47 H 5.845270 9.672727 11.442735 3.493067 8.914877 48 H 4.844357 7.665631 9.815263 3.495149 7.235751 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526524 2.530295 0.000000 14 C 1.531163 3.905365 3.072613 0.000000 15 C 1.505741 2.908211 3.875161 2.487553 0.000000 16 C 3.159111 3.104631 1.395820 3.821698 4.490070 17 C 3.572177 3.639926 1.397055 3.632393 4.921106 18 C 3.675613 4.450132 5.912664 4.279812 2.220806 19 C 4.439442 4.407391 2.451825 4.840965 5.828235 20 C 4.746622 4.806241 2.442609 4.686509 6.173817 21 C 4.908731 2.534391 3.631209 6.127578 5.436775 22 C 3.914509 4.585313 6.196902 4.756340 2.439030 23 C 5.073313 5.090304 2.798236 5.181641 6.530932 24 C 4.941258 5.570841 7.049676 5.332984 3.584387 25 C 5.644148 3.478340 4.238320 6.573627 6.146578 26 C 6.171909 6.704401 8.343401 6.610255 4.731301 27 C 5.221577 5.827124 7.066212 5.376350 4.121959 28 C 7.363539 7.833057 9.447723 7.685346 5.978772 29 C 6.584059 7.093858 8.336223 6.648803 5.507581 30 C 7.546183 8.008622 9.450232 7.707403 6.308817 31 C 8.920647 9.330648 10.749545 9.013520 7.719387 32 H 1.094284 2.817333 2.632481 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147222 2.575833 34 H 2.767037 1.089875 2.829398 4.236646 3.128202 35 H 2.166451 4.186532 3.545121 1.090927 2.745895 36 H 2.172283 4.240319 2.699045 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718925 38 H 3.222308 2.409238 2.735585 3.784003 3.750266 39 H 3.762286 3.871991 2.130501 3.646572 4.948964 40 H 5.149368 5.092273 3.427713 5.616211 6.467618 41 H 5.630706 5.713421 3.427732 5.394063 7.032026 42 H 5.101401 2.874430 3.939313 6.406785 5.623083 43 H 4.948722 5.464038 7.198744 5.796346 3.499027 44 H 6.490939 4.461331 5.036470 7.288205 6.982571 45 H 6.359224 6.877145 8.609997 6.919048 4.862487 46 H 4.568274 5.232679 6.222530 4.613669 3.713696 47 H 8.303203 8.733032 10.430762 8.661332 6.875692 48 H 7.046914 7.528484 8.586649 6.976516 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645339 6.824345 0.000000 19 C 1.385280 2.783565 8.004510 0.000000 20 C 2.759042 1.391704 8.158929 2.425417 0.000000 21 C 3.774551 4.309829 6.821804 4.537009 4.997861 22 C 6.661488 7.300764 1.373701 8.013831 8.566203 23 C 2.368844 2.386466 8.653490 1.387192 1.386322 24 C 7.920410 7.805582 1.470261 9.271662 9.174080 25 C 4.907323 4.345864 7.246319 5.580867 5.079926 26 C 9.131717 9.162862 2.511222 10.497484 10.528287 27 C 8.122982 7.588967 2.482009 9.424341 8.960023 28 C 10.328039 10.157969 3.780523 11.686274 11.536308 29 C 9.444116 8.757720 3.762024 10.728449 10.118424 30 C 10.474159 9.982415 4.273626 11.797287 11.356341 31 C 11.819747 11.200302 5.702437 13.128438 12.564506 32 H 2.737834 3.854105 4.308105 3.968232 4.821093 33 H 4.139579 4.492886 3.624109 5.471834 5.749615 34 H 2.893109 4.123967 4.788879 4.170151 5.118786 35 H 4.556723 3.846041 4.094834 5.575677 4.996004 36 H 3.357611 3.005544 5.346648 4.139223 3.846865 37 H 4.534868 4.633542 4.297238 5.496368 5.577597 38 H 4.024289 2.904980 4.934034 5.079958 4.225501 39 H 3.352229 1.084116 6.617687 3.867615 2.148755 40 H 2.153070 3.866932 8.654797 1.083423 3.411577 41 H 3.843104 2.165849 8.928298 3.401278 1.084143 42 H 3.706012 4.802225 7.096340 4.396588 5.369674 43 H 7.580040 8.340400 2.220076 8.921456 9.592404 44 H 5.794191 4.896804 7.949809 6.364290 5.537624 45 H 9.253829 9.553525 2.745283 10.622338 10.893369 46 H 7.362245 6.631076 2.669138 8.618316 7.990137 47 H 11.258348 11.187212 4.656184 12.625516 12.564443 48 H 9.784759 8.841054 4.629541 11.014229 10.168349 21 22 23 24 25 21 C 0.000000 22 C 6.877114 0.000000 23 C 5.075042 8.853528 0.000000 24 C 7.810731 2.539041 9.808380 0.000000 25 C 2.090242 7.664844 5.632436 7.934589 0.000000 26 C 8.856327 3.028205 11.109431 1.403498 9.054056 27 C 7.969910 3.776491 9.769564 1.403040 7.738177 28 C 9.891275 4.411627 12.214533 2.425657 9.875174 29 C 9.103151 4.958785 11.004294 2.426308 8.679203 30 C 10.008164 5.219717 12.172677 2.803570 9.709014 31 C 11.232570 6.624899 13.443410 4.232401 10.783157 32 H 4.949723 4.212608 4.840857 5.688373 6.038138 33 H 3.200446 3.825927 6.132690 4.648799 3.870786 34 H 2.647582 4.610468 5.110174 6.051185 4.137415 35 H 6.406691 4.867432 5.732626 4.897975 6.524116 36 H 6.152927 5.780641 4.320479 6.397091 6.580598 37 H 7.008950 4.632463 5.935242 5.357761 7.592184 38 H 3.678257 5.671188 5.128459 5.624174 3.141220 39 H 4.690850 7.285072 3.373465 7.429847 4.283886 40 H 5.049429 8.513278 2.162547 9.985755 6.330019 41 H 5.781450 9.439140 2.145188 9.847399 5.545490 42 H 1.081154 6.944919 5.170783 8.200702 3.149823 43 H 7.614243 1.080628 9.824753 2.948847 8.471821 44 H 3.135867 8.483297 6.223465 8.496783 1.081442 45 H 9.012360 2.731844 11.352546 2.165178 9.437428 46 H 7.364620 4.040696 8.865427 2.146876 7.025962 47 H 10.744913 5.071703 13.204333 3.408799 10.789411 48 H 9.427078 5.900525 11.158063 3.409678 8.775953 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809044 6.141433 8.076999 7.520687 8.393763 33 H 5.727812 4.960287 6.829794 6.198010 7.037664 34 H 7.077688 6.511655 8.297171 7.818524 8.630050 35 H 6.236075 4.686401 7.176624 5.873432 7.026250 36 H 7.691743 6.364645 8.751122 7.605349 8.718675 37 H 6.518080 5.549343 7.615807 6.801273 7.744467 38 H 6.947447 5.280454 7.802336 6.356129 7.549525 39 H 8.816787 7.033940 9.704059 8.110274 9.394667 40 H 11.152629 10.246976 12.390342 11.578505 12.591287 41 H 11.227039 9.502871 12.162327 10.583571 11.874594 42 H 9.177564 8.521207 10.292893 9.710338 10.540733 43 H 2.921153 4.322640 4.257230 5.323283 5.301068 44 H 9.614976 8.149975 10.323816 8.968897 10.031484 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355029 3.255472 0.000000 34 H 9.991147 2.608147 1.779345 0.000000 35 H 8.268162 3.059467 4.258624 4.745712 0.000000 36 H 9.998095 2.498178 4.714955 4.529431 1.776222 37 H 9.053848 2.475428 4.853188 4.878072 1.774292 38 H 8.716677 4.034416 2.596614 3.460216 3.486852 39 H 10.543832 4.313191 4.529718 4.582422 3.541076 40 H 13.949181 4.494024 6.149579 4.651188 6.446146 41 H 13.019926 5.800379 6.602954 6.118750 5.556916 42 H 11.811322 4.913808 3.583911 2.548084 6.842497 43 H 6.635637 5.145361 4.667414 5.392698 5.923650 44 H 11.008202 6.969265 4.765358 5.189587 7.119085 45 H 4.581515 6.841618 5.918651 7.088725 6.704740 46 H 4.597875 5.574043 4.486483 6.014003 3.823037 47 H 2.675311 8.954787 7.711436 9.131728 8.198055 48 H 2.675982 8.049683 6.697060 8.348070 6.086830 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986586 4.819063 0.000000 39 H 3.160647 4.704103 2.417850 0.000000 40 H 4.942984 6.141588 6.058145 4.950946 0.000000 41 H 4.516488 6.284112 4.774295 2.499650 4.300041 42 H 6.419890 7.186377 4.509238 5.359031 4.690367 43 H 6.815660 5.592487 6.666609 8.346194 9.352694 44 H 7.264378 8.337994 3.665572 4.669474 7.148536 45 H 8.005232 6.735913 7.466530 9.319495 11.188430 46 H 5.530262 4.930979 4.381837 6.019694 9.493501 47 H 9.738481 8.532537 8.828285 10.760033 13.291517 48 H 7.848831 7.210268 6.450148 8.087588 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242837 0.000000 43 H 10.484543 7.609244 0.000000 44 H 5.814437 4.166837 9.292429 0.000000 45 H 11.663849 9.210776 2.258240 10.081051 0.000000 46 H 8.486085 7.979986 4.793828 7.412977 4.297529 47 H 13.212366 11.098921 4.705962 11.244925 2.453102 48 H 10.529105 10.123556 6.345217 8.946806 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739914 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683305053 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000003 Rot= 1.000000 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3164 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3065 1960. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 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 0.000000436 -0.000002846 -0.000002176 2 9 0.000000392 -0.000002008 -0.000000563 3 9 -0.000000234 0.000001362 0.000000319 4 8 -0.000000220 0.000001293 0.000000516 5 7 0.000000100 -0.000001072 0.000002847 6 7 0.000000288 -0.000000149 -0.000001382 7 7 -0.000000125 0.000000373 0.000003350 8 7 0.000000182 -0.000000967 0.000004830 9 7 -0.000000333 0.000002096 -0.000000599 10 6 0.000000053 -0.000000004 0.000000171 11 6 -0.000000022 -0.000000213 -0.000001457 12 6 0.000000151 -0.000001136 0.000001275 13 6 -0.000000108 0.000000481 -0.000000025 14 6 -0.000000075 0.000000885 -0.000002606 15 6 0.000000242 -0.000001164 -0.000001219 16 6 -0.000000019 -0.000000772 0.000000253 17 6 -0.000000296 0.000001840 0.000000558 18 6 -0.000000036 -0.000001140 -0.000001633 19 6 0.000000298 -0.000000346 0.000000100 20 6 -0.000000538 0.000002153 0.000000586 21 6 0.000000223 -0.000001476 0.000003764 22 6 0.000000661 -0.000002629 -0.000001763 23 6 -0.000000231 0.000001153 -0.000000036 24 6 0.000000219 -0.000000458 -0.000001280 25 6 -0.000000377 0.000000467 0.000004978 26 6 0.000000332 -0.000001279 -0.000001561 27 6 -0.000000175 0.000001044 -0.000001029 28 6 0.000000105 -0.000000675 -0.000001289 29 6 -0.000000262 0.000001640 -0.000000630 30 6 -0.000000091 0.000000904 -0.000001082 31 6 -0.000000368 0.000001437 -0.000000655 32 1 0.000000258 -0.000001169 -0.000001833 33 1 0.000000223 -0.000001310 0.000001326 34 1 0.000000349 -0.000002284 0.000000974 35 1 -0.000000277 0.000001889 -0.000002203 36 1 -0.000000200 0.000001465 -0.000002509 37 1 -0.000000056 0.000000672 -0.000003666 38 1 -0.000000320 0.000001457 0.000001689 39 1 -0.000000475 0.000002683 0.000000752 40 1 0.000000183 -0.000001242 -0.000000332 41 1 -0.000000622 0.000003299 0.000000805 42 1 0.000000402 -0.000002651 0.000003350 43 1 0.000000707 -0.000003479 -0.000002029 44 1 -0.000000317 0.000001101 0.000005645 45 1 0.000000474 -0.000002412 -0.000001961 46 1 -0.000000266 0.000001632 -0.000000637 47 1 0.000000283 -0.000001260 -0.000001600 48 1 -0.000000516 0.000002816 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000051 Search for a local minimum. Step number 77 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 77 DE= -1.36D-12 DEPred=-1.41D-11 R= 9.69D-02 Trust test= 9.69D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00223 0.00266 0.00334 0.00514 Eigenvalues --- 0.00594 0.00975 0.01305 0.01474 0.01495 Eigenvalues --- 0.01804 0.01922 0.01962 0.02056 0.02069 Eigenvalues --- 0.02125 0.02132 0.02159 0.02165 0.02173 Eigenvalues --- 0.02185 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02471 Eigenvalues --- 0.02507 0.02712 0.02912 0.03883 0.04765 Eigenvalues --- 0.04881 0.04951 0.05311 0.05595 0.05622 Eigenvalues --- 0.05692 0.05894 0.06191 0.06719 0.07000 Eigenvalues --- 0.07502 0.08184 0.08605 0.09342 0.12392 Eigenvalues --- 0.14581 0.15078 0.15630 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16034 0.16102 0.16131 0.16956 0.17382 Eigenvalues --- 0.17966 0.18755 0.20084 0.21794 0.21982 Eigenvalues --- 0.22621 0.22723 0.23373 0.23729 0.24130 Eigenvalues --- 0.24169 0.24640 0.24766 0.24934 0.25022 Eigenvalues --- 0.25110 0.25757 0.25859 0.26295 0.26967 Eigenvalues --- 0.27298 0.28300 0.29224 0.29518 0.30942 Eigenvalues --- 0.32274 0.32874 0.33817 0.34438 0.34486 Eigenvalues --- 0.34524 0.34548 0.34822 0.34982 0.35331 Eigenvalues --- 0.35396 0.35414 0.35461 0.35483 0.35541 Eigenvalues --- 0.35573 0.35621 0.35690 0.36014 0.36062 Eigenvalues --- 0.36329 0.41284 0.41935 0.42335 0.42399 Eigenvalues --- 0.42933 0.44085 0.44914 0.45665 0.46261 Eigenvalues --- 0.46624 0.46893 0.47324 0.47477 0.47597 Eigenvalues --- 0.47825 0.48777 0.49252 0.50151 0.52103 Eigenvalues --- 0.53161 0.54346 0.55886 0.56874 0.61234 Eigenvalues --- 0.63950 0.66766 1.26222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.89490745D-12. 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=T Rises=F RFO-DIIS coefs: 0.20490 0.79510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 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1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 0.00000 1.89092 A36 1.98158 0.00000 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1.92750 A55 2.14419 0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 0.00000 -0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 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0.00000 0.00214 D80 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 -0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 -0.00001 -0.00000 -0.00001 -3.13687 D87 3.13933 -0.00000 -0.00000 0.00000 0.00000 3.13933 D88 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D89 -3.05951 -0.00000 -0.00004 -0.00001 -0.00005 -3.05957 D90 0.08264 -0.00000 -0.00004 -0.00001 -0.00005 0.08259 D91 0.08562 -0.00000 -0.00004 -0.00001 -0.00005 0.08556 D92 -3.05542 -0.00000 -0.00004 -0.00001 -0.00005 -3.05547 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.873898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571036 2 9 0 -3.569024 -1.119702 1.742115 3 9 0 -7.011742 -1.113248 -1.426519 4 8 0 -0.871374 0.273073 -1.265546 5 7 0 -2.120337 2.042581 0.712823 6 7 0 1.547399 -1.021878 0.237516 7 7 0 -1.811957 2.737055 -0.404593 8 7 0 -3.473026 3.764845 0.721314 9 7 0 8.646058 0.961543 -1.665552 10 6 0 -1.558781 -0.215585 -0.141352 11 6 0 -0.888443 -1.567462 0.262998 12 6 0 -1.430080 0.804263 1.015055 13 6 0 -3.037042 -0.461438 -0.474263 14 6 0 -0.806239 -2.524833 -0.929120 15 6 0 0.476070 -1.387608 0.873745 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518169 -0.259371 -1.770198 18 6 0 2.649626 -0.972636 1.061987 19 6 0 -5.304878 -1.123494 0.181518 20 6 0 -4.850654 -0.472850 -2.110423 21 6 0 -3.111923 2.667141 1.367510 22 6 0 2.402368 -1.318552 2.368227 23 6 0 -5.723341 -0.901798 -1.122339 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653402 3.757819 -0.355653 26 6 0 5.123524 -0.588460 1.258138 27 6 0 4.012542 -0.142339 -0.838916 28 6 0 6.332666 -0.196585 0.707986 29 6 0 5.216846 0.251260 -1.400590 30 6 0 6.386797 0.227263 -0.628478 31 6 0 7.632069 0.631912 -1.200417 32 1 0 -1.531289 -2.011218 1.029343 33 1 0 -0.370858 1.027313 1.166620 34 1 0 -1.849762 0.411550 1.941052 35 1 0 -0.150371 -2.115427 -1.698760 36 1 0 -1.797037 -2.688992 -1.360406 37 1 0 -0.407145 -3.490114 -0.606781 38 1 0 -1.063172 1.229321 -1.327836 39 1 0 -2.812912 0.067728 -2.525795 40 1 0 -5.990691 -1.460201 0.949693 41 1 0 -5.210847 -0.312617 -3.120350 42 1 0 -3.526587 2.297222 2.294930 43 1 0 3.085495 -1.356978 3.204658 44 1 0 -2.666598 4.519257 -1.123476 45 1 0 5.103900 -0.920157 2.290960 46 1 0 3.102753 -0.125597 -1.428293 47 1 0 7.237927 -0.218729 1.305246 48 1 0 5.258021 0.578619 -2.434086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128347 4.803031 7 N 5.937854 4.750812 6.550339 2.774373 1.351300 8 N 7.162858 4.990996 6.397772 4.786301 2.189984 9 N 9.353282 12.851148 15.796474 9.550681 11.078834 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091805 6.383436 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663101 18 C 2.538324 6.257460 9.977698 4.400755 5.653847 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107907 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143439 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137370 5.196569 6.605749 25 C 7.079818 5.387875 6.623381 4.018331 2.089938 26 C 4.704442 8.722205 12.439754 6.561252 7.726142 27 C 4.975674 8.068278 11.082544 4.920083 6.692830 28 C 6.079267 9.998252 13.545096 7.484224 8.744550 29 C 6.293515 9.431205 12.304508 6.089756 7.842805 30 C 6.767552 10.322422 13.489058 7.286220 8.801465 31 C 8.192397 11.712862 14.749167 8.511261 10.037923 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951593 6.939517 2.532282 5.194759 36 H 4.783737 3.902339 5.447981 3.104783 5.175962 37 H 3.818126 4.597135 7.066977 3.848514 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323782 3.855949 40 H 6.937099 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461615 6.134069 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188425 6.698278 44 H 8.013476 6.389354 7.120199 4.612277 3.131186 45 H 4.435788 8.692563 12.674609 7.055241 7.966048 46 H 4.905847 7.453345 10.162602 3.997388 6.046986 47 H 6.778647 10.853239 14.536704 8.521244 9.645807 48 H 7.116990 9.911694 12.426774 6.247266 8.153919 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953519 2.254588 0.000000 9 N 7.612266 10.682347 12.666010 0.000000 10 C 3.231409 2.975144 4.500261 10.384968 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578370 2.428357 3.609010 10.427797 1.547233 13 C 4.673095 3.425792 4.413723 11.829576 1.535099 14 C 3.026470 5.382756 7.028209 10.101636 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315646 4.695323 12.928539 2.577940 17 C 5.502028 3.708721 4.733285 12.225792 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442054 19 C 6.853258 5.239071 5.248135 14.226301 3.868046 20 C 6.837348 4.737829 5.279645 13.580008 3.844457 21 C 6.049382 2.198897 1.323978 12.262082 3.605416 22 C 2.314933 6.472790 7.941882 7.775208 4.817180 23 C 7.397789 5.390300 5.499139 14.499888 4.333218 24 C 2.453921 6.697912 8.592405 5.395663 5.551381 25 C 6.390937 1.323776 1.353400 11.713786 4.126991 26 C 3.744088 7.869221 9.650913 4.833086 6.837457 27 C 2.830058 6.511861 8.586858 4.834392 5.615301 28 C 4.878651 8.728056 10.575665 3.510944 7.937045 29 C 4.215342 7.521653 9.610495 3.512008 6.907441 30 C 5.072482 8.577223 10.561843 2.592093 7.972805 31 C 6.467294 9.708481 11.697498 1.163263 9.290404 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956708 2.732892 4.161229 9.451470 2.160266 34 H 4.061706 3.303249 3.920118 11.111810 2.194169 35 H 2.797755 5.289832 7.174565 9.319121 2.831702 36 H 4.064218 5.509609 6.985306 11.066966 2.767779 37 H 3.259643 6.386863 7.987358 10.143901 3.502204 38 H 3.785934 1.919979 4.054046 9.718791 1.934199 39 H 5.275929 3.553409 4.964689 11.525923 2.708999 40 H 7.584334 6.075596 5.804472 15.064487 4.730885 41 H 7.579722 5.313030 5.865501 13.991201 4.713961 42 H 6.402711 3.228132 2.152452 12.870227 4.015212 43 H 3.358863 7.332996 8.684138 7.746893 5.836768 44 H 7.093254 2.103200 2.150051 11.871283 4.960903 45 H 4.108002 8.274677 9.898317 5.633974 7.127684 46 H 2.448952 5.779024 7.937079 5.653883 4.836757 47 H 5.845272 9.672673 11.442654 3.493067 8.914860 48 H 4.844354 7.665656 9.815282 3.495149 7.235758 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450120 5.912663 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570824 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704364 8.343392 6.610274 4.731303 27 C 5.221575 5.827126 7.066218 5.376343 4.121958 28 C 7.363541 7.833021 9.447714 7.685364 5.978773 29 C 6.584058 7.093855 8.336227 6.648798 5.507580 30 C 7.546183 8.008601 9.450230 7.707411 6.308817 31 C 8.920648 9.330626 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575831 34 H 2.767036 1.089875 2.829398 4.236647 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939327 6.406794 5.623078 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359230 6.877096 8.609984 6.919078 4.862491 46 H 4.568269 5.232702 6.222544 4.613646 3.713693 47 H 8.303207 8.732987 10.430750 8.661357 6.875694 48 H 7.046910 7.528492 8.586659 6.976503 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309840 6.821786 4.537019 4.997874 22 C 6.661481 7.300766 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271658 9.174084 25 C 4.907324 4.345868 7.246310 5.580868 5.079930 26 C 9.131704 9.162859 2.511223 10.497473 10.528286 27 C 8.122984 7.588979 2.482009 9.424344 8.960034 28 C 10.328026 10.157967 3.780524 11.686264 11.536308 29 C 9.444117 8.757730 3.762024 10.728452 10.118436 30 C 10.474153 9.982419 4.273626 11.797283 11.356347 31 C 11.819741 11.200306 5.702437 13.128434 12.564513 32 H 2.737831 3.854100 4.308105 3.968227 4.821088 33 H 4.139578 4.492886 3.624094 5.471833 5.749615 34 H 2.893107 4.123966 4.788864 4.170149 5.118786 35 H 4.556732 3.846051 4.094836 5.575689 4.996017 36 H 3.357621 3.005542 5.346651 4.139234 3.846867 37 H 4.534870 4.633542 4.297248 5.496370 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802240 7.096317 4.396605 5.369692 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794191 4.896806 7.949803 6.364289 5.537625 45 H 9.253811 9.553519 2.745285 10.622323 10.893365 46 H 7.362255 6.631094 2.669138 8.618326 7.990155 47 H 11.258332 11.187207 4.656185 12.625502 12.564440 48 H 9.784765 8.841069 4.629541 11.014237 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810704 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632438 7.934572 0.000000 26 C 8.856269 3.028204 11.109426 1.403498 9.054008 27 C 7.969912 3.776493 9.769572 1.403040 7.738190 28 C 9.891217 4.411627 12.214530 2.425657 9.875124 29 C 9.103145 4.958787 11.004302 2.426308 8.679208 30 C 10.008130 5.219718 12.172679 2.803571 9.708989 31 C 11.232533 6.624900 13.443413 4.232401 10.783128 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648777 3.870787 34 H 2.647582 4.610460 5.110173 6.051165 4.137415 35 H 6.406697 4.867429 5.732639 4.897979 6.524118 36 H 6.152936 5.780641 4.320487 6.397096 6.580597 37 H 7.008955 4.632464 5.935244 5.357775 7.592185 38 H 3.678260 5.671199 5.128457 5.624174 3.141222 39 H 4.690861 7.285078 3.373465 7.429854 4.283891 40 H 5.049438 8.513269 2.162547 9.985749 6.330020 41 H 5.781464 9.439143 2.145188 9.847407 5.545495 42 H 1.081154 6.944905 5.170801 8.200671 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471830 44 H 3.135867 8.483303 6.223465 8.496770 1.081442 45 H 9.012281 2.731842 11.352537 2.165178 9.437359 46 H 7.364653 4.040699 8.865441 2.146876 7.026009 47 H 10.744837 5.071702 13.204326 3.408799 10.789342 48 H 9.427090 5.900527 11.158075 3.409678 8.775980 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520685 8.393763 33 H 5.727769 4.960288 6.829751 6.198004 7.037638 34 H 7.077649 6.511653 8.297133 7.818517 8.630026 35 H 6.236092 4.686391 7.176640 5.873426 7.026256 36 H 7.691760 6.364637 8.751138 7.605343 8.718681 37 H 6.518115 5.549336 7.615840 6.801271 7.744483 38 H 6.947432 5.280471 7.802321 6.356141 7.549521 39 H 8.816788 7.033954 9.704061 8.110288 9.394674 40 H 11.152616 10.246978 12.390330 11.578506 12.591281 41 H 11.227042 9.502886 12.162332 10.583586 11.874605 42 H 9.177501 8.521204 10.292830 9.710327 10.540694 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614930 8.149992 10.323768 8.968907 10.031461 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355001 3.255475 0.000000 34 H 9.991122 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258618 4.745711 0.000000 36 H 9.998102 2.498179 4.714952 4.529434 1.776222 37 H 9.053865 2.475427 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486851 39 H 10.543840 4.313186 4.529720 4.582422 3.541084 40 H 13.949176 4.494021 6.149578 4.651186 6.446158 41 H 13.019937 5.800374 6.602955 6.118750 5.556929 42 H 11.811280 4.913815 3.583906 2.548084 6.842504 43 H 6.635639 5.145359 4.667420 5.392694 5.923645 44 H 11.008176 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841625 5.918593 7.088674 6.704767 46 H 4.597875 5.574038 4.486507 6.014019 3.823009 47 H 2.675311 8.954791 7.711383 9.131681 8.198076 48 H 2.675983 8.049679 6.697066 8.348074 6.086814 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160639 4.704101 2.417848 0.000000 40 H 4.942998 6.141591 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419903 7.186384 4.509241 5.359045 4.690383 43 H 6.815657 5.592484 6.666624 8.346201 9.352682 44 H 7.264374 8.337994 3.665572 4.669477 7.148534 45 H 8.005259 6.735964 7.466506 9.319493 11.188413 46 H 5.530239 4.930948 4.381875 6.019716 9.493509 47 H 9.738504 8.532581 8.828262 10.760032 13.291501 48 H 7.848816 7.210253 6.450170 8.087607 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814440 4.166836 9.292441 0.000000 45 H 11.663849 9.210692 2.258233 10.080984 0.000000 46 H 8.486105 7.980012 4.793833 7.413029 4.297529 47 H 13.212368 11.098840 4.705960 11.244858 2.453101 48 H 10.529124 10.123564 6.345222 8.946839 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684538913 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1636 1441. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 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 0.000000570 -0.000002840 -0.000001992 2 9 0.000000404 -0.000002053 -0.000000379 3 9 -0.000000220 0.000001373 0.000000292 4 8 -0.000000287 0.000001333 0.000000560 5 7 0.000000078 -0.000000920 0.000002846 6 7 0.000000179 -0.000000228 -0.000001413 7 7 -0.000000108 0.000000372 0.000003457 8 7 0.000000060 -0.000000940 0.000004961 9 7 -0.000000314 0.000002067 -0.000000597 10 6 0.000000004 0.000000062 0.000000183 11 6 0.000000046 -0.000000300 -0.000001475 12 6 0.000000177 -0.000001179 0.000001288 13 6 -0.000000066 0.000000436 0.000000182 14 6 -0.000000107 0.000000981 -0.000002536 15 6 0.000000159 -0.000001042 -0.000001441 16 6 0.000000026 -0.000000662 -0.000000155 17 6 -0.000000326 0.000001845 0.000000542 18 6 0.000000196 -0.000001134 -0.000001504 19 6 0.000000125 -0.000000360 -0.000000054 20 6 -0.000000448 0.000002177 0.000000564 21 6 0.000000209 -0.000001604 0.000003699 22 6 0.000000534 -0.000002595 -0.000001837 23 6 -0.000000225 0.000001071 0.000000236 24 6 0.000000120 -0.000000463 -0.000001346 25 6 -0.000000227 0.000000367 0.000004817 26 6 0.000000282 -0.000001298 -0.000001575 27 6 -0.000000164 0.000001028 -0.000000877 28 6 0.000000188 -0.000000639 -0.000001419 29 6 -0.000000278 0.000001678 -0.000000666 30 6 -0.000000101 0.000000851 -0.000000943 31 6 -0.000000360 0.000001479 -0.000000694 32 1 0.000000263 -0.000001200 -0.000001836 33 1 0.000000203 -0.000001315 0.000001314 34 1 0.000000390 -0.000002229 0.000000926 35 1 -0.000000278 0.000001862 -0.000002220 36 1 -0.000000200 0.000001440 -0.000002522 37 1 -0.000000029 0.000000644 -0.000003683 38 1 -0.000000286 0.000001427 0.000001690 39 1 -0.000000503 0.000002700 0.000000733 40 1 0.000000227 -0.000001235 -0.000000331 41 1 -0.000000619 0.000003301 0.000000793 42 1 0.000000412 -0.000002660 0.000003329 43 1 0.000000682 -0.000003488 -0.000002032 44 1 -0.000000336 0.000001135 0.000005647 45 1 0.000000477 -0.000002434 -0.000001950 46 1 -0.000000281 0.000001652 -0.000000658 47 1 0.000000260 -0.000001286 -0.000001610 48 1 -0.000000510 0.000002822 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 Search for a local minimum. Step number 78 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 78 DE= 9.09D-12 DEPred=-1.87D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00243 0.00257 0.00333 0.00518 Eigenvalues --- 0.00599 0.00976 0.01310 0.01477 0.01494 Eigenvalues --- 0.01803 0.01909 0.01962 0.02056 0.02067 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02173 Eigenvalues --- 0.02183 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02242 0.02261 0.02269 0.02297 0.02470 Eigenvalues --- 0.02506 0.02705 0.02909 0.03884 0.04803 Eigenvalues --- 0.04879 0.04961 0.05314 0.05598 0.05623 Eigenvalues --- 0.05692 0.05891 0.06198 0.06717 0.07002 Eigenvalues --- 0.07502 0.08168 0.08610 0.09337 0.12424 Eigenvalues --- 0.14609 0.15184 0.15664 0.15968 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16014 Eigenvalues --- 0.16037 0.16106 0.16134 0.16989 0.17387 Eigenvalues --- 0.17943 0.18727 0.20244 0.21829 0.21985 Eigenvalues --- 0.22641 0.22759 0.23380 0.23733 0.24148 Eigenvalues --- 0.24160 0.24637 0.24777 0.24937 0.25026 Eigenvalues --- 0.25114 0.25769 0.25871 0.26362 0.26961 Eigenvalues --- 0.27356 0.28336 0.29243 0.29522 0.31017 Eigenvalues --- 0.32299 0.32914 0.33829 0.34438 0.34492 Eigenvalues --- 0.34520 0.34550 0.34828 0.35003 0.35339 Eigenvalues --- 0.35396 0.35418 0.35469 0.35481 0.35544 Eigenvalues --- 0.35573 0.35622 0.35702 0.36031 0.36068 Eigenvalues --- 0.36340 0.41321 0.41966 0.42353 0.42482 Eigenvalues --- 0.42933 0.44218 0.44918 0.45662 0.46261 Eigenvalues --- 0.46642 0.46918 0.47339 0.47496 0.47607 Eigenvalues --- 0.47834 0.48773 0.49245 0.50213 0.52205 Eigenvalues --- 0.53123 0.54369 0.55912 0.56862 0.61261 Eigenvalues --- 0.64045 0.66738 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.03443003D-13. 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=T Rises=F RFO-DIIS coefs: 0.63750 0.36250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 -0.00000 0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 -0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 -0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 0.00000 -0.00000 2.12135 A53 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 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D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.281277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717546 2.571035 2 9 0 -3.569021 -1.119692 1.742121 3 9 0 -7.011748 -1.113245 -1.426503 4 8 0 -0.871375 0.273060 -1.265555 5 7 0 -2.120327 2.042581 0.712809 6 7 0 1.547396 -1.021881 0.237517 7 7 0 -1.811949 2.737048 -0.404611 8 7 0 -3.473006 3.764852 0.721299 9 7 0 8.646049 0.961573 -1.665539 10 6 0 -1.558781 -0.215591 -0.141356 11 6 0 -0.888445 -1.567467 0.262998 12 6 0 -1.430073 0.804262 1.015046 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806243 -2.524842 -0.929116 15 6 0 0.476068 -1.387615 0.873745 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518173 -0.259380 -1.770197 18 6 0 2.649623 -0.972641 1.061988 19 6 0 -5.304879 -1.123487 0.181529 20 6 0 -4.850659 -0.472856 -2.110417 21 6 0 -3.111906 2.667150 1.367499 22 6 0 2.402367 -1.318563 2.368226 23 6 0 -5.723345 -0.901797 -1.122328 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653389 3.757816 -0.355673 26 6 0 5.123526 -0.588489 1.258132 27 6 0 4.012533 -0.142305 -0.838903 28 6 0 6.332666 -0.196605 0.707983 29 6 0 5.216835 0.251301 -1.400574 30 6 0 6.386791 0.227278 -0.628470 31 6 0 7.632062 0.631934 -1.200407 32 1 0 -1.531293 -2.011220 1.029344 33 1 0 -0.370850 1.027309 1.166607 34 1 0 -1.849754 0.411555 1.941046 35 1 0 -0.150373 -2.115441 -1.698757 36 1 0 -1.797041 -2.689000 -1.360404 37 1 0 -0.407153 -3.490124 -0.606775 38 1 0 -1.063171 1.229308 -1.327848 39 1 0 -2.812917 0.067713 -2.525797 40 1 0 -5.990691 -1.460188 0.949708 41 1 0 -5.210854 -0.312628 -3.120344 42 1 0 -3.526567 2.297238 2.294923 43 1 0 3.085494 -1.356988 3.204657 44 1 0 -2.666584 4.519251 -1.123500 45 1 0 5.103905 -0.920214 2.290945 46 1 0 3.102740 -0.125542 -1.428274 47 1 0 7.237930 -0.218771 1.305236 48 1 0 5.258006 0.578688 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128346 4.803022 7 N 5.937862 4.750811 6.550338 2.774372 1.351300 8 N 7.162865 4.990998 6.397779 4.786302 2.189984 9 N 9.353281 12.851138 15.796475 9.550676 11.078807 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257454 9.977697 4.400756 5.653840 19 C 6.535787 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107913 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143444 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636236 11.137370 5.196568 6.605736 25 C 7.079827 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722201 12.439755 6.561258 7.726144 27 C 4.975674 8.068266 11.082543 4.920073 6.692795 28 C 6.079266 9.998247 13.545097 7.484227 8.744545 29 C 6.293515 9.431194 12.304507 6.089746 7.842768 30 C 6.767551 10.322413 13.489059 7.286217 8.801443 31 C 8.192396 11.712853 14.749167 8.511256 10.037898 32 H 2.768475 2.335638 6.072308 3.304540 4.108583 33 H 3.280477 3.894756 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059617 35 H 4.381663 4.951596 6.939523 2.532280 5.194758 36 H 4.783734 3.902345 5.447985 3.104778 5.175962 37 H 3.818120 4.597137 7.066979 3.848512 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323782 3.855951 40 H 6.937095 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461619 6.134076 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188430 6.698279 44 H 8.013485 6.389354 7.120201 4.612276 3.131186 45 H 4.435788 8.692563 12.674610 7.055251 7.966065 46 H 4.905846 7.453330 10.162599 3.997369 6.046935 47 H 6.778647 10.853235 14.536706 8.521250 9.645810 48 H 7.116989 9.911680 12.426773 6.247250 8.153869 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682321 12.665973 0.000000 10 C 3.231406 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427777 1.547233 13 C 4.673094 3.425791 4.413727 11.829572 1.535099 14 C 3.026473 5.382754 7.028211 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522447 4.315646 4.695327 12.928533 2.577940 17 C 5.502028 3.708721 4.733290 12.225792 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853256 5.239070 5.248140 14.226297 3.868046 20 C 6.837348 4.737829 5.279651 13.580009 3.844457 21 C 6.049373 2.198897 1.323978 12.262048 3.605418 22 C 2.314934 6.472794 7.941882 7.775207 4.817182 23 C 7.397788 5.390300 5.499145 14.499887 4.333218 24 C 2.453921 6.697902 8.592389 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713754 4.126992 26 C 3.744087 7.869226 9.650913 4.833086 6.837459 27 C 2.830059 6.511825 8.586816 4.834392 5.615290 28 C 4.878651 8.728055 10.575658 3.510943 7.937045 29 C 4.215343 7.521614 9.610449 3.512008 6.907430 30 C 5.072482 8.577202 10.561814 2.592093 7.972799 31 C 6.467294 9.708457 11.697464 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956697 2.732893 4.161228 9.451446 2.160266 34 H 4.061697 3.303249 3.920119 11.111790 2.194169 35 H 2.797757 5.289830 7.174567 9.319129 2.831703 36 H 4.064221 5.509606 6.985309 11.066974 2.767778 37 H 3.259649 6.386861 7.987360 10.143917 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934198 39 H 5.275931 3.553409 4.964694 11.525924 2.708999 40 H 7.584331 6.075595 5.804476 15.064482 4.730885 41 H 7.579724 5.313030 5.865507 13.991205 4.713961 42 H 6.402701 3.228132 2.152452 12.870192 4.015215 43 H 3.358863 7.333000 8.684137 7.746891 5.836769 44 H 7.093246 2.103200 2.150051 11.871249 4.960903 45 H 4.108000 8.274698 9.898335 5.633974 7.127690 46 H 2.448955 5.778969 7.937019 5.653883 4.836739 47 H 5.845271 9.672681 11.442657 3.493067 8.914862 48 H 4.844356 7.665602 9.815219 3.495149 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570813 7.049672 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704365 8.343394 6.610271 4.731302 27 C 5.221576 5.827098 7.066211 5.376358 4.121959 28 C 7.363541 7.833017 9.447714 7.685363 5.978773 29 C 6.584059 7.093827 8.336220 6.648813 5.507581 30 C 7.546184 8.008584 9.450226 7.707418 6.308817 31 C 8.920648 9.330607 10.749538 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467612 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939331 6.406798 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359227 6.877108 8.609988 6.919066 4.862489 46 H 4.568272 5.232662 6.222533 4.613670 3.713695 47 H 8.303206 8.732989 10.430752 8.661352 6.875694 48 H 7.046913 7.528455 8.586649 6.976523 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774564 4.309845 6.821777 4.537024 4.997880 22 C 6.661479 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805586 1.470261 9.271655 9.174085 25 C 4.907326 4.345871 7.246304 5.580870 5.079933 26 C 9.131703 9.162863 2.511223 10.497472 10.528289 27 C 8.122976 7.588975 2.482009 9.424339 8.960033 28 C 10.328024 10.157970 3.780524 11.686262 11.536311 29 C 9.444109 8.757727 3.762024 10.728446 10.118435 30 C 10.474147 9.982419 4.273626 11.797280 11.356348 31 C 11.819735 11.200306 5.702437 13.128430 12.564514 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556736 3.846055 4.094836 5.575695 4.996022 36 H 3.357627 3.005541 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496373 5.577598 38 H 4.024287 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706032 4.802246 7.096307 4.396611 5.369699 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794192 4.896808 7.949799 6.364290 5.537628 45 H 9.253812 9.553523 2.745284 10.622323 10.893368 46 H 7.362244 6.631087 2.669138 8.618319 7.990151 47 H 11.258331 11.187211 4.656184 12.625502 12.564444 48 H 9.784755 8.841063 4.629541 11.014230 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810688 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934559 0.000000 26 C 8.856268 3.028204 11.109427 1.403498 9.054012 27 C 7.969873 3.776492 9.769569 1.403040 7.738150 28 C 9.891209 4.411627 12.214530 2.425657 9.875120 29 C 9.103103 4.958786 11.004299 2.426308 8.679164 30 C 10.008103 5.219717 12.172679 2.803571 9.708963 31 C 11.232502 6.624899 13.443412 4.232401 10.783098 32 H 4.949731 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648763 3.870787 34 H 2.647583 4.610458 5.110172 6.051153 4.137416 35 H 6.406698 4.867427 5.732645 4.897982 6.524118 36 H 6.152940 5.780640 4.320491 6.397099 6.580597 37 H 7.008957 4.632462 5.935246 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624170 3.141221 39 H 4.690866 7.285081 3.373465 7.429856 4.283894 40 H 5.049442 8.513264 2.162547 9.985745 6.330021 41 H 5.781470 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944901 5.170809 8.200654 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471832 44 H 3.135867 8.483306 6.223467 8.496757 1.081442 45 H 9.012297 2.731843 11.352538 2.165178 9.437381 46 H 7.364599 4.040697 8.865436 2.146876 7.025950 47 H 10.744838 5.071702 13.204327 3.408799 10.789349 48 H 9.427034 5.900526 11.158072 3.409678 8.775918 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727769 4.960253 6.829746 6.197970 7.037617 34 H 7.077647 6.511627 8.297127 7.818490 8.630009 35 H 6.236087 4.686406 7.176638 5.873441 7.026262 36 H 7.691756 6.364649 8.751137 7.605356 8.718687 37 H 6.518111 5.549360 7.615840 6.801295 7.744496 38 H 6.947437 5.280450 7.802323 6.356120 7.549511 39 H 8.816793 7.033952 9.704066 8.110287 9.394676 40 H 11.152614 10.246972 12.390327 11.578500 12.591277 41 H 11.227046 9.502887 12.162336 10.583588 11.874608 42 H 9.177498 8.521166 10.292819 9.710285 10.540666 43 H 2.921151 4.322642 4.257229 5.323285 5.301069 44 H 9.614936 8.149951 10.323766 8.968861 10.031435 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255477 0.000000 34 H 9.991103 2.608152 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596616 3.460217 3.486849 39 H 10.543841 4.313183 4.529720 4.582422 3.541087 40 H 13.949171 4.494019 6.149577 4.651186 6.446164 41 H 13.019941 5.800370 6.602956 6.118750 5.556934 42 H 11.811248 4.913819 3.583904 2.548084 6.842507 43 H 6.635637 5.145360 4.667422 5.392692 5.923644 44 H 11.008145 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841622 5.918608 7.088683 6.704754 46 H 4.597874 5.574041 4.486458 6.013983 3.823036 47 H 2.675311 8.954790 7.711386 9.131680 8.198070 48 H 2.675982 8.049683 6.697022 8.348040 6.086836 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160634 4.704100 2.417850 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359050 4.690390 43 H 6.815657 5.592482 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148536 45 H 8.005249 6.735947 7.466520 9.319500 11.188412 46 H 5.530260 4.930986 4.381840 6.019709 9.493501 47 H 9.738499 8.532575 8.828269 10.760038 13.291499 48 H 7.848835 7.210287 6.450139 8.087602 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814443 4.166837 9.292445 0.000000 45 H 11.663853 9.210704 2.258236 10.081008 0.000000 46 H 8.486104 7.979961 4.793830 7.412968 4.297529 47 H 13.212373 11.098838 4.705961 11.244867 2.453101 48 H 10.529125 10.123510 6.345219 8.946773 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687610117 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 3382 2813. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 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 0.000000537 -0.000002858 -0.000001965 2 9 0.000000361 -0.000002057 -0.000000430 3 9 -0.000000250 0.000001373 0.000000280 4 8 -0.000000252 0.000001339 0.000000579 5 7 0.000000096 -0.000000897 0.000002818 6 7 0.000000004 -0.000000266 -0.000001321 7 7 -0.000000108 0.000000409 0.000003452 8 7 0.000000087 -0.000000970 0.000004952 9 7 -0.000000337 0.000002059 -0.000000594 10 6 0.000000005 0.000000097 0.000000173 11 6 0.000000134 -0.000000374 -0.000001427 12 6 0.000000222 -0.000001214 0.000001272 13 6 -0.000000078 0.000000430 0.000000155 14 6 -0.000000119 0.000000974 -0.000002556 15 6 0.000000253 -0.000000924 -0.000001558 16 6 0.000000126 -0.000000652 -0.000000039 17 6 -0.000000363 0.000001851 0.000000501 18 6 0.000000214 -0.000001132 -0.000001560 19 6 0.000000057 -0.000000372 -0.000000072 20 6 -0.000000404 0.000002187 0.000000562 21 6 0.000000132 -0.000001542 0.000003658 22 6 0.000000512 -0.000002584 -0.000001807 23 6 -0.000000204 0.000001068 0.000000219 24 6 0.000000127 -0.000000470 -0.000001315 25 6 -0.000000225 0.000000306 0.000004874 26 6 0.000000351 -0.000001261 -0.000001575 27 6 -0.000000144 0.000001033 -0.000000945 28 6 0.000000139 -0.000000587 -0.000001531 29 6 -0.000000147 0.000001658 -0.000000585 30 6 -0.000000042 0.000000874 -0.000000992 31 6 -0.000000493 0.000001428 -0.000000621 32 1 0.000000278 -0.000001208 -0.000001819 33 1 0.000000219 -0.000001332 0.000001312 34 1 0.000000374 -0.000002214 0.000000920 35 1 -0.000000289 0.000001854 -0.000002215 36 1 -0.000000199 0.000001435 -0.000002523 37 1 -0.000000032 0.000000641 -0.000003695 38 1 -0.000000316 0.000001437 0.000001670 39 1 -0.000000503 0.000002714 0.000000751 40 1 0.000000231 -0.000001242 -0.000000308 41 1 -0.000000620 0.000003299 0.000000808 42 1 0.000000406 -0.000002664 0.000003357 43 1 0.000000701 -0.000003501 -0.000002016 44 1 -0.000000337 0.000001144 0.000005654 45 1 0.000000478 -0.000002420 -0.000001933 46 1 -0.000000296 0.000001621 -0.000000668 47 1 0.000000239 -0.000001273 -0.000001594 48 1 -0.000000525 0.000002785 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000033 Search for a local minimum. Step number 79 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 79 DE= -2.86D-11 DEPred=-4.28D-12 R= 6.69D+00 Trust test= 6.69D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00190 0.00252 0.00333 0.00515 Eigenvalues --- 0.00597 0.00976 0.01306 0.01476 0.01496 Eigenvalues --- 0.01804 0.01919 0.01964 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02158 0.02165 0.02173 Eigenvalues --- 0.02183 0.02192 0.02203 0.02210 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02471 Eigenvalues --- 0.02506 0.02704 0.02914 0.03885 0.04778 Eigenvalues --- 0.04900 0.04953 0.05315 0.05597 0.05630 Eigenvalues --- 0.05692 0.05895 0.06186 0.06719 0.06996 Eigenvalues --- 0.07508 0.08195 0.08607 0.09338 0.12428 Eigenvalues --- 0.14590 0.15191 0.15639 0.15967 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16036 0.16109 0.16134 0.16977 0.17366 Eigenvalues --- 0.18009 0.18784 0.20092 0.21878 0.21983 Eigenvalues --- 0.22645 0.22758 0.23378 0.23772 0.24140 Eigenvalues --- 0.24167 0.24647 0.24764 0.24935 0.25023 Eigenvalues --- 0.25119 0.25765 0.25866 0.26304 0.26967 Eigenvalues --- 0.27323 0.28362 0.29220 0.29523 0.31043 Eigenvalues --- 0.32281 0.32885 0.33824 0.34439 0.34491 Eigenvalues --- 0.34526 0.34549 0.34823 0.34997 0.35344 Eigenvalues --- 0.35396 0.35414 0.35463 0.35479 0.35542 Eigenvalues --- 0.35575 0.35622 0.35699 0.36024 0.36070 Eigenvalues --- 0.36331 0.41337 0.41998 0.42358 0.42553 Eigenvalues --- 0.42940 0.44141 0.44905 0.45679 0.46246 Eigenvalues --- 0.46619 0.46904 0.47324 0.47485 0.47600 Eigenvalues --- 0.47839 0.48774 0.49341 0.50178 0.52167 Eigenvalues --- 0.53178 0.54411 0.55935 0.56895 0.61280 Eigenvalues --- 0.63966 0.66754 1.26312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.84565289D-12. 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=T Rises=F RFO-DIIS coefs: 0.37810 0.62190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 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-3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.369064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717529 2.571038 2 9 0 -3.569025 -1.119701 1.742115 3 9 0 -7.011741 -1.113250 -1.426520 4 8 0 -0.871374 0.273073 -1.265546 5 7 0 -2.120338 2.042581 0.712822 6 7 0 1.547399 -1.021878 0.237517 7 7 0 -1.811957 2.737056 -0.404593 8 7 0 -3.473029 3.764844 0.721311 9 7 0 8.646058 0.961541 -1.665553 10 6 0 -1.558781 -0.215585 -0.141351 11 6 0 -0.888443 -1.567461 0.263000 12 6 0 -1.430081 0.804264 1.015055 13 6 0 -3.037042 -0.461439 -0.474263 14 6 0 -0.806238 -2.524833 -0.929117 15 6 0 0.476070 -1.387606 0.873747 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518168 -0.259372 -1.770198 18 6 0 2.649626 -0.972634 1.061988 19 6 0 -5.304877 -1.123495 0.181517 20 6 0 -4.850653 -0.472851 -2.110424 21 6 0 -3.111926 2.667141 1.367508 22 6 0 2.402369 -1.318548 2.368228 23 6 0 -5.723340 -0.901799 -1.122340 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653404 3.757818 -0.355655 26 6 0 5.123527 -0.588470 1.258135 27 6 0 4.012541 -0.142330 -0.838913 28 6 0 6.332669 -0.196595 0.707983 29 6 0 5.216844 0.251268 -1.400587 30 6 0 6.386797 0.227262 -0.628478 31 6 0 7.632070 0.631910 -1.200418 32 1 0 -1.531289 -2.011217 1.029345 33 1 0 -0.370859 1.027314 1.166621 34 1 0 -1.849763 0.411552 1.941053 35 1 0 -0.150371 -2.115427 -1.698757 36 1 0 -1.797036 -2.688993 -1.360404 37 1 0 -0.407144 -3.490114 -0.606778 38 1 0 -1.063172 1.229320 -1.327835 39 1 0 -2.812911 0.067727 -2.525794 40 1 0 -5.990691 -1.460201 0.949693 41 1 0 -5.210845 -0.312619 -3.120351 42 1 0 -3.526591 2.297222 2.294927 43 1 0 3.085495 -1.356971 3.204659 44 1 0 -2.666599 4.519257 -1.123479 45 1 0 5.103903 -0.920174 2.290954 46 1 0 3.102750 -0.125580 -1.428288 47 1 0 7.237930 -0.218747 1.305240 48 1 0 5.258019 0.578635 -2.434082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081988 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128347 4.803032 7 N 5.937852 4.750812 6.550340 2.774374 1.351300 8 N 7.162857 4.990995 6.397770 4.786300 2.189984 9 N 9.353281 12.851149 15.796473 9.550681 11.078836 10 C 3.865286 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678384 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091805 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653848 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832681 6.107905 4.205307 1.342362 22 C 1.712523 6.007420 10.152228 5.143438 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636244 11.137370 5.196568 6.605750 25 C 7.079817 5.387875 6.623380 4.018331 2.089938 26 C 4.704441 8.722207 12.439755 6.561254 7.726149 27 C 4.975674 8.068277 11.082543 4.920081 6.692826 28 C 6.079267 9.998254 13.545096 7.484225 8.744556 29 C 6.293515 9.431205 12.304507 6.089755 7.842802 30 C 6.767551 10.322423 13.489058 7.286220 8.801467 31 C 8.192396 11.712863 14.749166 8.511261 10.037925 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280466 3.894758 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349141 3.355398 2.059616 35 H 4.381667 4.951593 6.939516 2.532282 5.194759 36 H 4.783737 3.902338 5.447980 3.104783 5.175962 37 H 3.818127 4.597134 7.066977 3.848514 5.940294 38 H 5.212526 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937100 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461613 6.134065 4.881017 2.132005 43 H 2.447238 6.817475 11.111319 6.188423 6.698277 44 H 8.013474 6.389354 7.120199 4.612277 3.131186 45 H 4.435788 8.692567 12.674610 7.055244 7.966058 46 H 4.905847 7.453343 10.162600 3.997383 6.046977 47 H 6.778647 10.853242 14.536705 8.521246 9.645815 48 H 7.116990 9.911693 12.426772 6.247263 8.153912 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953521 2.254588 0.000000 9 N 7.612265 10.682348 12.666013 0.000000 10 C 3.231409 2.975144 4.500260 10.384968 0.000000 11 C 2.496324 4.452800 5.943367 10.050964 1.562185 12 C 3.578372 2.428357 3.609010 10.427798 1.547233 13 C 4.673095 3.425793 4.413722 11.829576 1.535099 14 C 3.026469 5.382757 7.028208 10.101636 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695322 12.928539 2.577940 17 C 5.502027 3.708721 4.733283 12.225792 2.548383 18 C 1.377346 5.984846 7.748978 6.865691 4.442054 19 C 6.853259 5.239072 5.248133 14.226301 3.868046 20 C 6.837347 4.737830 5.279643 13.580007 3.844457 21 C 6.049384 2.198897 1.323978 12.262085 3.605415 22 C 2.314934 6.472789 7.941883 7.775208 4.817180 23 C 7.397789 5.390301 5.499137 14.499887 4.333218 24 C 2.453921 6.697913 8.592408 5.395663 5.551381 25 C 6.390938 1.323776 1.353400 11.713788 4.126991 26 C 3.744088 7.869226 9.650922 4.833085 6.837459 27 C 2.830058 6.511856 8.586853 4.834392 5.615300 28 C 4.878651 8.728062 10.575674 3.510943 7.937047 29 C 4.215343 7.521648 9.610492 3.512008 6.907440 30 C 5.072482 8.577223 10.561846 2.592093 7.972806 31 C 6.467294 9.708482 11.697501 1.163263 9.290404 32 H 3.329280 4.968002 6.101484 10.939751 2.143730 33 H 2.956710 2.732891 4.161229 9.451472 2.160266 34 H 4.061707 3.303249 3.920119 11.111812 2.194169 35 H 2.797754 5.289832 7.174564 9.319120 2.831702 36 H 4.064218 5.509610 6.985305 11.066965 2.767779 37 H 3.259642 6.386863 7.987357 10.143900 3.502204 38 H 3.785934 1.919979 4.054046 9.718791 1.934199 39 H 5.275929 3.553410 4.964687 11.525922 2.708999 40 H 7.584334 6.075597 5.804470 15.064487 4.730885 41 H 7.579722 5.313031 5.865498 13.991200 4.713961 42 H 6.402713 3.228132 2.152452 12.870231 4.015211 43 H 3.358863 7.332994 8.684137 7.746892 5.836767 44 H 7.093254 2.103200 2.150051 11.871284 4.960903 45 H 4.108001 8.274686 9.898330 5.633974 7.127687 46 H 2.448953 5.779013 7.937068 5.653882 4.836754 47 H 5.845272 9.672681 11.442666 3.493067 8.914862 48 H 4.844355 7.665648 9.815275 3.495149 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104631 1.395821 3.821704 4.490068 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840972 5.828233 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436772 22 C 3.914509 4.585311 6.196901 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570826 7.049675 5.332990 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171912 6.704369 8.343394 6.610271 4.731302 27 C 5.221575 5.827124 7.066217 5.376345 4.121958 28 C 7.363541 7.833026 9.447715 7.685361 5.978773 29 C 6.584058 7.093853 8.336226 6.648800 5.507580 30 C 7.546183 8.008603 9.450230 7.707410 6.308817 31 C 8.920647 9.330627 10.749542 9.013527 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092273 3.427713 5.616219 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101404 2.874430 3.939324 6.406793 5.623078 43 H 4.948722 5.464040 7.198743 5.796344 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359229 6.877104 8.609986 6.919072 4.862490 46 H 4.568271 5.232695 6.222541 4.613651 3.713694 47 H 8.303206 8.732994 10.430752 8.661353 6.875694 48 H 7.046911 7.528488 8.586657 6.976506 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774558 4.309839 6.821788 4.537018 4.997872 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805585 1.470261 9.271658 9.174083 25 C 4.907324 4.345868 7.246311 5.580868 5.079929 26 C 9.131706 9.162860 2.511223 10.497475 10.528286 27 C 8.122983 7.588977 2.482009 9.424343 8.960033 28 C 10.328028 10.157968 3.780524 11.686265 11.536308 29 C 9.444116 8.757729 3.762024 10.728451 10.118435 30 C 10.474153 9.982419 4.273626 11.797284 11.356347 31 C 11.819741 11.200305 5.702437 13.128434 12.564512 32 H 2.737831 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624096 5.471833 5.749615 34 H 2.893107 4.123966 4.788865 4.170150 5.118786 35 H 4.556731 3.846051 4.094835 5.575688 4.996016 36 H 3.357621 3.005542 5.346650 4.139233 3.846867 37 H 4.534870 4.633542 4.297247 5.496370 5.577597 38 H 4.024288 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706024 4.802238 7.096320 4.396602 5.369689 43 H 7.580034 8.340402 2.220076 8.921449 9.592404 44 H 5.794191 4.896806 7.949804 6.364289 5.537625 45 H 9.253814 9.553520 2.745285 10.622325 10.893366 46 H 7.362253 6.631091 2.669138 8.618324 7.990152 47 H 11.258334 11.187208 4.656184 12.625504 12.564441 48 H 9.784764 8.841066 4.629541 11.014235 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075052 8.853524 0.000000 24 C 7.810707 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632438 7.934574 0.000000 26 C 8.856278 3.028204 11.109427 1.403498 9.054015 27 C 7.969909 3.776493 9.769571 1.403040 7.738185 28 C 9.891225 4.411627 12.214530 2.425657 9.875131 29 C 9.103143 4.958787 11.004301 2.426308 8.679204 30 C 10.008133 5.219718 12.172679 2.803571 9.708990 31 C 11.232536 6.624900 13.443412 4.232401 10.783130 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200444 3.825927 6.132690 4.648778 3.870787 34 H 2.647582 4.610461 5.110173 6.051167 4.137415 35 H 6.406696 4.867429 5.732638 4.897978 6.524118 36 H 6.152934 5.780641 4.320486 6.397096 6.580597 37 H 7.008954 4.632464 5.935244 5.357774 7.592185 38 H 3.678260 5.671198 5.128457 5.624173 3.141222 39 H 4.690860 7.285077 3.373465 7.429853 4.283891 40 H 5.049436 8.513270 2.162547 9.985749 6.330020 41 H 5.781462 9.439143 2.145188 9.847406 5.545494 42 H 1.081154 6.944907 5.170798 8.200675 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471828 44 H 3.135867 8.483302 6.223465 8.496770 1.081442 45 H 9.012294 2.731842 11.352538 2.165178 9.437371 46 H 7.364643 4.040698 8.865439 2.146876 7.025997 47 H 10.744848 5.071702 13.204327 3.408799 10.789353 48 H 9.427084 5.900527 11.158073 3.409678 8.775971 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141431 8.077002 7.520686 8.393763 33 H 5.727775 4.960285 6.829757 6.198002 7.037640 34 H 7.077654 6.511651 8.297138 7.818516 8.630028 35 H 6.236089 4.686393 7.176637 5.873428 7.026255 36 H 7.691757 6.364639 8.751135 7.605345 8.718680 37 H 6.518110 5.549339 7.615835 6.801274 7.744482 38 H 6.947434 5.280466 7.802323 6.356137 7.549520 39 H 8.816788 7.033952 9.704061 8.110286 9.394673 40 H 11.152618 10.246977 12.390332 11.578506 12.591282 41 H 11.227042 9.502884 12.162332 10.583585 11.874604 42 H 9.177510 8.521202 10.292838 9.710325 10.540698 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614937 8.149986 10.323775 8.968902 10.031462 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355003 3.255475 0.000000 34 H 9.991124 2.608149 1.779345 0.000000 35 H 8.268167 3.059467 4.258619 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529434 1.776223 37 H 9.053864 2.475427 4.853187 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486851 39 H 10.543839 4.313186 4.529719 4.582422 3.541083 40 H 13.949176 4.494021 6.149578 4.651187 6.446158 41 H 13.019936 5.800374 6.602955 6.118750 5.556928 42 H 11.811283 4.913814 3.583907 2.548084 6.842503 43 H 6.635638 5.145360 4.667419 5.392694 5.923646 44 H 11.008177 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841623 5.918603 7.088681 6.704761 46 H 4.597874 5.574039 4.486500 6.014014 3.823015 47 H 2.675311 8.954791 7.711391 9.131687 8.198072 48 H 2.675982 8.049680 6.697061 8.348070 6.086818 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160639 4.704101 2.417849 0.000000 40 H 4.942997 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419901 7.186383 4.509241 5.359043 4.690381 43 H 6.815658 5.592485 6.666622 8.346200 9.352683 44 H 7.264374 8.337994 3.665572 4.669477 7.148535 45 H 8.005254 6.735955 7.466510 9.319494 11.188415 46 H 5.530244 4.930956 4.381866 6.019712 9.493507 47 H 9.738500 8.532574 8.828266 10.760032 13.291503 48 H 7.848820 7.210258 6.450164 8.087604 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.484545 7.609233 0.000000 44 H 5.814440 4.166836 9.292439 0.000000 45 H 11.663849 9.210705 2.258234 10.080996 0.000000 46 H 8.486102 7.980005 4.793832 7.413016 4.297529 47 H 13.212368 11.098852 4.705960 11.244868 2.453101 48 H 10.529122 10.123558 6.345221 8.946829 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684877269 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 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 0.000000565 -0.000002849 -0.000002001 2 9 0.000000381 -0.000002039 -0.000000474 3 9 -0.000000265 0.000001369 0.000000281 4 8 -0.000000268 0.000001362 0.000000573 5 7 0.000000108 -0.000000880 0.000002743 6 7 0.000000150 -0.000000206 -0.000001378 7 7 -0.000000193 0.000000352 0.000003530 8 7 0.000000044 -0.000000860 0.000004938 9 7 -0.000000346 0.000002066 -0.000000584 10 6 -0.000000008 0.000000090 0.000000162 11 6 0.000000082 -0.000000319 -0.000001473 12 6 0.000000157 -0.000001143 0.000001278 13 6 -0.000000092 0.000000418 0.000000184 14 6 -0.000000114 0.000000966 -0.000002551 15 6 0.000000180 -0.000001024 -0.000001441 16 6 0.000000102 -0.000000673 -0.000000020 17 6 -0.000000339 0.000001846 0.000000525 18 6 0.000000218 -0.000001144 -0.000001497 19 6 0.000000119 -0.000000359 -0.000000046 20 6 -0.000000439 0.000002180 0.000000553 21 6 0.000000252 -0.000001660 0.000003706 22 6 0.000000535 -0.000002587 -0.000001861 23 6 -0.000000191 0.000001085 0.000000204 24 6 0.000000121 -0.000000471 -0.000001320 25 6 -0.000000163 0.000000291 0.000004808 26 6 0.000000255 -0.000001292 -0.000001577 27 6 -0.000000167 0.000001011 -0.000000869 28 6 0.000000144 -0.000000655 -0.000001356 29 6 -0.000000312 0.000001669 -0.000000686 30 6 -0.000000123 0.000000856 -0.000000963 31 6 -0.000000250 0.000001505 -0.000000738 32 1 0.000000259 -0.000001205 -0.000001822 33 1 0.000000214 -0.000001330 0.000001316 34 1 0.000000380 -0.000002242 0.000000938 35 1 -0.000000281 0.000001862 -0.000002217 36 1 -0.000000202 0.000001442 -0.000002521 37 1 -0.000000030 0.000000642 -0.000003685 38 1 -0.000000289 0.000001418 0.000001677 39 1 -0.000000505 0.000002697 0.000000740 40 1 0.000000220 -0.000001236 -0.000000318 41 1 -0.000000615 0.000003298 0.000000805 42 1 0.000000392 -0.000002667 0.000003378 43 1 0.000000674 -0.000003494 -0.000002041 44 1 -0.000000344 0.000001152 0.000005645 45 1 0.000000489 -0.000002429 -0.000001964 46 1 -0.000000280 0.000001647 -0.000000663 47 1 0.000000280 -0.000001281 -0.000001601 48 1 -0.000000505 0.000002823 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000014 Search for a local minimum. Step number 80 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 80 DE= 2.73D-11 DEPred=-8.37D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00235 0.00273 0.00336 0.00515 Eigenvalues --- 0.00595 0.00976 0.01310 0.01476 0.01492 Eigenvalues --- 0.01803 0.01904 0.01961 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02160 0.02162 0.02173 Eigenvalues --- 0.02183 0.02191 0.02203 0.02209 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02470 Eigenvalues --- 0.02506 0.02706 0.02908 0.03882 0.04779 Eigenvalues --- 0.04864 0.04953 0.05309 0.05596 0.05625 Eigenvalues --- 0.05693 0.05890 0.06197 0.06720 0.06999 Eigenvalues --- 0.07490 0.08139 0.08604 0.09338 0.12374 Eigenvalues --- 0.14573 0.14958 0.15665 0.15968 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16012 0.16012 Eigenvalues --- 0.16036 0.16109 0.16129 0.16971 0.17375 Eigenvalues --- 0.17944 0.18709 0.20163 0.21771 0.21981 Eigenvalues --- 0.22593 0.22718 0.23380 0.23706 0.24154 Eigenvalues --- 0.24163 0.24639 0.24775 0.24937 0.25025 Eigenvalues --- 0.25107 0.25771 0.25869 0.26283 0.26961 Eigenvalues --- 0.27358 0.28336 0.29290 0.29522 0.30868 Eigenvalues --- 0.32246 0.32874 0.33924 0.34438 0.34491 Eigenvalues --- 0.34528 0.34549 0.34830 0.34987 0.35326 Eigenvalues --- 0.35396 0.35411 0.35458 0.35481 0.35541 Eigenvalues --- 0.35573 0.35621 0.35694 0.36021 0.36047 Eigenvalues --- 0.36364 0.41347 0.42038 0.42331 0.42366 Eigenvalues --- 0.42929 0.44094 0.44905 0.45658 0.46257 Eigenvalues --- 0.46635 0.46969 0.47317 0.47501 0.47603 Eigenvalues --- 0.47819 0.48788 0.49275 0.50222 0.52096 Eigenvalues --- 0.53139 0.54344 0.55868 0.56861 0.61323 Eigenvalues --- 0.64011 0.66766 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.71521081D-13. 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: 0.82508 0.17492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 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1.85471 A18 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 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0.00000 1.92750 A55 2.14419 0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 -0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 -0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 -0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 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D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.705733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717545 2.571034 2 9 0 -3.569021 -1.119695 1.742119 3 9 0 -7.011747 -1.113244 -1.426506 4 8 0 -0.871375 0.273063 -1.265553 5 7 0 -2.120329 2.042580 0.712814 6 7 0 1.547396 -1.021880 0.237516 7 7 0 -1.811950 2.737050 -0.404605 8 7 0 -3.473010 3.764850 0.721305 9 7 0 8.646051 0.961566 -1.665542 10 6 0 -1.558781 -0.215589 -0.141355 11 6 0 -0.888445 -1.567466 0.262997 12 6 0 -1.430075 0.804262 1.015048 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806242 -2.524840 -0.929119 15 6 0 0.476068 -1.387614 0.873744 16 6 0 -3.968786 -0.897417 0.469187 17 6 0 -3.518173 -0.259377 -1.770197 18 6 0 2.649624 -0.972640 1.061987 19 6 0 -5.304879 -1.123489 0.181526 20 6 0 -4.850659 -0.472853 -2.110418 21 6 0 -3.111910 2.667148 1.367503 22 6 0 2.402367 -1.318562 2.368225 23 6 0 -5.723345 -0.901796 -1.122331 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653391 3.757817 -0.355666 26 6 0 5.123524 -0.588475 1.258136 27 6 0 4.012536 -0.142320 -0.838908 28 6 0 6.332665 -0.196593 0.707986 29 6 0 5.216839 0.251284 -1.400580 30 6 0 6.386792 0.227275 -0.628472 31 6 0 7.632064 0.631929 -1.200409 32 1 0 -1.531292 -2.011220 1.029343 33 1 0 -0.370851 1.027309 1.166611 34 1 0 -1.849756 0.411553 1.941048 35 1 0 -0.150372 -2.115437 -1.698759 36 1 0 -1.797040 -2.688997 -1.360406 37 1 0 -0.407151 -3.490122 -0.606778 38 1 0 -1.063171 1.229312 -1.327844 39 1 0 -2.812916 0.067718 -2.525796 40 1 0 -5.990691 -1.460191 0.949704 41 1 0 -5.210853 -0.312623 -3.120345 42 1 0 -3.526571 2.297234 2.294926 43 1 0 3.085494 -1.356989 3.204656 44 1 0 -2.666587 4.519253 -1.123492 45 1 0 5.103902 -0.920187 2.290952 46 1 0 3.102746 -0.125567 -1.428283 47 1 0 7.237927 -0.218749 1.305243 48 1 0 5.258012 0.578659 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803024 7 N 5.937861 4.750811 6.550339 2.774373 1.351300 8 N 7.162863 4.990998 6.397778 4.786302 2.189984 9 N 9.353281 12.851140 15.796475 9.550677 11.078813 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400756 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832684 6.107912 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143443 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196569 6.605738 25 C 7.079825 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722200 12.439754 6.561255 7.726139 27 C 4.975674 8.068270 11.082544 4.920078 6.692807 28 C 6.079266 9.998247 13.545096 7.484226 8.744543 29 C 6.293515 9.431197 12.304508 6.089751 7.842780 30 C 6.767551 10.322415 13.489059 7.286218 8.801448 31 C 8.192396 11.712855 14.749167 8.511257 10.037904 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939523 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104779 5.175962 37 H 3.818121 4.597136 7.066978 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461618 6.134074 4.881019 2.132005 43 H 2.447238 6.817470 11.111316 6.188429 6.698279 44 H 8.013483 6.389355 7.120201 4.612276 3.131186 45 H 4.435788 8.692561 12.674609 7.055247 7.966054 46 H 4.905846 7.453336 10.162601 3.997377 6.046955 47 H 6.778647 10.853234 14.536705 8.521247 9.645804 48 H 7.116989 9.911685 12.426774 6.247257 8.153887 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682326 12.665981 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427781 1.547233 13 C 4.673094 3.425792 4.413727 11.829573 1.535099 14 C 3.026473 5.382755 7.028211 10.101643 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928534 2.577940 17 C 5.502028 3.708721 4.733289 12.225792 2.548383 18 C 1.377346 5.984842 7.748969 6.865691 4.442052 19 C 6.853257 5.239071 5.248139 14.226298 3.868046 20 C 6.837348 4.737829 5.279650 13.580009 3.844457 21 C 6.049375 2.198897 1.323978 12.262056 3.605418 22 C 2.314934 6.472793 7.941882 7.775208 4.817181 23 C 7.397789 5.390300 5.499144 14.499887 4.333218 24 C 2.453921 6.697904 8.592392 5.395662 5.551378 25 C 6.390930 1.323776 1.353400 11.713761 4.126992 26 C 3.744088 7.869220 9.650908 4.833085 6.837457 27 C 2.830058 6.511838 8.586830 4.834392 5.615294 28 C 4.878651 8.728051 10.575655 3.510943 7.937044 29 C 4.215343 7.521627 9.610464 3.512008 6.907434 30 C 5.072482 8.577207 10.561820 2.592093 7.972801 31 C 6.467294 9.708462 11.697472 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451452 2.160266 34 H 4.061699 3.303249 3.920119 11.111794 2.194169 35 H 2.797757 5.289830 7.174567 9.319126 2.831703 36 H 4.064220 5.509606 6.985309 11.066971 2.767778 37 H 3.259648 6.386862 7.987360 10.143913 3.502204 38 H 3.785932 1.919978 4.054046 9.718782 1.934198 39 H 5.275931 3.553409 4.964693 11.525924 2.708999 40 H 7.584332 6.075596 5.804476 15.064483 4.730885 41 H 7.579724 5.313030 5.865506 13.991205 4.713961 42 H 6.402703 3.228132 2.152452 12.870200 4.015214 43 H 3.358863 7.333000 8.684137 7.746891 5.836769 44 H 7.093247 2.103200 2.150051 11.871257 4.960903 45 H 4.108001 8.274686 9.898322 5.633974 7.127687 46 H 2.448954 5.778990 7.937042 5.653882 4.836746 47 H 5.845271 9.672673 11.442649 3.493067 8.914860 48 H 4.844355 7.665622 9.815241 3.495149 7.235748 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806241 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171912 6.704361 8.343393 6.610273 4.731302 27 C 5.221576 5.827108 7.066214 5.376352 4.121958 28 C 7.363541 7.833015 9.447713 7.685365 5.978773 29 C 6.584059 7.093836 8.336223 6.648808 5.507581 30 C 7.546184 8.008588 9.450227 7.707416 6.308817 31 C 8.920648 9.330611 10.749539 9.013533 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939330 6.406797 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359229 6.877100 8.609985 6.919073 4.862490 46 H 4.568271 5.232677 6.222538 4.613660 3.713694 47 H 8.303206 8.732984 10.430750 8.661355 6.875694 48 H 7.046912 7.528468 8.586653 6.976515 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309844 6.821779 4.537023 4.997879 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271656 9.174085 25 C 4.907326 4.345871 7.246305 5.580870 5.079932 26 C 9.131702 9.162861 2.511223 10.497472 10.528288 27 C 8.122979 7.588977 2.482009 9.424341 8.960034 28 C 10.328024 10.157969 3.780524 11.686262 11.536310 29 C 9.444112 8.757729 3.762024 10.728448 10.118436 30 C 10.474149 9.982419 4.273626 11.797281 11.356349 31 C 11.819736 11.200306 5.702437 13.128431 12.564514 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749616 34 H 2.893106 4.123966 4.788857 4.170149 5.118785 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802244 7.096309 4.396610 5.369697 43 H 7.580031 8.340403 2.220076 8.921445 9.592405 44 H 5.794192 4.896808 7.949799 6.364291 5.537628 45 H 9.253811 9.553521 2.745285 10.622322 10.893367 46 H 7.362248 6.631091 2.669138 8.618322 7.990154 47 H 11.258330 11.187210 4.656184 12.625501 12.564442 48 H 9.784759 8.841066 4.629541 11.014233 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810692 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632440 7.934562 0.000000 26 C 8.856264 3.028204 11.109426 1.403498 9.054006 27 C 7.969886 3.776493 9.769571 1.403040 7.738164 28 C 9.891207 4.411627 12.214530 2.425657 9.875116 29 C 9.103117 4.958786 11.004301 2.426308 8.679179 30 C 10.008109 5.219718 12.172679 2.803571 9.708969 31 C 11.232509 6.624899 13.443412 4.232401 10.783105 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648765 3.870787 34 H 2.647583 4.610458 5.110172 6.051156 4.137416 35 H 6.406698 4.867427 5.732645 4.897981 6.524118 36 H 6.152939 5.780640 4.320491 6.397098 6.580597 37 H 7.008957 4.632463 5.935245 5.357781 7.592185 38 H 3.678260 5.671203 5.128457 5.624171 3.141221 39 H 4.690865 7.285080 3.373465 7.429856 4.283894 40 H 5.049442 8.513265 2.162547 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944902 5.170807 8.200657 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471832 44 H 3.135867 8.483305 6.223467 8.496759 1.081442 45 H 9.012285 2.731842 11.352537 2.165178 9.437367 46 H 7.364619 4.040698 8.865439 2.146876 7.025973 47 H 10.744831 5.071702 13.204326 3.408799 10.789341 48 H 9.427054 5.900527 11.158074 3.409678 8.775940 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520686 8.393764 33 H 5.727765 4.960265 6.829744 6.197981 7.037622 34 H 7.077645 6.511636 8.297126 7.818499 8.630013 35 H 6.236090 4.686400 7.176639 5.873435 7.026260 36 H 7.691759 6.364644 8.751138 7.605351 8.718685 37 H 6.518115 5.549351 7.615842 6.801287 7.744493 38 H 6.947434 5.280458 7.802320 6.356127 7.549514 39 H 8.816792 7.033954 9.704064 8.110288 9.394676 40 H 11.152614 10.246974 12.390327 11.578502 12.591278 41 H 11.227045 9.502888 12.162335 10.583589 11.874608 42 H 9.177494 8.521178 10.292818 9.710298 10.540672 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614929 8.149965 10.323762 8.968876 10.031441 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354984 3.255476 0.000000 34 H 9.991107 2.608151 1.779345 0.000000 35 H 8.268173 3.059467 4.258615 4.745711 0.000000 36 H 9.998106 2.498180 4.714950 4.529435 1.776223 37 H 9.053876 2.475426 4.853185 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313184 4.529720 4.582422 3.541087 40 H 13.949172 4.494020 6.149578 4.651186 6.446164 41 H 13.019940 5.800371 6.602956 6.118750 5.556934 42 H 11.811255 4.913819 3.583905 2.548084 6.842507 43 H 6.635638 5.145359 4.667422 5.392693 5.923643 44 H 11.008152 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841623 5.918598 7.088675 6.704760 46 H 4.597874 5.574039 4.486476 6.013997 3.823024 47 H 2.675311 8.954791 7.711380 9.131676 8.198074 48 H 2.675982 8.049681 6.697037 8.348051 6.086827 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359049 4.690389 43 H 6.815657 5.592482 6.666628 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669479 7.148536 45 H 8.005254 6.735957 7.466513 9.319497 11.188411 46 H 5.530251 4.930971 4.381854 6.019713 9.493505 47 H 9.738502 8.532580 8.828265 10.760036 13.291498 48 H 7.848827 7.210274 6.450151 8.087605 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663852 9.210694 2.258234 10.080994 0.000000 46 H 8.486106 7.979981 4.793832 7.412992 4.297529 47 H 13.212372 11.098832 4.705960 11.244857 2.453101 48 H 10.529126 10.123528 6.345221 8.946796 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686752233 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3484 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1622 718. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 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 0.000000603 -0.000002834 -0.000001950 2 9 0.000000362 -0.000002046 -0.000000483 3 9 -0.000000260 0.000001368 0.000000272 4 8 -0.000000271 0.000001379 0.000000585 5 7 0.000000219 -0.000000789 0.000002545 6 7 0.000000177 -0.000000233 -0.000001389 7 7 -0.000000275 0.000000355 0.000003725 8 7 -0.000000064 -0.000000737 0.000004905 9 7 -0.000000321 0.000002061 -0.000000599 10 6 -0.000000009 0.000000151 0.000000149 11 6 0.000000106 -0.000000365 -0.000001488 12 6 0.000000128 -0.000001082 0.000001291 13 6 -0.000000072 0.000000403 0.000000217 14 6 -0.000000125 0.000000964 -0.000002545 15 6 0.000000127 -0.000001003 -0.000001469 16 6 0.000000125 -0.000000675 0.000000009 17 6 -0.000000376 0.000001856 0.000000472 18 6 0.000000308 -0.000001138 -0.000001397 19 6 0.000000069 -0.000000365 -0.000000104 20 6 -0.000000435 0.000002180 0.000000561 21 6 0.000000282 -0.000001821 0.000003744 22 6 0.000000502 -0.000002563 -0.000001938 23 6 -0.000000163 0.000001076 0.000000245 24 6 0.000000083 -0.000000474 -0.000001328 25 6 -0.000000025 0.000000184 0.000004735 26 6 0.000000212 -0.000001281 -0.000001602 27 6 -0.000000149 0.000001001 -0.000000828 28 6 0.000000142 -0.000000648 -0.000001365 29 6 -0.000000320 0.000001659 -0.000000682 30 6 -0.000000104 0.000000851 -0.000000973 31 6 -0.000000297 0.000001500 -0.000000714 32 1 0.000000258 -0.000001212 -0.000001811 33 1 0.000000214 -0.000001350 0.000001314 34 1 0.000000380 -0.000002245 0.000000942 35 1 -0.000000276 0.000001867 -0.000002225 36 1 -0.000000208 0.000001439 -0.000002521 37 1 -0.000000025 0.000000638 -0.000003687 38 1 -0.000000297 0.000001398 0.000001675 39 1 -0.000000501 0.000002712 0.000000744 40 1 0.000000236 -0.000001240 -0.000000312 41 1 -0.000000611 0.000003299 0.000000814 42 1 0.000000356 -0.000002670 0.000003414 43 1 0.000000655 -0.000003494 -0.000002060 44 1 -0.000000364 0.000001171 0.000005660 45 1 0.000000498 -0.000002418 -0.000001957 46 1 -0.000000273 0.000001641 -0.000000673 47 1 0.000000280 -0.000001276 -0.000001598 48 1 -0.000000499 0.000002807 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000030 Search for a local minimum. Step number 81 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 81 DE= 1.55D-11 DEPred=-1.71D-12 R=-9.06D+00 Trust test=-9.06D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00039 0.00196 0.00254 0.00330 0.00518 Eigenvalues --- 0.00596 0.00975 0.01300 0.01476 0.01495 Eigenvalues --- 0.01803 0.01923 0.01961 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02159 0.02164 0.02173 Eigenvalues --- 0.02183 0.02192 0.02203 0.02209 0.02231 Eigenvalues --- 0.02242 0.02261 0.02269 0.02298 0.02469 Eigenvalues --- 0.02506 0.02705 0.02914 0.03886 0.04792 Eigenvalues --- 0.04892 0.04959 0.05316 0.05598 0.05632 Eigenvalues --- 0.05693 0.05898 0.06179 0.06720 0.06996 Eigenvalues --- 0.07516 0.08188 0.08614 0.09342 0.12434 Eigenvalues --- 0.14612 0.15255 0.15670 0.15966 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16013 Eigenvalues --- 0.16034 0.16108 0.16136 0.16992 0.17373 Eigenvalues --- 0.17965 0.18782 0.20166 0.21908 0.21982 Eigenvalues --- 0.22651 0.22764 0.23383 0.23763 0.24130 Eigenvalues --- 0.24174 0.24653 0.24764 0.24937 0.25021 Eigenvalues --- 0.25121 0.25768 0.25867 0.26365 0.26980 Eigenvalues --- 0.27368 0.28387 0.29210 0.29524 0.31051 Eigenvalues --- 0.32318 0.32896 0.33819 0.34439 0.34492 Eigenvalues --- 0.34522 0.34549 0.34825 0.35004 0.35359 Eigenvalues --- 0.35396 0.35421 0.35468 0.35493 0.35546 Eigenvalues --- 0.35575 0.35622 0.35689 0.36009 0.36069 Eigenvalues --- 0.36319 0.41350 0.41986 0.42364 0.42564 Eigenvalues --- 0.42948 0.44177 0.44907 0.45677 0.46260 Eigenvalues --- 0.46641 0.46970 0.47341 0.47482 0.47613 Eigenvalues --- 0.47821 0.48783 0.49191 0.50262 0.52202 Eigenvalues --- 0.53174 0.54337 0.55934 0.56920 0.61316 Eigenvalues --- 0.64073 0.66759 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.19229692D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.89411106D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005546 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04309 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 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D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.675349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717511 2.571035 2 9 0 -3.569027 -1.119724 1.742103 3 9 0 -7.011734 -1.113256 -1.426543 4 8 0 -0.871374 0.273099 -1.265532 5 7 0 -2.120356 2.042579 0.712848 6 7 0 1.547404 -1.021872 0.237512 7 7 0 -1.811975 2.737068 -0.404558 8 7 0 -3.473057 3.764834 0.721350 9 7 0 8.646075 0.961486 -1.665574 10 6 0 -1.558783 -0.215574 -0.141346 11 6 0 -0.888439 -1.567451 0.262992 12 6 0 -1.430093 0.804263 1.015072 13 6 0 -3.037041 -0.461433 -0.474265 14 6 0 -0.806230 -2.524812 -0.929133 15 6 0 0.476074 -1.387596 0.873741 16 6 0 -3.968786 -0.897430 0.469171 17 6 0 -3.518165 -0.259353 -1.770200 18 6 0 2.649629 -0.972625 1.061985 19 6 0 -5.304875 -1.123510 0.181500 20 6 0 -4.850647 -0.472836 -2.110432 21 6 0 -3.111950 2.667126 1.367537 22 6 0 2.402368 -1.318532 2.368226 23 6 0 -5.723335 -0.901801 -1.122356 24 6 0 3.944644 -0.566127 0.496862 25 6 0 -2.653427 3.757825 -0.355613 26 6 0 5.123519 -0.588396 1.258154 27 6 0 4.012563 -0.142415 -0.838943 28 6 0 6.332664 -0.196535 0.707998 29 6 0 5.216869 0.251168 -1.400622 30 6 0 6.386809 0.227235 -0.628491 31 6 0 7.632084 0.631867 -1.200435 32 1 0 -1.531283 -2.011217 1.029334 33 1 0 -0.370872 1.027318 1.166644 34 1 0 -1.849777 0.411539 1.941063 35 1 0 -0.150366 -2.115397 -1.698770 36 1 0 -1.797028 -2.688973 -1.360420 37 1 0 -0.407131 -3.490094 -0.606803 38 1 0 -1.063178 1.229346 -1.327814 39 1 0 -2.812907 0.067759 -2.525790 40 1 0 -5.990689 -1.460229 0.949669 41 1 0 -5.210837 -0.312594 -3.120358 42 1 0 -3.526617 2.297194 2.294951 43 1 0 3.085494 -1.356958 3.204658 44 1 0 -2.666624 4.519271 -1.123428 45 1 0 5.103883 -0.920025 2.290997 46 1 0 3.102783 -0.125721 -1.428336 47 1 0 7.237914 -0.218629 1.305274 48 1 0 5.258056 0.578467 -2.434137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616121 4.273542 6.296977 0.000000 5 N 5.081972 3.627420 6.201763 2.933429 0.000000 6 N 2.562442 5.333970 8.719878 3.128350 4.803048 7 N 5.937835 4.750814 6.550339 2.774374 1.351299 8 N 7.162841 4.990997 6.397768 4.786300 2.189985 9 N 9.353283 12.851164 15.796476 9.550693 11.078885 10 C 3.865278 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094153 6.368325 2.392552 3.840874 12 C 3.678370 2.967379 6.386946 2.407376 1.449562 13 C 5.018811 2.372476 4.138827 2.419867 2.918840 14 C 3.914434 4.091799 6.383430 2.818814 5.028329 15 C 1.750525 4.145919 7.837974 3.024899 4.305048 16 C 5.229849 1.352618 3.591635 3.738088 3.481340 17 C 6.259742 3.616504 3.612793 2.746579 3.663099 18 C 2.538324 6.257467 9.977700 4.400753 5.653858 19 C 6.535790 2.334238 2.345053 4.868301 4.521904 20 C 7.404424 4.111331 2.355449 4.135806 4.663981 21 C 5.965167 3.832682 6.107903 4.205307 1.342362 22 C 1.712523 6.007422 10.152228 5.143431 5.873021 23 C 7.496825 3.590774 1.340602 4.994239 5.001881 24 C 3.979659 7.636252 11.137372 5.196572 6.605772 25 C 7.079800 5.387877 6.623379 4.018331 2.089938 26 C 4.704442 8.722206 12.439752 6.561243 7.726132 27 C 4.975675 8.068299 11.082551 4.920109 6.692903 28 C 6.079268 9.998256 13.545094 7.484219 8.744552 29 C 6.293516 9.431227 12.304514 6.089781 7.842881 30 C 6.767553 10.322436 13.489061 7.286230 8.801507 31 C 8.192398 11.712877 14.749169 8.511272 10.037970 32 H 2.768477 2.335637 6.072314 3.304541 4.108580 33 H 3.280447 3.894757 7.443636 2.595155 2.073012 34 H 3.418371 2.310881 6.349139 3.355398 2.059616 35 H 4.381674 4.951587 6.939507 2.532283 5.194760 36 H 4.783743 3.902329 5.447974 3.104788 5.175961 37 H 3.818140 4.597130 7.066973 3.848515 5.940294 38 H 5.212514 4.606712 6.393970 0.977280 2.437883 39 H 6.469514 4.494079 4.498143 2.323782 3.855946 40 H 6.937100 2.570669 2.609465 5.841141 5.225441 41 H 8.360010 5.195241 2.598711 4.755456 5.458149 42 H 5.871806 3.461614 6.134063 4.881016 2.132005 43 H 2.447237 6.817477 11.111319 6.188416 6.698272 44 H 8.013457 6.389356 7.120198 4.612277 3.131186 45 H 4.435790 8.692557 12.674605 7.055221 7.966004 46 H 4.905848 7.453374 10.162612 3.997435 6.047097 47 H 6.778648 10.853238 14.536700 8.521232 9.645789 48 H 7.116991 9.911722 12.426782 6.247303 8.154024 6 7 8 9 10 6 N 0.000000 7 N 5.082057 0.000000 8 N 6.953537 2.254588 0.000000 9 N 7.612265 10.682399 12.666077 0.000000 10 C 3.231416 2.975144 4.500260 10.384983 0.000000 11 C 2.496324 4.452800 5.943367 10.050962 1.562185 12 C 3.578387 2.428357 3.609010 10.427835 1.547233 13 C 4.673099 3.425792 4.413721 11.829587 1.535099 14 C 3.026464 5.382758 7.028208 10.101618 2.553336 15 C 1.298573 4.886928 6.493565 8.872160 2.558257 16 C 5.522455 4.315648 4.695322 12.928551 2.577940 17 C 5.502030 3.708720 4.733280 12.225797 2.548384 18 C 1.377346 5.984854 7.748989 6.865692 4.442057 19 C 6.853262 5.239072 5.248133 14.226310 3.868046 20 C 6.837349 4.737828 5.279639 13.580010 3.844457 21 C 6.049401 2.198897 1.323978 12.262142 3.605415 22 C 2.314933 6.472782 7.941878 7.775210 4.817177 23 C 7.397791 5.390301 5.499135 14.499892 4.333218 24 C 2.453921 6.697933 8.592433 5.395663 5.551388 25 C 6.390953 1.323776 1.353400 11.713849 4.126991 26 C 3.744090 7.869205 9.650900 4.833086 6.837453 27 C 2.830055 6.511939 8.586944 4.834392 5.615327 28 C 4.878652 8.728054 10.575669 3.510944 7.937045 29 C 4.215340 7.521734 9.610589 3.512008 6.907466 30 C 5.072482 8.577264 10.561895 2.592093 7.972818 31 C 6.467293 9.708529 11.697559 1.163263 9.290418 32 H 3.329279 4.968002 6.101483 10.939749 2.143730 33 H 2.956729 2.732892 4.161229 9.451515 2.160266 34 H 4.061723 3.303249 3.920118 11.111849 2.194169 35 H 2.797750 5.289833 7.174564 9.319103 2.831702 36 H 4.064214 5.509611 6.985304 11.066949 2.767780 37 H 3.259631 6.386864 7.987357 10.143870 3.502204 38 H 3.785943 1.919980 4.054046 9.718818 1.934199 39 H 5.275931 3.553407 4.964683 11.525927 2.708999 40 H 7.584337 6.075598 5.804471 15.064496 4.730884 41 H 7.579722 5.313028 5.865494 13.991200 4.713961 42 H 6.402730 3.228132 2.152453 12.870288 4.015211 43 H 3.358863 7.332986 8.684132 7.746897 5.836764 44 H 7.093269 2.103200 2.150050 11.871348 4.960903 45 H 4.108007 8.274626 9.898262 5.633974 7.127669 46 H 2.448947 5.779145 7.937206 5.653882 4.836798 47 H 5.845274 9.672650 11.442633 3.493068 8.914853 48 H 4.844351 7.665773 9.815414 3.495149 7.235792 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072614 0.000000 15 C 1.505741 2.908211 3.875162 2.487553 0.000000 16 C 3.159110 3.104630 1.395820 3.821699 4.490069 17 C 3.572178 3.639926 1.397055 3.632394 4.921108 18 C 3.675613 4.450131 5.912665 4.279814 2.220807 19 C 4.439441 4.407390 2.451824 4.840966 5.828234 20 C 4.746622 4.806240 2.442609 4.686510 6.173818 21 C 4.908734 2.534391 3.631215 6.127582 5.436775 22 C 3.914509 4.585308 6.196899 4.756343 2.439030 23 C 5.073313 5.090303 2.798235 5.181643 6.530932 24 C 4.941258 5.570844 7.049680 5.332984 3.584387 25 C 5.644149 3.478340 4.238321 6.573628 6.146580 26 C 6.171915 6.704358 8.343389 6.610285 4.731305 27 C 5.221572 5.827184 7.066236 5.376311 4.121956 28 C 7.363543 7.833025 9.447713 7.685368 5.978774 29 C 6.584055 7.093913 8.336245 6.648767 5.507579 30 C 7.546182 8.008634 9.450238 7.707397 6.308817 31 C 8.920646 9.330661 10.749552 9.013511 7.719386 32 H 1.094284 2.817334 2.632480 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147221 2.575833 34 H 2.767037 1.089875 2.829397 4.236646 3.128201 35 H 2.166451 4.186532 3.545124 1.090927 2.745894 36 H 2.172283 4.240318 2.699045 1.092994 3.442680 37 H 2.164430 4.703024 4.013326 1.093136 2.718926 38 H 3.222308 2.409239 2.735583 3.784002 3.750270 39 H 3.762286 3.871991 2.130501 3.646572 4.948966 40 H 5.149367 5.092272 3.427713 5.616213 6.467616 41 H 5.630707 5.713421 3.427732 5.394065 7.032028 42 H 5.101404 2.874430 3.939323 6.406791 5.623082 43 H 4.948721 5.464036 7.198742 5.796346 3.499026 44 H 6.490940 4.461331 5.036470 7.288205 6.982572 45 H 6.359236 6.877064 8.609973 6.919106 4.862495 46 H 4.568263 5.232788 6.222572 4.613592 3.713690 47 H 8.303209 8.732976 10.430744 8.661369 6.875696 48 H 7.046905 7.528570 8.586683 6.976457 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645337 6.824347 0.000000 19 C 1.385280 2.783565 8.004509 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774558 4.309836 6.821800 4.537017 4.997869 22 C 6.661482 7.300763 1.373701 8.013826 8.566202 23 C 2.368844 2.386465 8.653491 1.387193 1.386322 24 C 7.920411 7.805588 1.470261 9.271663 9.174085 25 C 4.907325 4.345865 7.246319 5.580868 5.079927 26 C 9.131703 9.162854 2.511224 10.497473 10.528282 27 C 8.123001 7.588990 2.482009 9.424357 8.960042 28 C 10.328028 10.157964 3.780524 11.686265 11.536305 29 C 9.444134 8.757742 3.762024 10.728465 10.118444 30 C 10.474163 9.982423 4.273627 11.797291 11.356349 31 C 11.819752 11.200311 5.702438 13.128443 12.564515 32 H 2.737832 3.854104 4.308105 3.968229 4.821091 33 H 4.139578 4.492886 3.624107 5.471832 5.749615 34 H 2.893106 4.123965 4.788877 4.170149 5.118784 35 H 4.556725 3.846046 4.094835 5.575681 4.996010 36 H 3.357613 3.005543 5.346649 4.139225 3.846866 37 H 4.534867 4.633542 4.297242 5.496366 5.577597 38 H 4.024288 2.904977 4.934040 5.079956 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654795 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706023 4.802235 7.096333 4.396600 5.369685 43 H 7.580034 8.340399 2.220076 8.921450 9.592403 44 H 5.794191 4.896804 7.949812 6.364290 5.537623 45 H 9.253804 9.553509 2.745287 10.622318 10.893357 46 H 7.362280 6.631115 2.669137 8.618345 7.990169 47 H 11.258329 11.187200 4.656185 12.625500 12.564433 48 H 9.784789 8.841086 4.629541 11.014254 10.168378 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075050 8.853524 0.000000 24 C 7.810731 2.539041 9.808383 0.000000 25 C 2.090242 7.664840 5.632436 7.934596 0.000000 26 C 8.856260 3.028204 11.109424 1.403498 9.053992 27 C 7.969992 3.776495 9.769581 1.403040 7.738275 28 C 9.891222 4.411627 12.214528 2.425657 9.875123 29 C 9.103230 4.958789 11.004310 2.426309 8.679300 30 C 10.008178 5.219720 12.172683 2.803571 9.709037 31 C 11.232588 6.624902 13.443417 4.232401 10.783185 32 H 4.949725 4.212607 4.840855 5.688373 6.038139 33 H 3.200444 3.825921 6.132689 4.648802 3.870787 34 H 2.647582 4.610461 5.110171 6.051187 4.137415 35 H 6.406695 4.867433 5.732631 4.897974 6.524118 36 H 6.152932 5.780643 4.320480 6.397091 6.580597 37 H 7.008953 4.632469 5.935241 5.357761 7.592185 38 H 3.678260 5.671191 5.128457 5.624184 3.141222 39 H 4.690856 7.285074 3.373465 7.429854 4.283887 40 H 5.049437 8.513272 2.162547 9.985755 6.330021 41 H 5.781458 9.439140 2.145188 9.847406 5.545491 42 H 1.081154 6.944906 5.170795 8.200700 3.149823 43 H 7.614236 1.080627 9.824749 2.948850 8.471821 44 H 3.135867 8.483294 6.223464 8.496792 1.081442 45 H 9.012234 2.731841 11.352532 2.165179 9.437303 46 H 7.364768 4.040701 8.865455 2.146876 7.026138 47 H 10.744820 5.071702 13.204321 3.408799 10.789317 48 H 9.427207 5.900530 11.158087 3.409678 8.776112 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141426 8.077004 7.520680 8.393762 33 H 5.727760 4.960359 6.829756 6.198074 7.037677 34 H 7.077647 6.511707 8.297140 7.818572 8.630060 35 H 6.236104 4.686357 7.176645 5.873392 7.026242 36 H 7.691770 6.364609 8.751142 7.605314 8.718668 37 H 6.518129 5.549283 7.615843 6.801218 7.744458 38 H 6.947419 5.280518 7.802316 6.356188 7.549542 39 H 8.816781 7.033965 9.704056 8.110299 9.394677 40 H 11.152617 10.246991 12.390333 11.578519 12.591290 41 H 11.227037 9.502891 12.162327 10.583590 11.874604 42 H 9.177496 8.521281 10.292838 9.710409 10.540743 43 H 2.921149 4.322648 4.257230 5.323292 5.301074 44 H 9.614911 8.150079 10.323765 8.969003 10.031510 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393327 1.084141 3.873121 2.147597 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794134 0.000000 33 H 8.355044 3.255472 0.000000 34 H 9.991158 2.608147 1.779345 0.000000 35 H 8.268151 3.059467 4.258624 4.745713 0.000000 36 H 9.998086 2.498179 4.714954 4.529431 1.776223 37 H 9.053836 2.475427 4.853188 4.878072 1.774293 38 H 8.716696 4.034416 2.596617 3.460217 3.486852 39 H 10.543843 4.313190 4.529719 4.582421 3.541081 40 H 13.949185 4.494022 6.149578 4.651186 6.446150 41 H 13.019936 5.800378 6.602955 6.118748 5.556922 42 H 11.811336 4.913812 3.583907 2.548083 6.842502 43 H 6.635643 5.145359 4.667413 5.392694 5.923650 44 H 11.008235 6.969265 4.765359 5.189587 7.119086 45 H 4.581513 6.841632 5.918553 7.088647 6.704796 46 H 4.597874 5.574030 4.486614 6.014096 3.822947 47 H 2.675311 8.954794 7.711371 9.131674 8.198091 48 H 2.675983 8.049672 6.697158 8.348145 6.086764 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986581 4.819063 0.000000 39 H 3.160644 4.704103 2.417847 0.000000 40 H 4.942986 6.141586 6.058144 4.950946 0.000000 41 H 4.516488 6.284112 4.774293 2.499650 4.300041 42 H 6.419897 7.186381 4.509241 5.359040 4.690380 43 H 6.815660 5.592489 6.666614 8.346196 9.352686 44 H 7.264376 8.337994 3.665573 4.669473 7.148536 45 H 8.005286 6.736006 7.466474 9.319481 11.188410 46 H 5.530192 4.930864 4.381956 6.019736 9.493527 47 H 9.738516 8.532598 8.828245 10.760022 13.291500 48 H 7.848773 7.210179 6.450240 8.087624 11.922277 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.484543 7.609232 0.000000 44 H 5.814436 4.166837 9.292430 0.000000 45 H 11.663842 9.210649 2.258226 10.080924 0.000000 46 H 8.486115 7.980121 4.793838 7.413163 4.297530 47 H 13.212360 11.098827 4.705959 11.244829 2.453099 48 H 10.529132 10.123674 6.345228 8.946980 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739914 0.0624897 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1678350824 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000002 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 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 0.000000504 -0.000002841 -0.000002042 2 9 0.000000386 -0.000002052 -0.000000402 3 9 -0.000000270 0.000001365 0.000000294 4 8 -0.000000332 0.000001310 0.000000560 5 7 -0.000000057 -0.000000956 0.000003081 6 7 0.000000022 -0.000000215 -0.000001391 7 7 0.000000013 0.000000352 0.000003259 8 7 0.000000142 -0.000001097 0.000005039 9 7 -0.000000374 0.000002067 -0.000000559 10 6 0.000000004 -0.000000001 0.000000190 11 6 0.000000060 -0.000000284 -0.000001401 12 6 0.000000217 -0.000001250 0.000001267 13 6 -0.000000123 0.000000456 0.000000063 14 6 -0.000000096 0.000000984 -0.000002541 15 6 0.000000290 -0.000001039 -0.000001474 16 6 0.000000092 -0.000000641 -0.000000153 17 6 -0.000000256 0.000001826 0.000000647 18 6 0.000000019 -0.000001141 -0.000001697 19 6 0.000000151 -0.000000367 0.000000030 20 6 -0.000000406 0.000002191 0.000000545 21 6 0.000000156 -0.000001483 0.000003673 22 6 0.000000581 -0.000002641 -0.000001673 23 6 -0.000000249 0.000001086 0.000000169 24 6 0.000000209 -0.000000451 -0.000001318 25 6 -0.000000348 0.000000487 0.000004864 26 6 0.000000406 -0.000001305 -0.000001539 27 6 -0.000000185 0.000001066 -0.000000969 28 6 0.000000196 -0.000000625 -0.000001475 29 6 -0.000000202 0.000001703 -0.000000659 30 6 -0.000000134 0.000000842 -0.000000888 31 6 -0.000000340 0.000001467 -0.000000719 32 1 0.000000281 -0.000001186 -0.000001859 33 1 0.000000194 -0.000001286 0.000001314 34 1 0.000000408 -0.000002206 0.000000898 35 1 -0.000000288 0.000001848 -0.000002213 36 1 -0.000000181 0.000001443 -0.000002520 37 1 -0.000000038 0.000000653 -0.000003686 38 1 -0.000000263 0.000001432 0.000001704 39 1 -0.000000521 0.000002684 0.000000749 40 1 0.000000198 -0.000001236 -0.000000328 41 1 -0.000000630 0.000003298 0.000000778 42 1 0.000000471 -0.000002635 0.000003251 43 1 0.000000738 -0.000003500 -0.000001970 44 1 -0.000000317 0.000001128 0.000005622 45 1 0.000000450 -0.000002443 -0.000001947 46 1 -0.000000292 0.000001654 -0.000000657 47 1 0.000000239 -0.000001288 -0.000001614 48 1 -0.000000524 0.000002828 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000046 Search for a local minimum. Step number 82 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 82 DE= -4.09D-12 DEPred=-9.68D-12 R= 4.23D-01 Trust test= 4.23D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00041 0.00240 0.00270 0.00336 0.00514 Eigenvalues --- 0.00593 0.00975 0.01307 0.01478 0.01494 Eigenvalues --- 0.01805 0.01910 0.01959 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02174 Eigenvalues --- 0.02183 0.02191 0.02203 0.02209 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02506 0.02710 0.02911 0.03883 0.04790 Eigenvalues --- 0.04876 0.04956 0.05314 0.05595 0.05623 Eigenvalues --- 0.05693 0.05897 0.06206 0.06717 0.07003 Eigenvalues --- 0.07500 0.08173 0.08590 0.09340 0.12379 Eigenvalues --- 0.14513 0.14960 0.15659 0.15968 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16012 0.16013 Eigenvalues --- 0.16032 0.16108 0.16131 0.16988 0.17362 Eigenvalues --- 0.17945 0.18732 0.20181 0.21716 0.21980 Eigenvalues --- 0.22595 0.22712 0.23388 0.23702 0.24137 Eigenvalues --- 0.24154 0.24642 0.24771 0.24934 0.25021 Eigenvalues --- 0.25112 0.25776 0.25868 0.26251 0.26954 Eigenvalues --- 0.27374 0.28322 0.29288 0.29524 0.30912 Eigenvalues --- 0.32239 0.32866 0.33866 0.34439 0.34491 Eigenvalues --- 0.34524 0.34550 0.34830 0.34996 0.35358 Eigenvalues --- 0.35396 0.35419 0.35454 0.35478 0.35541 Eigenvalues --- 0.35577 0.35627 0.35697 0.36018 0.36065 Eigenvalues --- 0.36336 0.41349 0.41984 0.42302 0.42382 Eigenvalues --- 0.42935 0.44038 0.44903 0.45665 0.46258 Eigenvalues --- 0.46639 0.46949 0.47313 0.47490 0.47610 Eigenvalues --- 0.47807 0.48788 0.49227 0.50180 0.52284 Eigenvalues --- 0.53141 0.54313 0.55873 0.56863 0.61362 Eigenvalues --- 0.64041 0.66733 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.71360686D-12. 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=T Rises=F RFO-DIIS coefs: 0.21175 0.78825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003782 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.316391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717522 2.571039 2 9 0 -3.569026 -1.119708 1.742112 3 9 0 -7.011739 -1.113254 -1.426527 4 8 0 -0.871374 0.273079 -1.265541 5 7 0 -2.120343 2.042581 0.712828 6 7 0 1.547400 -1.021876 0.237516 7 7 0 -1.811960 2.737059 -0.404584 8 7 0 -3.473037 3.764841 0.721318 9 7 0 8.646062 0.961526 -1.665560 10 6 0 -1.558782 -0.215582 -0.141349 11 6 0 -0.888442 -1.567458 0.262999 12 6 0 -1.430085 0.804264 1.015060 13 6 0 -3.037042 -0.461438 -0.474263 14 6 0 -0.806236 -2.524828 -0.929119 15 6 0 0.476071 -1.387602 0.873747 16 6 0 -3.968786 -0.897424 0.469179 17 6 0 -3.518167 -0.259367 -1.770199 18 6 0 2.649627 -0.972631 1.061988 19 6 0 -5.304877 -1.123501 0.181512 20 6 0 -4.850651 -0.472848 -2.110426 21 6 0 -3.111935 2.667137 1.367513 22 6 0 2.402369 -1.318542 2.368228 23 6 0 -5.723339 -0.901801 -1.122345 24 6 0 3.944640 -0.566127 0.496865 25 6 0 -2.653409 3.757820 -0.355646 26 6 0 5.123526 -0.588457 1.258138 27 6 0 4.012545 -0.142346 -0.838919 28 6 0 6.332669 -0.196586 0.707984 29 6 0 5.216850 0.251248 -1.400595 30 6 0 6.386800 0.227255 -0.628482 31 6 0 7.632073 0.631898 -1.200424 32 1 0 -1.531287 -2.011216 1.029344 33 1 0 -0.370863 1.027316 1.166628 34 1 0 -1.849769 0.411549 1.941056 35 1 0 -0.150369 -2.115420 -1.698759 36 1 0 -1.797034 -2.688988 -1.360406 37 1 0 -0.407140 -3.490109 -0.606782 38 1 0 -1.063172 1.229327 -1.327828 39 1 0 -2.812909 0.067735 -2.525793 40 1 0 -5.990691 -1.460211 0.949685 41 1 0 -5.210842 -0.312613 -3.120353 42 1 0 -3.526602 2.297215 2.294930 43 1 0 3.085495 -1.356965 3.204660 44 1 0 -2.666603 4.519261 -1.123468 45 1 0 5.103901 -0.920147 2.290961 46 1 0 3.102757 -0.125606 -1.428297 47 1 0 7.237929 -0.218728 1.305244 48 1 0 5.258026 0.578602 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751025 4.678951 0.000000 4 O 4.616128 4.273542 6.296977 0.000000 5 N 5.081984 3.627421 6.201765 2.933429 0.000000 6 N 2.562442 5.333966 8.719877 3.128347 4.803037 7 N 5.937847 4.750815 6.550342 2.774373 1.351299 8 N 7.162853 4.990998 6.397770 4.786299 2.189985 9 N 9.353281 12.851153 15.796474 9.550684 11.078849 10 C 3.865284 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678381 2.967380 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914428 4.091802 6.383433 2.818813 5.028329 15 C 1.750525 4.145918 7.837973 3.024901 4.305047 16 C 5.229851 1.352618 3.591635 3.738087 3.481341 17 C 6.259745 3.616504 3.612793 2.746579 3.663100 18 C 2.538324 6.257463 9.977699 4.400754 5.653852 19 C 6.535791 2.334237 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663982 21 C 5.965179 3.832682 6.107904 4.205306 1.342362 22 C 1.712523 6.007422 10.152228 5.143436 5.873025 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636247 11.137370 5.196569 6.605757 25 C 7.079812 5.387878 6.623382 4.018330 2.089938 26 C 4.704441 8.722209 12.439754 6.561252 7.726149 27 C 4.975674 8.068283 11.082544 4.920086 6.692843 28 C 6.079267 9.998256 13.545096 7.484224 8.744559 29 C 6.293515 9.431211 12.304508 6.089760 7.842820 30 C 6.767552 10.322427 13.489058 7.286222 8.801478 31 C 8.192396 11.712867 14.749166 8.511263 10.037938 32 H 2.768477 2.335638 6.072313 3.304541 4.108581 33 H 3.280460 3.894758 7.443636 2.595155 2.073012 34 H 3.418381 2.310881 6.349140 3.355398 2.059616 35 H 4.381669 4.951590 6.939512 2.532282 5.194759 36 H 4.783739 3.902334 5.447977 3.104785 5.175961 37 H 3.818130 4.597132 7.066975 3.848514 5.940294 38 H 5.212522 4.606713 6.393971 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323781 3.855947 40 H 6.937101 2.570669 2.609464 5.841141 5.225442 41 H 8.360012 5.195241 2.598711 4.755455 5.458150 42 H 5.871819 3.461614 6.134062 4.881016 2.132005 43 H 2.447238 6.817477 11.111320 6.188421 6.698276 44 H 8.013469 6.389357 7.120202 4.612276 3.131186 45 H 4.435788 8.692567 12.674610 7.055239 7.966051 46 H 4.905847 7.453349 10.162602 3.997393 6.047002 47 H 6.778647 10.853243 14.536704 8.521244 9.645814 48 H 7.116990 9.911700 12.426773 6.247271 8.153937 6 7 8 9 10 6 N 0.000000 7 N 5.082046 0.000000 8 N 6.953525 2.254588 0.000000 9 N 7.612265 10.682360 12.666030 0.000000 10 C 3.231411 2.975144 4.500259 10.384972 0.000000 11 C 2.496324 4.452799 5.943366 10.050963 1.562185 12 C 3.578377 2.428356 3.609010 10.427809 1.547233 13 C 4.673096 3.425794 4.413722 11.829579 1.535099 14 C 3.026468 5.382757 7.028208 10.101631 2.553336 15 C 1.298573 4.886927 6.493564 8.872161 2.558257 16 C 5.522452 4.315649 4.695323 12.928542 2.577940 17 C 5.502028 3.708722 4.733281 12.225792 2.548383 18 C 1.377346 5.984848 7.748982 6.865691 4.442055 19 C 6.853259 5.239074 5.248134 14.226303 3.868046 20 C 6.837348 4.737831 5.279641 13.580007 3.844457 21 C 6.049389 2.198897 1.323978 12.262101 3.605415 22 C 2.314933 6.472787 7.941883 7.775208 4.817179 23 C 7.397789 5.390303 5.499137 14.499888 4.333218 24 C 2.453921 6.697918 8.592415 5.395663 5.551383 25 C 6.390941 1.323776 1.353400 11.713803 4.126991 26 C 3.744088 7.869224 9.650921 4.833086 6.837459 27 C 2.830058 6.511873 8.586873 4.834392 5.615306 28 C 4.878651 8.728062 10.575677 3.510944 7.937048 29 C 4.215342 7.521666 9.610514 3.512008 6.907446 30 C 5.072482 8.577233 10.561860 2.592093 7.972809 31 C 6.467293 9.708493 11.697517 1.163263 9.290408 32 H 3.329280 4.968002 6.101484 10.939751 2.143730 33 H 2.956716 2.732891 4.161229 9.451485 2.160266 34 H 4.061713 3.303249 3.920119 11.111823 2.194169 35 H 2.797753 5.289832 7.174564 9.319115 2.831702 36 H 4.064216 5.509611 6.985304 11.066961 2.767779 37 H 3.259638 6.386864 7.987357 10.143892 3.502204 38 H 3.785935 1.919979 4.054045 9.718797 1.934199 39 H 5.275929 3.553409 4.964684 11.525922 2.708999 40 H 7.584335 6.075599 5.804472 15.064490 4.730885 41 H 7.579722 5.313031 5.865495 13.991199 4.713961 42 H 6.402719 3.228132 2.152452 12.870248 4.015211 43 H 3.358863 7.332990 8.684137 7.746892 5.836766 44 H 7.093257 2.103200 2.150051 11.871299 4.960903 45 H 4.108002 8.274676 9.898321 5.633974 7.127685 46 H 2.448952 5.779039 7.937096 5.653882 4.836763 47 H 5.845272 9.672677 11.442665 3.493067 8.914862 48 H 4.844354 7.665674 9.815304 3.495149 7.235764 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072616 0.000000 15 C 1.505741 2.908209 3.875161 2.487553 0.000000 16 C 3.159111 3.104631 1.395821 3.821702 4.490068 17 C 3.572177 3.639926 1.397055 3.632395 4.921108 18 C 3.675613 4.450125 5.912663 4.279814 2.220806 19 C 4.439441 4.407390 2.451824 4.840970 5.828233 20 C 4.746622 4.806241 2.442609 4.686512 6.173818 21 C 4.908734 2.534391 3.631216 6.127582 5.436774 22 C 3.914509 4.585311 6.196901 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181645 6.530932 24 C 4.941258 5.570832 7.049676 5.332988 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704370 8.343394 6.610272 4.731303 27 C 5.221575 5.827138 7.066221 5.376338 4.121958 28 C 7.363541 7.833029 9.447716 7.685361 5.978773 29 C 6.584058 7.093868 8.336230 6.648793 5.507580 30 C 7.546183 8.008612 9.450232 7.707406 6.308817 31 C 8.920647 9.330637 10.749545 9.013522 7.719387 32 H 1.094284 2.817335 2.632479 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147220 2.575832 34 H 2.767037 1.089875 2.829397 4.236647 3.128199 35 H 2.166450 4.186531 3.545127 1.090927 2.745894 36 H 2.172283 4.240319 2.699046 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.784001 3.750270 39 H 3.762286 3.871991 2.130501 3.646572 4.948967 40 H 5.149367 5.092273 3.427713 5.616216 6.467615 41 H 5.630706 5.713421 3.427732 5.394067 7.032028 42 H 5.101404 2.874430 3.939322 6.406791 5.623080 43 H 4.948722 5.464039 7.198743 5.796344 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982571 45 H 6.359230 6.877099 8.609984 6.919077 4.862491 46 H 4.568269 5.232715 6.222547 4.613639 3.713693 47 H 8.303206 8.732994 10.430751 8.661354 6.875694 48 H 7.046910 7.528507 8.586662 6.976496 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645335 6.824347 0.000000 19 C 1.385280 2.783565 8.004507 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309836 6.821793 4.537018 4.997870 22 C 6.661483 7.300765 1.373701 8.013826 8.566203 23 C 2.368844 2.386465 8.653490 1.387193 1.386322 24 C 7.920407 7.805586 1.470261 9.271660 9.174084 25 C 4.907326 4.345867 7.246313 5.580870 5.079929 26 C 9.131707 9.162859 2.511223 10.497475 10.528285 27 C 8.122987 7.588979 2.482009 9.424346 8.960034 28 C 10.328029 10.157967 3.780524 11.686266 11.536308 29 C 9.444120 8.757731 3.762024 10.728454 10.118436 30 C 10.474156 9.982420 4.273626 11.797286 11.356347 31 C 11.819744 11.200306 5.702437 13.128437 12.564512 32 H 2.737831 3.854102 4.308105 3.968228 4.821090 33 H 4.139578 4.492886 3.624100 5.471833 5.749615 34 H 2.893107 4.123965 4.788870 4.170149 5.118785 35 H 4.556729 3.846049 4.094834 5.575685 4.996014 36 H 3.357617 3.005543 5.346650 4.139230 3.846867 37 H 4.534868 4.633542 4.297245 5.496368 5.577597 38 H 4.024289 2.904979 4.934037 5.079957 4.225500 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654793 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706023 4.802234 7.096326 4.396600 5.369685 43 H 7.580035 8.340401 2.220076 8.921450 9.592404 44 H 5.794193 4.896806 7.949805 6.364292 5.537626 45 H 9.253813 9.553518 2.745285 10.622324 10.893364 46 H 7.362258 6.631095 2.669138 8.618328 7.990154 47 H 11.258334 11.187207 4.656184 12.625504 12.564439 48 H 9.784769 8.841070 4.629541 11.014239 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075051 8.853525 0.000000 24 C 7.810715 2.539041 9.808381 0.000000 25 C 2.090242 7.664844 5.632439 7.934579 0.000000 26 C 8.856279 3.028204 11.109427 1.403498 9.054013 27 C 7.969928 3.776493 9.769572 1.403040 7.738204 28 C 9.891230 4.411627 12.214530 2.425657 9.875132 29 C 9.103164 4.958787 11.004302 2.426308 8.679224 30 C 10.008146 5.219718 12.172680 2.803571 9.709002 31 C 11.232551 6.624900 13.443413 4.232401 10.783143 32 H 4.949727 4.212607 4.840853 5.688374 6.038140 33 H 3.200444 3.825926 6.132690 4.648786 3.870786 34 H 2.647582 4.610463 5.110172 6.051174 4.137415 35 H 6.406695 4.867430 5.732635 4.897977 6.524117 36 H 6.152933 5.780641 4.320484 6.397094 6.580597 37 H 7.008954 4.632465 5.935243 5.357770 7.592184 38 H 3.678259 5.671195 5.128458 5.624175 3.141221 39 H 4.690857 7.285076 3.373465 7.429853 4.283889 40 H 5.049437 8.513271 2.162547 9.985751 6.330023 41 H 5.781459 9.439142 2.145188 9.847405 5.545493 42 H 1.081154 6.944909 5.170795 8.200684 3.149823 43 H 7.614240 1.080627 9.824749 2.948848 8.471825 44 H 3.135867 8.483299 6.223467 8.496775 1.081442 45 H 9.012287 2.731842 11.352537 2.165178 9.437360 46 H 7.364670 4.040699 8.865441 2.146876 7.026025 47 H 10.744848 5.071702 13.204326 3.408799 10.789349 48 H 9.427111 5.900527 11.158075 3.409678 8.776000 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141430 8.077002 7.520685 8.393763 33 H 5.727776 4.960303 6.829761 6.198020 7.037652 34 H 7.077657 6.511666 8.297143 7.818531 8.630039 35 H 6.236091 4.686385 7.176637 5.873420 7.026251 36 H 7.691758 6.364632 8.751135 7.605338 8.718677 37 H 6.518112 5.549327 7.615834 6.801261 7.744475 38 H 6.947431 5.280476 7.802322 6.356147 7.549525 39 H 8.816787 7.033954 9.704060 8.110288 9.394674 40 H 11.152619 10.246980 12.390333 11.578509 12.591284 41 H 11.227041 9.502884 12.162330 10.583585 11.874603 42 H 9.177514 8.521221 10.292845 9.710346 10.540712 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614933 8.150004 10.323775 8.968922 10.031473 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355016 3.255473 0.000000 34 H 9.991135 2.608149 1.779345 0.000000 35 H 8.268162 3.059467 4.258621 4.745712 0.000000 36 H 9.998097 2.498179 4.714953 4.529433 1.776223 37 H 9.053856 2.475427 4.853187 4.878072 1.774293 38 H 8.716677 4.034416 2.596616 3.460216 3.486851 39 H 10.543839 4.313188 4.529719 4.582421 3.541083 40 H 13.949179 4.494021 6.149578 4.651186 6.446154 41 H 13.019935 5.800376 6.602955 6.118749 5.556926 42 H 11.811300 4.913814 3.583907 2.548084 6.842502 43 H 6.635639 5.145360 4.667417 5.392696 5.923647 44 H 11.008190 6.969266 4.765358 5.189587 7.119085 45 H 4.581514 6.841625 5.918596 7.088679 6.704767 46 H 4.597874 5.574037 4.486525 6.014032 3.823001 47 H 2.675311 8.954791 7.711391 9.131689 8.198074 48 H 2.675982 8.049679 6.697084 8.348088 6.086806 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986579 4.819062 0.000000 39 H 3.160642 4.704103 2.417849 0.000000 40 H 4.942992 6.141589 6.058145 4.950946 0.000000 41 H 4.516488 6.284112 4.774295 2.499650 4.300041 42 H 6.419899 7.186382 4.509240 5.359039 4.690380 43 H 6.815658 5.592486 6.666618 8.346199 9.352685 44 H 7.264375 8.337994 3.665572 4.669475 7.148538 45 H 8.005259 6.735962 7.466503 9.319491 11.188416 46 H 5.530233 4.930937 4.381884 6.019716 9.493511 47 H 9.738502 8.532576 8.828262 10.760030 13.291503 48 H 7.848810 7.210241 6.450179 8.087607 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.484545 7.609236 0.000000 44 H 5.814440 4.166837 9.292435 0.000000 45 H 11.663848 9.210701 2.258232 10.080983 0.000000 46 H 8.486104 7.980030 4.793833 7.413044 4.297529 47 H 13.212366 11.098854 4.705960 11.244862 2.453100 48 H 10.529122 10.123585 6.345222 8.946859 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682906814 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3354 2945. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3694 2017. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 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 0.000000547 -0.000002854 -0.000001999 2 9 0.000000401 -0.000002048 -0.000000404 3 9 -0.000000230 0.000001376 0.000000292 4 8 -0.000000266 0.000001314 0.000000568 5 7 -0.000000025 -0.000000932 0.000002963 6 7 0.000000063 -0.000000241 -0.000001379 7 7 -0.000000043 0.000000419 0.000003307 8 7 0.000000121 -0.000001088 0.000005049 9 7 -0.000000381 0.000002038 -0.000000570 10 6 0.000000004 0.000000054 0.000000174 11 6 0.000000085 -0.000000318 -0.000001471 12 6 0.000000218 -0.000001273 0.000001285 13 6 -0.000000068 0.000000445 0.000000178 14 6 -0.000000100 0.000000994 -0.000002554 15 6 0.000000222 -0.000001000 -0.000001481 16 6 0.000000063 -0.000000658 -0.000000107 17 6 -0.000000332 0.000001845 0.000000536 18 6 0.000000193 -0.000001124 -0.000001574 19 6 0.000000102 -0.000000362 -0.000000064 20 6 -0.000000428 0.000002183 0.000000557 21 6 0.000000124 -0.000001446 0.000003677 22 6 0.000000526 -0.000002606 -0.000001779 23 6 -0.000000238 0.000001065 0.000000242 24 6 0.000000161 -0.000000460 -0.000001316 25 6 -0.000000256 0.000000376 0.000004843 26 6 0.000000269 -0.000001280 -0.000001569 27 6 -0.000000177 0.000001003 -0.000000887 28 6 0.000000150 -0.000000635 -0.000001368 29 6 -0.000000281 0.000001660 -0.000000689 30 6 -0.000000138 0.000000852 -0.000000947 31 6 -0.000000215 0.000001529 -0.000000753 32 1 0.000000262 -0.000001202 -0.000001824 33 1 0.000000218 -0.000001309 0.000001314 34 1 0.000000384 -0.000002218 0.000000912 35 1 -0.000000294 0.000001850 -0.000002202 36 1 -0.000000196 0.000001440 -0.000002520 37 1 -0.000000032 0.000000643 -0.000003686 38 1 -0.000000298 0.000001453 0.000001683 39 1 -0.000000501 0.000002700 0.000000736 40 1 0.000000227 -0.000001235 -0.000000327 41 1 -0.000000621 0.000003300 0.000000789 42 1 0.000000447 -0.000002652 0.000003288 43 1 0.000000696 -0.000003496 -0.000002014 44 1 -0.000000330 0.000001137 0.000005635 45 1 0.000000484 -0.000002420 -0.000001954 46 1 -0.000000288 0.000001637 -0.000000666 47 1 0.000000277 -0.000001270 -0.000001602 48 1 -0.000000502 0.000002813 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000025 Search for a local minimum. Step number 83 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 83 DE= -2.27D-12 DEPred=-2.32D-11 R= 9.82D-02 Trust test= 9.82D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00040 0.00207 0.00255 0.00331 0.00518 Eigenvalues --- 0.00597 0.00975 0.01303 0.01475 0.01496 Eigenvalues --- 0.01803 0.01923 0.01964 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02159 0.02165 0.02173 Eigenvalues --- 0.02183 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02297 0.02472 Eigenvalues --- 0.02507 0.02704 0.02912 0.03886 0.04787 Eigenvalues --- 0.04892 0.04961 0.05313 0.05597 0.05631 Eigenvalues --- 0.05693 0.05894 0.06190 0.06719 0.06984 Eigenvalues --- 0.07511 0.08199 0.08601 0.09340 0.12442 Eigenvalues --- 0.14590 0.15259 0.15665 0.15968 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16013 Eigenvalues --- 0.16035 0.16107 0.16136 0.16969 0.17375 Eigenvalues --- 0.18011 0.18763 0.20076 0.21968 0.21982 Eigenvalues --- 0.22670 0.22772 0.23383 0.23789 0.24122 Eigenvalues --- 0.24176 0.24645 0.24773 0.24935 0.25023 Eigenvalues --- 0.25126 0.25775 0.25875 0.26367 0.26962 Eigenvalues --- 0.27360 0.28378 0.29142 0.29525 0.31050 Eigenvalues --- 0.32307 0.32882 0.33711 0.34439 0.34489 Eigenvalues --- 0.34520 0.34550 0.34822 0.34989 0.35353 Eigenvalues --- 0.35396 0.35416 0.35466 0.35484 0.35547 Eigenvalues --- 0.35576 0.35624 0.35698 0.36034 0.36060 Eigenvalues --- 0.36319 0.41336 0.42011 0.42356 0.42533 Eigenvalues --- 0.42967 0.44152 0.44915 0.45680 0.46265 Eigenvalues --- 0.46632 0.46903 0.47318 0.47497 0.47597 Eigenvalues --- 0.47833 0.48780 0.49260 0.50198 0.52236 Eigenvalues --- 0.53177 0.54400 0.55941 0.56867 0.61195 Eigenvalues --- 0.64039 0.66690 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.18660543D-13. 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=T Rises=F RFO-DIIS coefs: 0.67123 0.32877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 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2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 -0.00000 -0.00000 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1.98158 0.00000 -0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 0.00000 -0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 -0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 -0.00000 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2.07330 -0.00000 -0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 0.00000 2.09151 A76 2.09911 0.00000 -0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 0.00000 2.09104 A79 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 -0.00000 0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 -0.00000 0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80053 0.00000 -0.00000 0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 -0.00000 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0.00000 0.00000 0.00214 D80 -3.13940 0.00000 -0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 -0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 -0.00000 -0.00000 -0.00000 -3.13688 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D89 -3.05957 -0.00000 -0.00002 -0.00000 -0.00002 -3.05959 D90 0.08259 -0.00000 -0.00002 -0.00000 -0.00002 0.08257 D91 0.08556 -0.00000 -0.00002 -0.00000 -0.00002 0.08554 D92 -3.05547 -0.00000 -0.00002 -0.00000 -0.00002 -3.05549 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.318589D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717549 2.571029 2 9 0 -3.569021 -1.119702 1.742116 3 9 0 -7.011747 -1.113241 -1.426509 4 8 0 -0.871376 0.273069 -1.265552 5 7 0 -2.120331 2.042579 0.712822 6 7 0 1.547397 -1.021880 0.237513 7 7 0 -1.811953 2.737053 -0.404595 8 7 0 -3.473013 3.764848 0.721320 9 7 0 8.646055 0.961555 -1.665544 10 6 0 -1.558781 -0.215588 -0.141356 11 6 0 -0.888444 -1.567466 0.262992 12 6 0 -1.430076 0.804259 1.015052 13 6 0 -3.037044 -0.461439 -0.474263 14 6 0 -0.806241 -2.524834 -0.929128 15 6 0 0.476069 -1.387615 0.873740 16 6 0 -3.968786 -0.897419 0.469184 17 6 0 -3.518173 -0.259370 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181523 20 6 0 -4.850659 -0.472846 -2.110419 21 6 0 -3.111912 2.667143 1.367514 22 6 0 2.402366 -1.318565 2.368222 23 6 0 -5.723345 -0.901793 -1.122333 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653394 3.757819 -0.355651 26 6 0 5.123518 -0.588439 1.258146 27 6 0 4.012544 -0.142357 -0.838921 28 6 0 6.332660 -0.196560 0.707996 29 6 0 5.216848 0.251245 -1.400593 30 6 0 6.386795 0.227270 -0.628474 31 6 0 7.632067 0.631921 -1.200411 32 1 0 -1.531292 -2.011223 1.029336 33 1 0 -0.370852 1.027307 1.166615 34 1 0 -1.849757 0.411547 1.941050 35 1 0 -0.150371 -2.115429 -1.698766 36 1 0 -1.797038 -2.688990 -1.360416 37 1 0 -0.407150 -3.490118 -0.606790 38 1 0 -1.063172 1.229318 -1.327839 39 1 0 -2.812917 0.067728 -2.525795 40 1 0 -5.990691 -1.460196 0.949700 41 1 0 -5.210854 -0.312611 -3.120344 42 1 0 -3.526573 2.297225 2.294935 43 1 0 3.085493 -1.356996 3.204653 44 1 0 -2.666590 4.519258 -1.123474 45 1 0 5.103890 -0.920118 2.290973 46 1 0 3.102759 -0.125631 -1.428304 47 1 0 7.237916 -0.218687 1.305262 48 1 0 5.258027 0.578590 -2.434094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128348 4.803025 7 N 5.937858 4.750812 6.550338 2.774373 1.351300 8 N 7.162860 4.990999 6.397777 4.786302 2.189984 9 N 9.353282 12.851142 15.796477 9.550681 11.078822 10 C 3.865289 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832684 6.107911 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143443 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636238 11.137371 5.196570 6.605740 25 C 7.079822 5.387876 6.623383 4.018331 2.089938 26 C 4.704442 8.722196 12.439753 6.561250 7.726123 27 C 4.975674 8.068277 11.082548 4.920089 6.692832 28 C 6.079267 9.998243 13.545095 7.484222 8.744530 29 C 6.293516 9.431204 12.304512 6.089761 7.842805 30 C 6.767552 10.322417 13.489060 7.286221 8.801454 31 C 8.192397 11.712856 14.749169 8.511261 10.037911 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595156 2.073012 34 H 3.418384 2.310880 6.349139 3.355398 2.059616 35 H 4.381664 4.951596 6.939523 2.532281 5.194759 36 H 4.783736 3.902344 5.447985 3.104778 5.175962 37 H 3.818123 4.597136 7.066979 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225441 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461618 6.134074 4.881019 2.132005 43 H 2.447238 6.817468 11.111316 6.188429 6.698278 44 H 8.013480 6.389355 7.120201 4.612277 3.131186 45 H 4.435788 8.692552 12.674606 7.055237 7.966021 46 H 4.905847 7.453347 10.162608 3.997399 6.047000 47 H 6.778647 10.853228 14.536702 8.521240 9.645781 48 H 7.116990 9.911695 12.426780 6.247273 8.153925 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612265 10.682336 12.665993 0.000000 10 C 3.231407 2.975143 4.500262 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427787 1.547233 13 C 4.673095 3.425792 4.413727 11.829575 1.535099 14 C 3.026472 5.382755 7.028211 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695327 12.928536 2.577940 17 C 5.502029 3.708720 4.733289 12.225795 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239071 5.248139 14.226300 3.868046 20 C 6.837349 4.737829 5.279649 13.580011 3.844457 21 C 6.049376 2.198897 1.323978 12.262066 3.605418 22 C 2.314934 6.472791 7.941879 7.775209 4.817181 23 C 7.397789 5.390300 5.499144 14.499889 4.333218 24 C 2.453921 6.697906 8.592394 5.395663 5.551379 25 C 6.390932 1.323776 1.353400 11.713772 4.126992 26 C 3.744089 7.869203 9.650887 4.833085 6.837452 27 C 2.830057 6.511866 8.586860 4.834392 5.615303 28 C 4.878652 8.728038 10.575639 3.510943 7.937040 29 C 4.215342 7.521655 9.610494 3.512008 6.907443 30 C 5.072482 8.577213 10.561828 2.592093 7.972803 31 C 6.467294 9.708471 11.697481 1.163263 9.290401 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451458 2.160266 34 H 4.061699 3.303249 3.920119 11.111800 2.194168 35 H 2.797756 5.289831 7.174567 9.319122 2.831703 36 H 4.064220 5.509606 6.985309 11.066968 2.767778 37 H 3.259647 6.386862 7.987360 10.143908 3.502204 38 H 3.785933 1.919978 4.054047 9.718788 1.934198 39 H 5.275932 3.553409 4.964692 11.525927 2.708999 40 H 7.584332 6.075596 5.804476 15.064485 4.730885 41 H 7.579725 5.313029 5.865505 13.991207 4.713961 42 H 6.402704 3.228132 2.152452 12.870209 4.015214 43 H 3.358863 7.332999 8.684136 7.746893 5.836769 44 H 7.093249 2.103200 2.150051 11.871269 4.960903 45 H 4.108004 8.274652 9.898281 5.633974 7.127677 46 H 2.448951 5.779042 7.937095 5.653882 4.836764 47 H 5.845273 9.672649 11.442619 3.493067 8.914853 48 H 4.844353 7.665666 9.815290 3.495149 7.235761 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570817 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704349 8.343389 6.610282 4.731304 27 C 5.221574 5.827127 7.066221 5.376340 4.121958 28 C 7.363542 7.833006 9.447710 7.685371 5.978774 29 C 6.584057 7.093853 8.336230 6.648796 5.507580 30 C 7.546184 8.008593 9.450229 7.707414 6.308817 31 C 8.920648 9.330616 10.749541 9.013530 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359232 6.877075 8.609978 6.919090 4.862492 46 H 4.568268 5.232712 6.222551 4.613636 3.713692 47 H 8.303208 8.732968 10.430745 8.661366 6.875695 48 H 7.046909 7.528495 8.586663 6.976497 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821778 4.537023 4.997878 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271656 9.174086 25 C 4.907326 4.345870 7.246305 5.580870 5.079932 26 C 9.131699 9.162858 2.511223 10.497469 10.528286 27 C 8.122985 7.588984 2.482009 9.424346 8.960040 28 C 10.328021 10.157967 3.780524 11.686260 11.536309 29 C 9.444118 8.757735 3.762024 10.728453 10.118442 30 C 10.474150 9.982421 4.273626 11.797282 11.356350 31 C 11.819738 11.200308 5.702437 13.128433 12.564516 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118785 35 H 4.556736 3.846056 4.094836 5.575695 4.996023 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096308 4.396610 5.369696 43 H 7.580030 8.340403 2.220076 8.921444 9.592404 44 H 5.794192 4.896808 7.949799 6.364291 5.537627 45 H 9.253803 9.553516 2.745286 10.622316 10.893363 46 H 7.362259 6.631102 2.669138 8.618331 7.990163 47 H 11.258325 11.187205 4.656185 12.625496 12.564439 48 H 9.784769 8.841076 4.629541 11.014240 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810693 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632440 7.934564 0.000000 26 C 8.856245 3.028204 11.109424 1.403498 9.053986 27 C 7.969913 3.776494 9.769576 1.403040 7.738195 28 C 9.891192 4.411627 12.214528 2.425657 9.875101 29 C 9.103143 4.958788 11.004306 2.426308 8.679210 30 C 10.008115 5.219718 12.172681 2.803571 9.708977 31 C 11.232517 6.624900 13.443414 4.232401 10.783115 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648767 3.870787 34 H 2.647582 4.610457 5.110172 6.051157 4.137416 35 H 6.406698 4.867428 5.732645 4.897981 6.524118 36 H 6.152939 5.780641 4.320491 6.397098 6.580596 37 H 7.008956 4.632464 5.935246 5.357781 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049442 8.513264 2.162546 9.985746 6.330022 41 H 5.781467 9.439144 2.145188 9.847410 5.545497 42 H 1.081154 6.944899 5.170806 8.200659 3.149823 43 H 7.614236 1.080627 9.824746 2.948849 8.471831 44 H 3.135868 8.483304 6.223467 8.496762 1.081442 45 H 9.012248 2.731841 11.352533 2.165179 9.437329 46 H 7.364667 4.040700 8.865447 2.146876 7.026028 47 H 10.744805 5.071702 13.204323 3.408799 10.789312 48 H 9.427096 5.900528 11.158081 3.409678 8.775990 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809050 6.141430 8.077004 7.520685 8.393764 33 H 5.727750 4.960288 6.829733 6.198002 7.037627 34 H 7.077633 6.511653 8.297117 7.818515 8.630017 35 H 6.236099 4.686386 7.176646 5.873422 7.026258 36 H 7.691767 6.364633 8.751144 7.605340 8.718683 37 H 6.518130 5.549332 7.615853 6.801269 7.744490 38 H 6.947424 5.280476 7.802313 6.356145 7.549518 39 H 8.816789 7.033961 9.704062 8.110295 9.394678 40 H 11.152611 10.246979 12.390325 11.578507 12.591279 41 H 11.227044 9.502892 12.162334 10.583594 11.874610 42 H 9.177476 8.521203 10.292804 9.710323 10.540678 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614909 8.149998 10.323746 8.968909 10.031449 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354990 3.255476 0.000000 34 H 9.991112 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258615 4.745711 0.000000 36 H 9.998103 2.498180 4.714950 4.529435 1.776222 37 H 9.053871 2.475426 4.853185 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313184 4.529720 4.582422 3.541088 40 H 13.949174 4.494020 6.149578 4.651186 6.446164 41 H 13.019942 5.800371 6.602955 6.118749 5.556935 42 H 11.811263 4.913818 3.583905 2.548084 6.842507 43 H 6.635640 5.145359 4.667421 5.392692 5.923644 44 H 11.008163 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841628 5.918568 7.088651 6.704778 46 H 4.597874 5.574036 4.486518 6.014026 3.822996 47 H 2.675310 8.954793 7.711361 9.131660 8.198085 48 H 2.675982 8.049678 6.697069 8.348076 6.086806 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704101 2.417849 0.000000 40 H 4.943004 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690389 43 H 6.815657 5.592483 6.666628 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148536 45 H 8.005271 6.735985 7.466494 9.319492 11.188405 46 H 5.530229 4.930935 4.381890 6.019726 9.493513 47 H 9.738513 8.532598 8.828251 10.760031 13.291494 48 H 7.848809 7.210246 6.450178 8.087615 11.922263 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663849 9.210657 2.258229 10.080954 0.000000 46 H 8.486114 7.980024 4.793835 7.413049 4.297529 47 H 13.212369 11.098806 4.705959 11.244827 2.453100 48 H 10.529133 10.123567 6.345224 8.946851 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685393894 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 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 0.000000546 -0.000002862 -0.000001919 2 9 0.000000371 -0.000002059 -0.000000406 3 9 -0.000000293 0.000001366 0.000000260 4 8 -0.000000254 0.000001390 0.000000597 5 7 0.000000098 -0.000000848 0.000002779 6 7 0.000000000 -0.000000279 -0.000001271 7 7 -0.000000168 0.000000343 0.000003593 8 7 -0.000000007 -0.000000869 0.000004981 9 7 -0.000000414 0.000002033 -0.000000553 10 6 -0.000000074 0.000000114 0.000000190 11 6 0.000000133 -0.000000368 -0.000001435 12 6 0.000000199 -0.000001179 0.000001268 13 6 -0.000000118 0.000000401 0.000000207 14 6 -0.000000132 0.000001005 -0.000002529 15 6 0.000000269 -0.000000923 -0.000001635 16 6 0.000000201 -0.000000607 -0.000000197 17 6 -0.000000321 0.000001841 0.000000575 18 6 0.000000271 -0.000001131 -0.000001577 19 6 0.000000041 -0.000000379 -0.000000062 20 6 -0.000000368 0.000002202 0.000000523 21 6 0.000000269 -0.000001682 0.000003613 22 6 0.000000513 -0.000002563 -0.000001848 23 6 -0.000000192 0.000001057 0.000000283 24 6 0.000000092 -0.000000472 -0.000001326 25 6 -0.000000143 0.000000290 0.000004767 26 6 0.000000266 -0.000001286 -0.000001588 27 6 -0.000000187 0.000001006 -0.000000837 28 6 0.000000144 -0.000000667 -0.000001337 29 6 -0.000000372 0.000001673 -0.000000714 30 6 -0.000000218 0.000000804 -0.000000872 31 6 -0.000000027 0.000001588 -0.000000846 32 1 0.000000273 -0.000001211 -0.000001830 33 1 0.000000196 -0.000001336 0.000001310 34 1 0.000000391 -0.000002207 0.000000917 35 1 -0.000000288 0.000001845 -0.000002219 36 1 -0.000000195 0.000001430 -0.000002524 37 1 -0.000000023 0.000000629 -0.000003699 38 1 -0.000000293 0.000001399 0.000001660 39 1 -0.000000531 0.000002705 0.000000741 40 1 0.000000232 -0.000001240 -0.000000306 41 1 -0.000000625 0.000003296 0.000000801 42 1 0.000000389 -0.000002667 0.000003378 43 1 0.000000690 -0.000003498 -0.000002015 44 1 -0.000000351 0.000001163 0.000005651 45 1 0.000000494 -0.000002442 -0.000001950 46 1 -0.000000277 0.000001654 -0.000000662 47 1 0.000000287 -0.000001289 -0.000001606 48 1 -0.000000493 0.000002832 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000025 Search for a local minimum. Step number 84 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 84 DE= -1.82D-11 DEPred=-3.32D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00039 0.00235 0.00252 0.00335 0.00512 Eigenvalues --- 0.00595 0.00976 0.01308 0.01479 0.01495 Eigenvalues --- 0.01804 0.01912 0.01961 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02174 Eigenvalues --- 0.02183 0.02191 0.02203 0.02209 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02506 0.02706 0.02910 0.03884 0.04803 Eigenvalues --- 0.04881 0.04959 0.05315 0.05597 0.05629 Eigenvalues --- 0.05693 0.05897 0.06198 0.06720 0.07000 Eigenvalues --- 0.07502 0.08164 0.08607 0.09339 0.12397 Eigenvalues --- 0.14592 0.15078 0.15685 0.15969 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16012 0.16014 Eigenvalues --- 0.16036 0.16107 0.16133 0.16997 0.17372 Eigenvalues --- 0.17943 0.18743 0.20254 0.21845 0.21983 Eigenvalues --- 0.22628 0.22736 0.23391 0.23712 0.24146 Eigenvalues --- 0.24162 0.24649 0.24778 0.24944 0.25028 Eigenvalues --- 0.25118 0.25781 0.25877 0.26314 0.26979 Eigenvalues --- 0.27408 0.28378 0.29273 0.29525 0.30968 Eigenvalues --- 0.32277 0.32916 0.33898 0.34439 0.34493 Eigenvalues --- 0.34523 0.34553 0.34829 0.35022 0.35350 Eigenvalues --- 0.35397 0.35420 0.35464 0.35485 0.35545 Eigenvalues --- 0.35576 0.35624 0.35704 0.36045 0.36067 Eigenvalues --- 0.36349 0.41324 0.41968 0.42348 0.42437 Eigenvalues --- 0.42939 0.44130 0.44940 0.45666 0.46280 Eigenvalues --- 0.46652 0.46997 0.47326 0.47508 0.47617 Eigenvalues --- 0.47822 0.48787 0.49302 0.50256 0.52193 Eigenvalues --- 0.53150 0.54345 0.55906 0.56892 0.61372 Eigenvalues --- 0.64060 0.66760 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.42383615D-13. 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=T Rises=F RFO-DIIS coefs: 0.44352 0.55648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.183855D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717531 2.571035 2 9 0 -3.569024 -1.119706 1.742113 3 9 0 -7.011742 -1.113249 -1.426521 4 8 0 -0.871375 0.273076 -1.265545 5 7 0 -2.120339 2.042580 0.712827 6 7 0 1.547399 -1.021877 0.237515 7 7 0 -1.811959 2.737057 -0.404587 8 7 0 -3.473029 3.764843 0.721320 9 7 0 8.646060 0.961534 -1.665555 10 6 0 -1.558782 -0.215584 -0.141351 11 6 0 -0.888442 -1.567460 0.262996 12 6 0 -1.430082 0.804262 1.015057 13 6 0 -3.037042 -0.461438 -0.474263 14 6 0 -0.806237 -2.524830 -0.929123 15 6 0 0.476070 -1.387607 0.873744 16 6 0 -3.968786 -0.897422 0.469181 17 6 0 -3.518169 -0.259368 -1.770198 18 6 0 2.649626 -0.972634 1.061987 19 6 0 -5.304877 -1.123497 0.181516 20 6 0 -4.850654 -0.472847 -2.110424 21 6 0 -3.111927 2.667139 1.367514 22 6 0 2.402368 -1.318549 2.368226 23 6 0 -5.723341 -0.901798 -1.122341 24 6 0 3.944639 -0.566127 0.496865 25 6 0 -2.653405 3.757820 -0.355646 26 6 0 5.123523 -0.588448 1.258142 27 6 0 4.012546 -0.142352 -0.838921 28 6 0 6.332665 -0.196574 0.707989 29 6 0 5.216850 0.251244 -1.400595 30 6 0 6.386799 0.227259 -0.628479 31 6 0 7.632072 0.631905 -1.200419 32 1 0 -1.531289 -2.011219 1.029340 33 1 0 -0.370860 1.027313 1.166624 34 1 0 -1.849764 0.411548 1.941054 35 1 0 -0.150370 -2.115422 -1.698762 36 1 0 -1.797035 -2.688988 -1.360410 37 1 0 -0.407143 -3.490112 -0.606786 38 1 0 -1.063173 1.229324 -1.327832 39 1 0 -2.812912 0.067734 -2.525794 40 1 0 -5.990691 -1.460206 0.949690 41 1 0 -5.210847 -0.312612 -3.120350 42 1 0 -3.526592 2.297217 2.294933 43 1 0 3.085494 -1.356975 3.204658 44 1 0 -2.666600 4.519260 -1.123468 45 1 0 5.103896 -0.920132 2.290967 46 1 0 3.102759 -0.125619 -1.428301 47 1 0 7.237923 -0.218710 1.305252 48 1 0 5.258028 0.578592 -2.434095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081986 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128348 4.803033 7 N 5.937850 4.750813 6.550340 2.774374 1.351300 8 N 7.162855 4.990997 6.397772 4.786301 2.189984 9 N 9.353282 12.851150 15.796475 9.550683 11.078841 10 C 3.865285 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678383 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914427 4.091804 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663100 18 C 2.538324 6.257460 9.977698 4.400755 5.653848 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663982 21 C 5.965180 3.832682 6.107906 4.205307 1.342362 22 C 1.712523 6.007419 10.152227 5.143438 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636244 11.137371 5.196570 6.605751 25 C 7.079815 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722204 12.439754 6.561251 7.726138 27 C 4.975674 8.068281 11.082546 4.920088 6.692842 28 C 6.079267 9.998252 13.545096 7.484223 8.744548 29 C 6.293516 9.431209 12.304510 6.089761 7.842817 30 C 6.767552 10.322424 13.489059 7.286222 8.801471 31 C 8.192397 11.712864 14.749168 8.511263 10.037930 32 H 2.768476 2.335638 6.072312 3.304541 4.108582 33 H 3.280464 3.894757 7.443636 2.595155 2.073012 34 H 3.418381 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951592 6.939517 2.532282 5.194759 36 H 4.783738 3.902338 5.447980 3.104782 5.175961 37 H 3.818128 4.597133 7.066977 3.848514 5.940294 38 H 5.212525 4.606712 6.393971 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323781 3.855948 40 H 6.937098 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871818 3.461615 6.134066 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188424 6.698276 44 H 8.013472 6.389356 7.120200 4.612277 3.131186 45 H 4.435788 8.692561 12.674608 7.055238 7.966038 46 H 4.905847 7.453349 10.162605 3.997397 6.047005 47 H 6.778647 10.853237 14.536703 8.521242 9.645801 48 H 7.116990 9.911699 12.426776 6.247273 8.153936 6 7 8 9 10 6 N 0.000000 7 N 5.082044 0.000000 8 N 6.953521 2.254588 0.000000 9 N 7.612265 10.682354 12.666019 0.000000 10 C 3.231410 2.975144 4.500260 10.384970 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578373 2.428357 3.609010 10.427802 1.547233 13 C 4.673096 3.425793 4.413723 11.829578 1.535099 14 C 3.026469 5.382756 7.028209 10.101633 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315648 4.695323 12.928541 2.577940 17 C 5.502028 3.708721 4.733284 12.225794 2.548383 18 C 1.377346 5.984846 7.748977 6.865691 4.442054 19 C 6.853259 5.239072 5.248135 14.226303 3.868046 20 C 6.837348 4.737830 5.279644 13.580009 3.844457 21 C 6.049385 2.198897 1.323978 12.262090 3.605416 22 C 2.314934 6.472788 7.941881 7.775208 4.817180 23 C 7.397789 5.390301 5.499139 14.499889 4.333218 24 C 2.453921 6.697914 8.592408 5.395663 5.551382 25 C 6.390939 1.323776 1.353400 11.713795 4.126991 26 C 3.744089 7.869215 9.650908 4.833086 6.837456 27 C 2.830057 6.511873 8.586871 4.834392 5.615306 28 C 4.878652 8.728053 10.575663 3.510944 7.937045 29 C 4.215342 7.521665 9.610510 3.512008 6.907446 30 C 5.072482 8.577228 10.561850 2.592093 7.972807 31 C 6.467294 9.708487 11.697506 1.163263 9.290406 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956711 2.732891 4.161229 9.451476 2.160266 34 H 4.061708 3.303249 3.920119 11.111816 2.194169 35 H 2.797754 5.289832 7.174565 9.319117 2.831702 36 H 4.064217 5.509609 6.985306 11.066963 2.767779 37 H 3.259641 6.386863 7.987358 10.143897 3.502204 38 H 3.785935 1.919979 4.054046 9.718795 1.934199 39 H 5.275930 3.553409 4.964687 11.525925 2.708999 40 H 7.584334 6.075597 5.804473 15.064488 4.730885 41 H 7.579723 5.313030 5.865499 13.991203 4.713961 42 H 6.402714 3.228132 2.152452 12.870236 4.015212 43 H 3.358863 7.332993 8.684136 7.746893 5.836767 44 H 7.093255 2.103200 2.150051 11.871291 4.960903 45 H 4.108003 8.274665 9.898304 5.633974 7.127681 46 H 2.448952 5.779044 7.937100 5.653882 4.836765 47 H 5.845272 9.672666 11.442647 3.493067 8.914858 48 H 4.844354 7.665675 9.815304 3.495149 7.235764 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821704 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450121 5.912663 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840972 5.828232 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585310 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570827 7.049675 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704362 8.343392 6.610277 4.731303 27 C 5.221574 5.827136 7.066221 5.376338 4.121958 28 C 7.363541 7.833020 9.447714 7.685365 5.978774 29 C 6.584058 7.093864 8.336231 6.648793 5.507580 30 C 7.546183 8.008606 9.450231 7.707409 6.308817 31 C 8.920647 9.330631 10.749544 9.013525 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240318 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646572 4.948967 40 H 5.149368 5.092273 3.427713 5.616219 6.467614 41 H 5.630706 5.713421 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939325 6.406793 5.623078 43 H 4.948722 5.464039 7.198743 5.796344 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359231 6.877088 8.609981 6.919083 4.862491 46 H 4.568269 5.232717 6.222549 4.613636 3.713693 47 H 8.303207 8.732983 10.430749 8.661359 6.875695 48 H 7.046910 7.528505 8.586664 6.976495 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309839 6.821787 4.537019 4.997873 22 C 6.661481 7.300766 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805586 1.470261 9.271658 9.174084 25 C 4.907325 4.345868 7.246310 5.580869 5.079930 26 C 9.131703 9.162859 2.511223 10.497472 10.528285 27 C 8.122987 7.588981 2.482009 9.424347 8.960036 28 C 10.328026 10.157967 3.780524 11.686263 11.536308 29 C 9.444120 8.757733 3.762024 10.728454 10.118438 30 C 10.474154 9.982421 4.273626 11.797285 11.356348 31 C 11.819742 11.200307 5.702437 13.128436 12.564514 32 H 2.737831 3.854101 4.308105 3.968227 4.821088 33 H 4.139578 4.492886 3.624095 5.471833 5.749615 34 H 2.893107 4.123966 4.788865 4.170149 5.118785 35 H 4.556732 3.846052 4.094835 5.575689 4.996017 36 H 3.357621 3.005542 5.346650 4.139234 3.846868 37 H 4.534870 4.633542 4.297247 5.496370 5.577598 38 H 4.024288 2.904979 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706026 4.802238 7.096319 4.396603 5.369689 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794192 4.896806 7.949803 6.364291 5.537626 45 H 9.253809 9.553517 2.745285 10.622321 10.893363 46 H 7.362259 6.631099 2.669138 8.618330 7.990158 47 H 11.258331 11.187206 4.656185 12.625501 12.564439 48 H 9.784770 8.841073 4.629541 11.014240 10.168369 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810708 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632439 7.934574 0.000000 26 C 8.856265 3.028204 11.109425 1.403498 9.054002 27 C 7.969925 3.776494 9.769574 1.403040 7.738204 28 C 9.891216 4.411627 12.214529 2.425657 9.875121 29 C 9.103159 4.958787 11.004304 2.426308 8.679223 30 C 10.008136 5.219718 12.172681 2.803571 9.708995 31 C 11.232541 6.624900 13.443414 4.232401 10.783136 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825926 6.132690 4.648780 3.870786 34 H 2.647582 4.610460 5.110172 6.051168 4.137415 35 H 6.406696 4.867429 5.732639 4.897978 6.524118 36 H 6.152935 5.780641 4.320487 6.397095 6.580597 37 H 7.008955 4.632465 5.935244 5.357774 7.592185 38 H 3.678260 5.671197 5.128458 5.624174 3.141222 39 H 4.690860 7.285077 3.373465 7.429854 4.283891 40 H 5.049438 8.513268 2.162547 9.985749 6.330021 41 H 5.781462 9.439143 2.145188 9.847407 5.545494 42 H 1.081154 6.944905 5.170799 8.200675 3.149823 43 H 7.614238 1.080627 9.824748 2.948849 8.471827 44 H 3.135867 8.483300 6.223466 8.496771 1.081442 45 H 9.012270 2.731842 11.352535 2.165179 9.437346 46 H 7.364672 4.040699 8.865444 2.146876 7.026031 47 H 10.744831 5.071702 13.204325 3.408799 10.789335 48 H 9.427110 5.900528 11.158078 3.409678 8.776001 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727765 4.960299 6.829750 6.198015 7.037644 34 H 7.077647 6.511662 8.297133 7.818526 8.630031 35 H 6.236094 4.686384 7.176640 5.873419 7.026253 36 H 7.691762 6.364632 8.751139 7.605338 8.718679 37 H 6.518119 5.549327 7.615841 6.801263 7.744480 38 H 6.947428 5.280478 7.802318 6.356148 7.549523 39 H 8.816787 7.033957 9.704061 8.110291 9.394676 40 H 11.152616 10.246980 12.390330 11.578509 12.591283 41 H 11.227042 9.502888 12.162332 10.583588 11.874606 42 H 9.177499 8.521217 10.292829 9.710340 10.540701 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614924 8.150005 10.323764 8.968921 10.031466 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355007 3.255475 0.000000 34 H 9.991127 2.608150 1.779345 0.000000 35 H 8.268164 3.059467 4.258619 4.745711 0.000000 36 H 9.998099 2.498180 4.714952 4.529434 1.776222 37 H 9.053861 2.475427 4.853187 4.878072 1.774293 38 H 8.716675 4.034416 2.596616 3.460217 3.486851 39 H 10.543841 4.313187 4.529719 4.582422 3.541085 40 H 13.949177 4.494021 6.149578 4.651186 6.446158 41 H 13.019938 5.800374 6.602955 6.118749 5.556929 42 H 11.811288 4.913815 3.583906 2.548084 6.842504 43 H 6.635640 5.145359 4.667418 5.392693 5.923646 44 H 11.008183 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918584 7.088667 6.704772 46 H 4.597874 5.574036 4.486525 6.014032 3.822997 47 H 2.675311 8.954792 7.711379 9.131677 8.198079 48 H 2.675983 8.049678 6.697081 8.348086 6.086805 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160639 4.704102 2.417849 0.000000 40 H 4.942997 6.141590 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359043 4.690383 43 H 6.815658 5.592485 6.666621 8.346200 9.352682 44 H 7.264374 8.337994 3.665573 4.669477 7.148536 45 H 8.005264 6.735972 7.466499 9.319491 11.188411 46 H 5.530230 4.930934 4.381889 6.019720 9.493513 47 H 9.738506 8.532585 8.828257 10.760030 13.291500 48 H 7.848808 7.210241 6.450182 8.087611 11.922263 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.484545 7.609231 0.000000 44 H 5.814440 4.166836 9.292438 0.000000 45 H 11.663848 9.210682 2.258231 10.080970 0.000000 46 H 8.486108 7.980031 4.793834 7.413051 4.297529 47 H 13.212367 11.098835 4.705960 11.244849 2.453100 48 H 10.529127 10.123582 6.345223 8.946862 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683765846 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2315 1851. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3281 2888. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 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 0.000000570 -0.000002861 -0.000001958 2 9 0.000000388 -0.000002051 -0.000000418 3 9 -0.000000229 0.000001377 0.000000286 4 8 -0.000000254 0.000001345 0.000000565 5 7 0.000000099 -0.000000928 0.000002832 6 7 0.000000109 -0.000000229 -0.000001346 7 7 -0.000000139 0.000000416 0.000003408 8 7 0.000000104 -0.000000945 0.000004954 9 7 -0.000000350 0.000002064 -0.000000579 10 6 0.000000006 0.000000092 0.000000165 11 6 0.000000096 -0.000000339 -0.000001464 12 6 0.000000196 -0.000001215 0.000001274 13 6 -0.000000050 0.000000432 0.000000212 14 6 -0.000000118 0.000000986 -0.000002532 15 6 0.000000208 -0.000000987 -0.000001522 16 6 0.000000080 -0.000000668 -0.000000055 17 6 -0.000000382 0.000001846 0.000000466 18 6 0.000000228 -0.000001134 -0.000001509 19 6 0.000000065 -0.000000360 -0.000000091 20 6 -0.000000423 0.000002181 0.000000567 21 6 0.000000145 -0.000001527 0.000003677 22 6 0.000000525 -0.000002586 -0.000001863 23 6 -0.000000207 0.000001074 0.000000235 24 6 0.000000126 -0.000000473 -0.000001319 25 6 -0.000000217 0.000000307 0.000004853 26 6 0.000000265 -0.000001285 -0.000001596 27 6 -0.000000159 0.000001013 -0.000000857 28 6 0.000000148 -0.000000643 -0.000001398 29 6 -0.000000282 0.000001672 -0.000000675 30 6 -0.000000140 0.000000843 -0.000000932 31 6 -0.000000275 0.000001500 -0.000000733 32 1 0.000000253 -0.000001206 -0.000001822 33 1 0.000000218 -0.000001323 0.000001310 34 1 0.000000373 -0.000002232 0.000000941 35 1 -0.000000279 0.000001860 -0.000002223 36 1 -0.000000208 0.000001437 -0.000002525 37 1 -0.000000028 0.000000638 -0.000003688 38 1 -0.000000307 0.000001426 0.000001687 39 1 -0.000000501 0.000002701 0.000000737 40 1 0.000000234 -0.000001233 -0.000000314 41 1 -0.000000612 0.000003297 0.000000808 42 1 0.000000409 -0.000002676 0.000003369 43 1 0.000000676 -0.000003498 -0.000002035 44 1 -0.000000338 0.000001134 0.000005652 45 1 0.000000488 -0.000002426 -0.000001954 46 1 -0.000000282 0.000001641 -0.000000669 47 1 0.000000270 -0.000001273 -0.000001604 48 1 -0.000000502 0.000002817 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000013 Search for a local minimum. Step number 85 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 85 DE= 2.50D-11 DEPred=-3.18D-12 R=-7.86D+00 Trust test=-7.86D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00234 0.00253 0.00330 0.00515 Eigenvalues --- 0.00595 0.00975 0.01300 0.01478 0.01497 Eigenvalues --- 0.01804 0.01924 0.01963 0.02056 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02166 0.02173 Eigenvalues --- 0.02184 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02472 Eigenvalues --- 0.02507 0.02707 0.02914 0.03886 0.04787 Eigenvalues --- 0.04890 0.04961 0.05314 0.05596 0.05627 Eigenvalues --- 0.05693 0.05894 0.06192 0.06721 0.06991 Eigenvalues --- 0.07512 0.08197 0.08599 0.09340 0.12416 Eigenvalues --- 0.14553 0.15162 0.15652 0.15967 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16013 Eigenvalues --- 0.16036 0.16106 0.16133 0.16975 0.17369 Eigenvalues --- 0.17991 0.18766 0.20093 0.21865 0.21983 Eigenvalues --- 0.22648 0.22726 0.23380 0.23758 0.24128 Eigenvalues --- 0.24163 0.24637 0.24770 0.24938 0.25026 Eigenvalues --- 0.25123 0.25778 0.25873 0.26317 0.26974 Eigenvalues --- 0.27380 0.28346 0.29167 0.29526 0.30985 Eigenvalues --- 0.32290 0.32863 0.33767 0.34439 0.34490 Eigenvalues --- 0.34521 0.34551 0.34822 0.34990 0.35348 Eigenvalues --- 0.35396 0.35418 0.35463 0.35482 0.35545 Eigenvalues --- 0.35577 0.35625 0.35691 0.36030 0.36055 Eigenvalues --- 0.36329 0.41299 0.41964 0.42354 0.42476 Eigenvalues --- 0.42967 0.44087 0.44898 0.45678 0.46273 Eigenvalues --- 0.46637 0.46921 0.47318 0.47497 0.47602 Eigenvalues --- 0.47822 0.48783 0.49285 0.50221 0.52205 Eigenvalues --- 0.53171 0.54397 0.55910 0.56881 0.61275 Eigenvalues --- 0.64033 0.66711 1.26278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.62474453D-13. 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: 0.91275 0.08725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.092001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717550 2.571031 2 9 0 -3.569021 -1.119699 1.742117 3 9 0 -7.011748 -1.113241 -1.426506 4 8 0 -0.871376 0.273066 -1.265553 5 7 0 -2.120329 2.042579 0.712818 6 7 0 1.547397 -1.021881 0.237514 7 7 0 -1.811951 2.737051 -0.404600 8 7 0 -3.473010 3.764849 0.721313 9 7 0 8.646053 0.961562 -1.665542 10 6 0 -1.558781 -0.215589 -0.141356 11 6 0 -0.888445 -1.567466 0.262993 12 6 0 -1.430074 0.804260 1.015049 13 6 0 -3.037044 -0.461440 -0.474263 14 6 0 -0.806241 -2.524837 -0.929125 15 6 0 0.476068 -1.387615 0.873742 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518173 -0.259373 -1.770197 18 6 0 2.649623 -0.972641 1.061986 19 6 0 -5.304879 -1.123489 0.181525 20 6 0 -4.850660 -0.472849 -2.110418 21 6 0 -3.111909 2.667145 1.367509 22 6 0 2.402366 -1.318565 2.368223 23 6 0 -5.723345 -0.901793 -1.122331 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653391 3.757818 -0.355658 26 6 0 5.123520 -0.588453 1.258143 27 6 0 4.012541 -0.142342 -0.838916 28 6 0 6.332661 -0.196572 0.707993 29 6 0 5.216844 0.251261 -1.400587 30 6 0 6.386793 0.227273 -0.628472 31 6 0 7.632065 0.631926 -1.200409 32 1 0 -1.531292 -2.011222 1.029338 33 1 0 -0.370851 1.027307 1.166612 34 1 0 -1.849755 0.411549 1.941048 35 1 0 -0.150372 -2.115433 -1.698763 36 1 0 -1.797039 -2.688993 -1.360413 37 1 0 -0.407151 -3.490120 -0.606786 38 1 0 -1.063172 1.229314 -1.327842 39 1 0 -2.812917 0.067723 -2.525796 40 1 0 -5.990691 -1.460193 0.949703 41 1 0 -5.210855 -0.312616 -3.120344 42 1 0 -3.526571 2.297229 2.294931 43 1 0 3.085493 -1.356995 3.204654 44 1 0 -2.666587 4.519256 -1.123483 45 1 0 5.103894 -0.920145 2.290965 46 1 0 3.102753 -0.125606 -1.428295 47 1 0 7.237920 -0.218710 1.305255 48 1 0 5.258020 0.578619 -2.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128348 4.803024 7 N 5.937860 4.750812 6.550338 2.774373 1.351300 8 N 7.162862 4.990999 6.397778 4.786302 2.189984 9 N 9.353281 12.851140 15.796476 9.550679 11.078816 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832684 6.107911 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143443 5.873026 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636237 11.137371 5.196570 6.605738 25 C 7.079824 5.387876 6.623383 4.018331 2.089938 26 C 4.704442 8.722197 12.439753 6.561252 7.726128 27 C 4.975674 8.068273 11.082547 4.920084 6.692820 28 C 6.079267 9.998244 13.545096 7.484223 8.744533 29 C 6.293515 9.431200 12.304511 6.089756 7.842793 30 C 6.767552 10.322415 13.489060 7.286219 8.801450 31 C 8.192396 11.712855 14.749169 8.511259 10.037906 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595156 2.073012 34 H 3.418386 2.310880 6.349139 3.355398 2.059616 35 H 4.381663 4.951596 6.939524 2.532281 5.194759 36 H 4.783735 3.902345 5.447986 3.104778 5.175962 37 H 3.818122 4.597136 7.066979 3.848512 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871823 3.461618 6.134074 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188430 6.698279 44 H 8.013482 6.389355 7.120201 4.612277 3.131186 45 H 4.435788 8.692555 12.674607 7.055241 7.966033 46 H 4.905847 7.453342 10.162606 3.997390 6.046981 47 H 6.778647 10.853230 14.536703 8.521243 9.645788 48 H 7.116990 9.911690 12.426778 6.247266 8.153908 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612265 10.682330 12.665985 0.000000 10 C 3.231407 2.975143 4.500262 10.384963 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427783 1.547233 13 C 4.673094 3.425792 4.413727 11.829574 1.535099 14 C 3.026473 5.382755 7.028211 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695327 12.928535 2.577940 17 C 5.502029 3.708721 4.733289 12.225794 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239071 5.248139 14.226299 3.868046 20 C 6.837349 4.737829 5.279650 13.580011 3.844457 21 C 6.049374 2.198897 1.323978 12.262059 3.605418 22 C 2.314934 6.472793 7.941880 7.775208 4.817181 23 C 7.397789 5.390300 5.499144 14.499889 4.333218 24 C 2.453921 6.697904 8.592392 5.395663 5.551378 25 C 6.390931 1.323776 1.353400 11.713765 4.126992 26 C 3.744089 7.869208 9.650893 4.833086 6.837453 27 C 2.830058 6.511854 8.586846 4.834392 5.615299 28 C 4.878652 8.728042 10.575643 3.510944 7.937041 29 C 4.215342 7.521642 9.610479 3.512008 6.907438 30 C 5.072482 8.577209 10.561822 2.592093 7.972801 31 C 6.467294 9.708465 11.697474 1.163263 9.290400 32 H 3.329280 4.968003 6.101487 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451453 2.160266 34 H 4.061698 3.303249 3.920119 11.111795 2.194169 35 H 2.797757 5.289830 7.174567 9.319125 2.831703 36 H 4.064220 5.509606 6.985309 11.066970 2.767778 37 H 3.259648 6.386862 7.987360 10.143911 3.502204 38 H 3.785932 1.919978 4.054047 9.718784 1.934198 39 H 5.275932 3.553409 4.964693 11.525926 2.708999 40 H 7.584332 6.075596 5.804476 15.064484 4.730885 41 H 7.579725 5.313030 5.865506 13.991207 4.713961 42 H 6.402702 3.228132 2.152452 12.870202 4.015214 43 H 3.358863 7.333000 8.684137 7.746893 5.836769 44 H 7.093248 2.103200 2.150051 11.871261 4.960903 45 H 4.108003 8.274664 9.898296 5.633974 7.127680 46 H 2.448952 5.779020 7.937072 5.653883 4.836756 47 H 5.845272 9.672657 11.442628 3.493067 8.914855 48 H 4.844354 7.665646 9.815268 3.495149 7.235755 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450114 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704352 8.343390 6.610279 4.731303 27 C 5.221575 5.827118 7.066218 5.376345 4.121958 28 C 7.363542 7.833008 9.447711 7.685369 5.978774 29 C 6.584058 7.093845 8.336227 6.648801 5.507580 30 C 7.546184 8.008589 9.450228 7.707415 6.308817 31 C 8.920648 9.330612 10.749540 9.013532 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783998 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359231 6.877084 8.609980 6.919084 4.862491 46 H 4.568269 5.232696 6.222545 4.613645 3.713693 47 H 8.303207 8.732973 10.430746 8.661363 6.875695 48 H 7.046910 7.528483 8.586659 6.976505 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821777 4.537023 4.997879 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271656 9.174086 25 C 4.907326 4.345871 7.246304 5.580870 5.079932 26 C 9.131700 9.162860 2.511223 10.497469 10.528287 27 C 8.122983 7.588981 2.482009 9.424344 8.960038 28 C 10.328021 10.157968 3.780524 11.686260 11.536309 29 C 9.444115 8.757733 3.762024 10.728451 10.118440 30 C 10.474149 9.982421 4.273626 11.797281 11.356350 31 C 11.819737 11.200307 5.702437 13.128432 12.564516 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170149 5.118785 35 H 4.556737 3.846056 4.094836 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139241 3.846869 37 H 4.534872 4.633542 4.297251 5.496373 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096307 4.396610 5.369697 43 H 7.580030 8.340403 2.220076 8.921444 9.592405 44 H 5.794192 4.896808 7.949799 6.364291 5.537628 45 H 9.253806 9.553518 2.745285 10.622318 10.893364 46 H 7.362255 6.631098 2.669138 8.618327 7.990159 47 H 11.258326 11.187207 4.656185 12.625497 12.564440 48 H 9.784764 8.841072 4.629541 11.014237 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810691 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632440 7.934562 0.000000 26 C 8.856250 3.028204 11.109425 1.403498 9.053992 27 C 7.969901 3.776493 9.769574 1.403040 7.738181 28 C 9.891196 4.411627 12.214529 2.425657 9.875105 29 C 9.103130 4.958787 11.004304 2.426308 8.679195 30 C 10.008110 5.219718 12.172680 2.803571 9.708971 31 C 11.232511 6.624900 13.443414 4.232401 10.783108 32 H 4.949731 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648765 3.870787 34 H 2.647583 4.610457 5.110172 6.051155 4.137416 35 H 6.406698 4.867427 5.732646 4.897981 6.524118 36 H 6.152939 5.780641 4.320491 6.397099 6.580597 37 H 7.008957 4.632464 5.935246 5.357782 7.592185 38 H 3.678261 5.671203 5.128457 5.624172 3.141222 39 H 4.690865 7.285081 3.373465 7.429857 4.283894 40 H 5.049442 8.513264 2.162546 9.985746 6.330022 41 H 5.781468 9.439144 2.145188 9.847410 5.545498 42 H 1.081154 6.944900 5.170807 8.200656 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483305 6.223467 8.496760 1.081442 45 H 9.012261 2.731842 11.352534 2.165178 9.437343 46 H 7.364646 4.040699 8.865444 2.146876 7.026004 47 H 10.744813 5.071702 13.204324 3.408799 10.789321 48 H 9.427077 5.900528 11.158078 3.409678 8.775967 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520685 8.393764 33 H 5.727754 4.960277 6.829736 6.197991 7.037623 34 H 7.077636 6.511644 8.297119 7.818507 8.630013 35 H 6.236096 4.686392 7.176644 5.873428 7.026259 36 H 7.691764 6.364638 8.751142 7.605345 8.718684 37 H 6.518125 5.549341 7.615850 6.801277 7.744492 38 H 6.947427 5.280469 7.802315 6.356137 7.549515 39 H 8.816790 7.033958 9.704063 8.110293 9.394678 40 H 11.152612 10.246977 12.390325 11.578505 12.591278 41 H 11.227045 9.502891 12.162335 10.583592 11.874609 42 H 9.177481 8.521191 10.292807 9.710311 10.540673 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614915 8.149983 10.323750 8.968894 10.031443 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255477 0.000000 34 H 9.991108 2.608152 1.779345 0.000000 35 H 8.268171 3.059467 4.258615 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529435 1.776223 37 H 9.053875 2.475426 4.853185 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460216 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541088 40 H 13.949173 4.494020 6.149578 4.651186 6.446165 41 H 13.019942 5.800371 6.602956 6.118749 5.556935 42 H 11.811257 4.913819 3.583905 2.548084 6.842507 43 H 6.635639 5.145359 4.667422 5.392692 5.923643 44 H 11.008155 6.969267 4.765359 5.189588 7.119086 45 H 4.581514 6.841626 5.918579 7.088659 6.704771 46 H 4.597874 5.574037 4.486500 6.014013 3.823008 47 H 2.675311 8.954792 7.711367 9.131665 8.198081 48 H 2.675983 8.049679 6.697054 8.348064 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359049 4.690389 43 H 6.815657 5.592482 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148536 45 H 8.005265 6.735974 7.466501 9.319494 11.188407 46 H 5.530238 4.930950 4.381875 6.019721 9.493510 47 H 9.738509 8.532592 8.828256 10.760033 13.291495 48 H 7.848817 7.210258 6.450166 8.087612 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663850 9.210669 2.258231 10.080968 0.000000 46 H 8.486111 7.980005 4.793833 7.413025 4.297529 47 H 13.212370 11.098814 4.705960 11.244837 2.453100 48 H 10.529131 10.123549 6.345223 8.946827 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686069730 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 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 0.000000578 -0.000002848 -0.000001896 2 9 0.000000384 -0.000002057 -0.000000427 3 9 -0.000000175 0.000001381 0.000000290 4 8 -0.000000226 0.000001320 0.000000572 5 7 0.000000212 -0.000000978 0.000002772 6 7 0.000000163 -0.000000241 -0.000001334 7 7 -0.000000109 0.000000532 0.000003345 8 7 0.000000163 -0.000000989 0.000004861 9 7 -0.000000365 0.000002048 -0.000000578 10 6 0.000000073 0.000000128 0.000000108 11 6 0.000000122 -0.000000385 -0.000001486 12 6 0.000000211 -0.000001256 0.000001260 13 6 0.000000028 0.000000449 0.000000274 14 6 -0.000000123 0.000000977 -0.000002535 15 6 0.000000193 -0.000000957 -0.000001548 16 6 0.000000022 -0.000000709 0.000000084 17 6 -0.000000498 0.000001867 0.000000295 18 6 0.000000272 -0.000001140 -0.000001471 19 6 0.000000008 -0.000000359 -0.000000180 20 6 -0.000000449 0.000002167 0.000000613 21 6 -0.000000042 -0.000001396 0.000003712 22 6 0.000000507 -0.000002553 -0.000001935 23 6 -0.000000188 0.000001073 0.000000229 24 6 0.000000106 -0.000000476 -0.000001296 25 6 -0.000000252 0.000000246 0.000004966 26 6 0.000000180 -0.000001282 -0.000001618 27 6 -0.000000180 0.000000990 -0.000000799 28 6 0.000000115 -0.000000679 -0.000001284 29 6 -0.000000381 0.000001663 -0.000000729 30 6 -0.000000161 0.000000828 -0.000000934 31 6 -0.000000116 0.000001558 -0.000000800 32 1 0.000000234 -0.000001211 -0.000001796 33 1 0.000000249 -0.000001325 0.000001309 34 1 0.000000341 -0.000002249 0.000000980 35 1 -0.000000276 0.000001870 -0.000002226 36 1 -0.000000222 0.000001437 -0.000002525 37 1 -0.000000028 0.000000643 -0.000003688 38 1 -0.000000335 0.000001449 0.000001698 39 1 -0.000000475 0.000002719 0.000000749 40 1 0.000000257 -0.000001238 -0.000000305 41 1 -0.000000596 0.000003299 0.000000830 42 1 0.000000399 -0.000002704 0.000003395 43 1 0.000000658 -0.000003495 -0.000002050 44 1 -0.000000330 0.000001114 0.000005675 45 1 0.000000504 -0.000002416 -0.000001965 46 1 -0.000000268 0.000001643 -0.000000676 47 1 0.000000302 -0.000001273 -0.000001598 48 1 -0.000000488 0.000002814 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005675 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000039 Search for a local minimum. Step number 86 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 86 DE= -8.19D-12 DEPred=-1.09D-12 R= 7.50D+00 Trust test= 7.50D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00190 0.00245 0.00334 0.00516 Eigenvalues --- 0.00594 0.00976 0.01313 0.01476 0.01494 Eigenvalues --- 0.01804 0.01918 0.01962 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02158 0.02164 0.02173 Eigenvalues --- 0.02184 0.02191 0.02203 0.02209 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02298 0.02471 Eigenvalues --- 0.02506 0.02706 0.02910 0.03884 0.04797 Eigenvalues --- 0.04886 0.04956 0.05316 0.05597 0.05637 Eigenvalues --- 0.05694 0.05901 0.06184 0.06725 0.06986 Eigenvalues --- 0.07506 0.08179 0.08614 0.09343 0.12425 Eigenvalues --- 0.14618 0.15192 0.15682 0.15968 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16043 0.16108 0.16137 0.16990 0.17418 Eigenvalues --- 0.17993 0.18749 0.20204 0.21947 0.21982 Eigenvalues --- 0.22655 0.22759 0.23398 0.23757 0.24144 Eigenvalues --- 0.24201 0.24658 0.24771 0.24940 0.25024 Eigenvalues --- 0.25125 0.25781 0.25872 0.26352 0.26977 Eigenvalues --- 0.27409 0.28373 0.29241 0.29531 0.31027 Eigenvalues --- 0.32335 0.32898 0.33848 0.34437 0.34483 Eigenvalues --- 0.34528 0.34547 0.34827 0.34974 0.35336 Eigenvalues --- 0.35397 0.35421 0.35468 0.35493 0.35545 Eigenvalues --- 0.35577 0.35625 0.35694 0.36016 0.36067 Eigenvalues --- 0.36354 0.41322 0.41949 0.42365 0.42600 Eigenvalues --- 0.42961 0.44170 0.44854 0.45682 0.46273 Eigenvalues --- 0.46644 0.47166 0.47348 0.47500 0.47662 Eigenvalues --- 0.47819 0.48785 0.49487 0.50411 0.52209 Eigenvalues --- 0.53190 0.54547 0.55922 0.56948 0.61390 Eigenvalues --- 0.64117 0.66732 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.79192843D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.27270430D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80053 0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11273 -0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00000 -0.00000 -0.98394 D11 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3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00001 -0.00001 -0.91889 D31 1.25047 -0.00000 0.00000 -0.00001 -0.00001 1.25046 D32 -2.98444 -0.00000 0.00000 -0.00001 -0.00001 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00001 -0.00001 -2.98910 D34 -0.81974 -0.00000 0.00000 -0.00001 -0.00001 -0.81975 D35 1.22853 -0.00000 0.00000 -0.00001 -0.00001 1.22852 D36 1.17730 -0.00000 0.00000 -0.00001 -0.00001 1.17730 D37 -2.93653 0.00000 0.00000 -0.00001 -0.00001 -2.93654 D38 -0.88826 -0.00000 0.00000 -0.00001 -0.00001 -0.88827 D39 1.15919 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13125 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0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 0.00000 0.00000 0.00001 0.00001 3.13934 D88 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00131 D89 -3.05957 -0.00000 0.00000 -0.00005 -0.00005 -3.05963 D90 0.08258 -0.00000 0.00000 -0.00005 -0.00005 0.08252 D91 0.08556 -0.00000 0.00000 -0.00006 -0.00006 0.08550 D92 -3.05548 -0.00000 0.00000 -0.00006 -0.00006 -3.05554 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01055 D103 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 0.00000 0.00000 -0.00001 -0.00001 -3.13159 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00296 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13348 D112 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.071113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717502 2.571036 2 9 0 -3.569028 -1.119729 1.742101 3 9 0 -7.011732 -1.113257 -1.426549 4 8 0 -0.871373 0.273105 -1.265529 5 7 0 -2.120361 2.042579 0.712854 6 7 0 1.547406 -1.021872 0.237511 7 7 0 -1.811978 2.737072 -0.404549 8 7 0 -3.473068 3.764828 0.721357 9 7 0 8.646080 0.961470 -1.665579 10 6 0 -1.558783 -0.215572 -0.141345 11 6 0 -0.888437 -1.567449 0.262991 12 6 0 -1.430095 0.804263 1.015075 13 6 0 -3.037041 -0.461431 -0.474266 14 6 0 -0.806228 -2.524808 -0.929136 15 6 0 0.476075 -1.387593 0.873741 16 6 0 -3.968786 -0.897432 0.469169 17 6 0 -3.518163 -0.259349 -1.770201 18 6 0 2.649631 -0.972621 1.061985 19 6 0 -5.304874 -1.123513 0.181495 20 6 0 -4.850645 -0.472832 -2.110434 21 6 0 -3.111960 2.667120 1.367542 22 6 0 2.402368 -1.318524 2.368227 23 6 0 -5.723334 -0.901801 -1.122360 24 6 0 3.944646 -0.566127 0.496861 25 6 0 -2.653435 3.757825 -0.355603 26 6 0 5.123518 -0.588384 1.258157 27 6 0 4.012568 -0.142430 -0.838949 28 6 0 6.332664 -0.196527 0.708000 29 6 0 5.216875 0.251149 -1.400629 30 6 0 6.386813 0.227227 -0.628494 31 6 0 7.632089 0.631855 -1.200439 32 1 0 -1.531281 -2.011216 1.029332 33 1 0 -0.370875 1.027320 1.166649 34 1 0 -1.849779 0.411536 1.941066 35 1 0 -0.150365 -2.115390 -1.698772 36 1 0 -1.797025 -2.688970 -1.360422 37 1 0 -0.407127 -3.490090 -0.606807 38 1 0 -1.063178 1.229352 -1.327808 39 1 0 -2.812905 0.067766 -2.525789 40 1 0 -5.990688 -1.460235 0.949663 41 1 0 -5.210835 -0.312588 -3.120360 42 1 0 -3.526628 2.297184 2.294953 43 1 0 3.085493 -1.356948 3.204659 44 1 0 -2.666632 4.519274 -1.123416 45 1 0 5.103881 -0.920000 2.291004 46 1 0 3.102790 -0.125745 -1.428345 47 1 0 7.237913 -0.218612 1.305278 48 1 0 5.258064 0.578436 -2.434148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616118 4.273542 6.296977 0.000000 5 N 5.081965 3.627419 6.201762 2.933430 0.000000 6 N 2.562442 5.333972 8.719878 3.128352 4.803053 7 N 5.937829 4.750814 6.550339 2.774375 1.351300 8 N 7.162834 4.990994 6.397761 4.786299 2.189984 9 N 9.353283 12.851169 15.796478 9.550697 11.078899 10 C 3.865275 2.899302 5.673820 1.405392 2.478764 11 C 2.834076 3.094153 6.368325 2.392552 3.840874 12 C 3.678364 2.967380 6.386945 2.407375 1.449562 13 C 5.018810 2.372477 4.138827 2.419867 2.918839 14 C 3.914437 4.091798 6.383429 2.818815 5.028329 15 C 1.750526 4.145921 7.837974 3.024898 4.305048 16 C 5.229848 1.352618 3.591635 3.738088 3.481339 17 C 6.259740 3.616504 3.612793 2.746579 3.663098 18 C 2.538324 6.257468 9.977700 4.400753 5.653861 19 C 6.535790 2.334238 2.345053 4.868301 4.521903 20 C 7.404423 4.111331 2.355448 4.135806 4.663979 21 C 5.965161 3.832679 6.107897 4.205306 1.342362 22 C 1.712523 6.007423 10.152228 5.143428 5.873019 23 C 7.496824 3.590774 1.340602 4.994239 5.001879 24 C 3.979659 7.636255 11.137372 5.196573 6.605778 25 C 7.079793 5.387875 6.623376 4.018331 2.089938 26 C 4.704442 8.722207 12.439752 6.561241 7.726131 27 C 4.975675 8.068304 11.082552 4.920114 6.692919 28 C 6.079267 9.998258 13.545094 7.484218 8.744555 29 C 6.293517 9.431232 12.304515 6.089787 7.842899 30 C 6.767553 10.322440 13.489061 7.286232 8.801518 31 C 8.192398 11.712882 14.749170 8.511275 10.037983 32 H 2.768478 2.335637 6.072315 3.304541 4.108580 33 H 3.280440 3.894758 7.443635 2.595155 2.073012 34 H 3.418365 2.310882 6.349139 3.355398 2.059616 35 H 4.381677 4.951586 6.939505 2.532284 5.194760 36 H 4.783745 3.902327 5.447972 3.104790 5.175961 37 H 3.818145 4.597129 7.066973 3.848515 5.940294 38 H 5.212509 4.606712 6.393970 0.977280 2.437883 39 H 6.469512 4.494079 4.498143 2.323783 3.855945 40 H 6.937100 2.570669 2.609465 5.841141 5.225439 41 H 8.360009 5.195241 2.598711 4.755456 5.458147 42 H 5.871801 3.461608 6.134054 4.881015 2.132005 43 H 2.447237 6.817478 11.111319 6.188413 6.698268 44 H 8.013451 6.389355 7.120195 4.612277 3.131185 45 H 4.435790 8.692556 12.674605 7.055217 7.965996 46 H 4.905848 7.453380 10.162614 3.997444 6.047120 47 H 6.778648 10.853239 14.536700 8.521230 9.645789 48 H 7.116991 9.911729 12.426784 6.247311 8.154048 6 7 8 9 10 6 N 0.000000 7 N 5.082062 0.000000 8 N 6.953543 2.254588 0.000000 9 N 7.612265 10.682413 12.666098 0.000000 10 C 3.231418 2.975145 4.500258 10.384987 0.000000 11 C 2.496324 4.452801 5.943365 10.050962 1.562185 12 C 3.578391 2.428357 3.609010 10.427845 1.547233 13 C 4.673100 3.425793 4.413717 11.829590 1.535099 14 C 3.026462 5.382759 7.028206 10.101615 2.553336 15 C 1.298572 4.886928 6.493565 8.872161 2.558257 16 C 5.522456 4.315648 4.695317 12.928555 2.577940 17 C 5.502030 3.708720 4.733275 12.225800 2.548384 18 C 1.377346 5.984856 7.748993 6.865692 4.442057 19 C 6.853263 5.239073 5.248127 14.226313 3.868046 20 C 6.837349 4.737829 5.279633 13.580012 3.844457 21 C 6.049406 2.198898 1.323977 12.262161 3.605414 22 C 2.314933 6.472778 7.941876 7.775211 4.817175 23 C 7.397791 5.390301 5.499128 14.499894 4.333218 24 C 2.453921 6.697939 8.592441 5.395664 5.551390 25 C 6.390958 1.323776 1.353399 11.713867 4.126991 26 C 3.744091 7.869203 9.650902 4.833086 6.837452 27 C 2.830055 6.511956 8.586965 4.834393 5.615332 28 C 4.878653 8.728056 10.575674 3.510944 7.937045 29 C 4.215340 7.521753 9.610613 3.512009 6.907472 30 C 5.072482 8.577275 10.561911 2.592094 7.972821 31 C 6.467293 9.708542 11.697578 1.163263 9.290422 32 H 3.329279 4.968002 6.101481 10.939749 2.143730 33 H 2.956735 2.732891 4.161230 9.451526 2.160266 34 H 4.061727 3.303249 3.920118 11.111858 2.194169 35 H 2.797749 5.289835 7.174563 9.319099 2.831701 36 H 4.064213 5.509613 6.985301 11.066946 2.767780 37 H 3.259627 6.386866 7.987355 10.143862 3.502204 38 H 3.785945 1.919981 4.054045 9.718825 1.934198 39 H 5.275931 3.553408 4.964679 11.525928 2.709000 40 H 7.584338 6.075598 5.804465 15.064500 4.730885 41 H 7.579722 5.313029 5.865487 13.991201 4.713961 42 H 6.402735 3.228132 2.152453 12.870306 4.015209 43 H 3.358863 7.332981 8.684129 7.746897 5.836762 44 H 7.093274 2.103200 2.150050 11.871368 4.960903 45 H 4.108008 8.274617 9.898255 5.633974 7.127666 46 H 2.448946 5.779171 7.937234 5.653883 4.836807 47 H 5.845274 9.672647 11.442634 3.493068 8.914852 48 H 4.844350 7.665799 9.815446 3.495149 7.235800 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526524 2.530295 0.000000 14 C 1.531163 3.905365 3.072614 0.000000 15 C 1.505741 2.908211 3.875162 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821699 4.490069 17 C 3.572178 3.639926 1.397055 3.632394 4.921108 18 C 3.675613 4.450133 5.912665 4.279813 2.220807 19 C 4.439441 4.407390 2.451825 4.840966 5.828234 20 C 4.746622 4.806240 2.442609 4.686510 6.173818 21 C 4.908733 2.534391 3.631211 6.127580 5.436776 22 C 3.914509 4.585305 6.196898 4.756344 2.439030 23 C 5.073313 5.090302 2.798235 5.181642 6.530932 24 C 4.941258 5.570849 7.049681 5.332982 3.584387 25 C 5.644149 3.478340 4.238320 6.573628 6.146580 26 C 6.171915 6.704357 8.343389 6.610286 4.731305 27 C 5.221571 5.827196 7.066239 5.376305 4.121956 28 C 7.363543 7.833027 9.447714 7.685368 5.978775 29 C 6.584054 7.093925 8.336249 6.648760 5.507578 30 C 7.546182 8.008642 9.450241 7.707394 6.308817 31 C 8.920647 9.330671 10.749555 9.013508 7.719387 32 H 1.094284 2.817333 2.632480 2.150599 2.107746 33 H 2.795942 1.093012 3.466615 4.147222 2.575834 34 H 2.767037 1.089875 2.829397 4.236646 3.128201 35 H 2.166450 4.186532 3.545123 1.090927 2.745895 36 H 2.172283 4.240318 2.699044 1.092994 3.442680 37 H 2.164430 4.703023 4.013326 1.093136 2.718926 38 H 3.222308 2.409238 2.735583 3.784003 3.750269 39 H 3.762287 3.871991 2.130501 3.646573 4.948966 40 H 5.149367 5.092272 3.427713 5.616211 6.467617 41 H 5.630707 5.713420 3.427732 5.394065 7.032028 42 H 5.101402 2.874430 3.939317 6.406787 5.623082 43 H 4.948721 5.464032 7.198740 5.796348 3.499026 44 H 6.490940 4.461331 5.036469 7.288205 6.982573 45 H 6.359237 6.877057 8.609971 6.919110 4.862496 46 H 4.568262 5.232806 6.222577 4.613581 3.713689 47 H 8.303210 8.732975 10.430744 8.661371 6.875696 48 H 7.046904 7.528587 8.586689 6.976448 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645338 6.824347 0.000000 19 C 1.385280 2.783565 8.004510 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774553 4.309831 6.821804 4.537011 4.997864 22 C 6.661482 7.300762 1.373701 8.013826 8.566201 23 C 2.368844 2.386465 8.653491 1.387193 1.386322 24 C 7.920412 7.805588 1.470261 9.271664 9.174085 25 C 4.907323 4.345863 7.246322 5.580866 5.079924 26 C 9.131704 9.162853 2.511224 10.497473 10.528281 27 C 8.123005 7.588993 2.482009 9.424360 8.960044 28 C 10.328029 10.157964 3.780524 11.686266 11.536304 29 C 9.444138 8.757745 3.762024 10.728468 10.118445 30 C 10.474166 9.982425 4.273627 11.797293 11.356350 31 C 11.819755 11.200313 5.702438 13.128445 12.564517 32 H 2.737832 3.854105 4.308105 3.968230 4.821092 33 H 4.139578 4.492886 3.624110 5.471833 5.749614 34 H 2.893107 4.123966 4.788879 4.170149 5.118785 35 H 4.556724 3.846045 4.094835 5.575679 4.996008 36 H 3.357612 3.005544 5.346649 4.139223 3.846866 37 H 4.534866 4.633543 4.297241 5.496366 5.577597 38 H 4.024288 2.904977 4.934039 5.079956 4.225499 39 H 3.352230 1.084116 6.617690 3.867615 2.148756 40 H 2.153070 3.866932 8.654796 1.083423 3.411577 41 H 3.843104 2.165849 8.928301 3.401278 1.084143 42 H 3.706016 4.802229 7.096338 4.396592 5.369678 43 H 7.580034 8.340398 2.220076 8.921451 9.592402 44 H 5.794190 4.896802 7.949814 6.364288 5.537621 45 H 9.253803 9.553507 2.745287 10.622317 10.893356 46 H 7.362285 6.631119 2.669137 8.618349 7.990171 47 H 11.258329 11.187199 4.656185 12.625500 12.564432 48 H 9.784794 8.841090 4.629541 11.014258 10.168380 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075044 8.853524 0.000000 24 C 7.810740 2.539041 9.808383 0.000000 25 C 2.090242 7.664836 5.632434 7.934603 0.000000 26 C 8.856262 3.028204 11.109424 1.403498 9.053991 27 C 7.970011 3.776495 9.769583 1.403040 7.738295 28 C 9.891228 4.411627 12.214528 2.425657 9.875127 29 C 9.103251 4.958789 11.004312 2.426309 8.679322 30 C 10.008193 5.219720 12.172685 2.803571 9.709051 31 C 11.232605 6.624903 13.443419 4.232402 10.783202 32 H 4.949723 4.212608 4.840856 5.688373 6.038138 33 H 3.200445 3.825918 6.132689 4.648807 3.870787 34 H 2.647582 4.610459 5.110172 6.051191 4.137415 35 H 6.406694 4.867435 5.732629 4.897972 6.524118 36 H 6.152929 5.780645 4.320479 6.397089 6.580597 37 H 7.008952 4.632471 5.935241 5.357758 7.592185 38 H 3.678259 5.671186 5.128457 5.624186 3.141222 39 H 4.690853 7.285072 3.373465 7.429854 4.283886 40 H 5.049431 8.513272 2.162547 9.985756 6.330018 41 H 5.781452 9.439139 2.145188 9.847405 5.545488 42 H 1.081154 6.944905 5.170787 8.200708 3.149823 43 H 7.614234 1.080627 9.824749 2.948850 8.471816 44 H 3.135867 8.483291 6.223462 8.496799 1.081442 45 H 9.012228 2.731841 11.352531 2.165179 9.437294 46 H 7.364794 4.040701 8.865458 2.146876 7.026166 47 H 10.744822 5.071702 13.204321 3.408799 10.789316 48 H 9.427234 5.900530 11.158090 3.409678 8.776143 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453217 1.428831 32 H 6.809051 6.141425 8.077004 7.520680 8.393762 33 H 5.727760 4.960374 6.829758 6.198089 7.037687 34 H 7.077647 6.511718 8.297142 7.818584 8.630067 35 H 6.236106 4.686350 7.176646 5.873386 7.026239 36 H 7.691771 6.364603 8.751142 7.605308 8.718665 37 H 6.518131 5.549272 7.615842 6.801207 7.744451 38 H 6.947416 5.280527 7.802315 6.356198 7.549547 39 H 8.816779 7.033967 9.704055 8.110301 9.394678 40 H 11.152618 10.246994 12.390334 11.578523 12.591292 41 H 11.227036 9.502891 12.162326 10.583591 11.874604 42 H 9.177499 8.521299 10.292845 9.710429 10.540758 43 H 2.921149 4.322649 4.257230 5.323293 5.301074 44 H 9.614910 8.150099 10.323768 8.969026 10.031524 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393327 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794134 0.000000 33 H 8.355055 3.255472 0.000000 34 H 9.991167 2.608146 1.779345 0.000000 35 H 8.268148 3.059467 4.258625 4.745713 0.000000 36 H 9.998083 2.498178 4.714955 4.529430 1.776223 37 H 9.053829 2.475428 4.853189 4.878072 1.774293 38 H 8.716702 4.034416 2.596616 3.460217 3.486853 39 H 10.543844 4.313191 4.529719 4.582421 3.541080 40 H 13.949188 4.494023 6.149578 4.651186 6.446148 41 H 13.019937 5.800379 6.602954 6.118748 5.556920 42 H 11.811353 4.913809 3.583909 2.548083 6.842500 43 H 6.635644 5.145359 4.667409 5.392691 5.923652 44 H 11.008252 6.969265 4.765359 5.189587 7.119087 45 H 4.581514 6.841633 5.918546 7.088641 6.704802 46 H 4.597875 5.574028 4.486635 6.014112 3.822935 47 H 2.675311 8.954795 7.711370 9.131674 8.198093 48 H 2.675983 8.049671 6.697178 8.348161 6.086754 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986583 4.819064 0.000000 39 H 3.160646 4.704104 2.417847 0.000000 40 H 4.942984 6.141585 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774293 2.499650 4.300041 42 H 6.419892 7.186378 4.509240 5.359035 4.690372 43 H 6.815661 5.592492 6.666609 8.346194 9.352687 44 H 7.264377 8.337995 3.665573 4.669472 7.148534 45 H 8.005290 6.736013 7.466467 9.319478 11.188410 46 H 5.530183 4.930847 4.381973 6.019740 9.493531 47 H 9.738518 8.532601 8.828242 10.760020 13.291501 48 H 7.848765 7.210164 6.450255 8.087628 11.922281 41 42 43 44 45 41 H 0.000000 42 H 6.242842 0.000000 43 H 10.484542 7.609231 0.000000 44 H 5.814434 4.166836 9.292425 0.000000 45 H 11.663840 9.210645 2.258224 10.080914 0.000000 46 H 8.486117 7.980145 4.793838 7.413192 4.297530 47 H 13.212359 11.098830 4.705959 11.244827 2.453099 48 H 10.529133 10.123700 6.345228 8.947012 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739916 0.0624897 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1677526182 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000002 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1622 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2417 767. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 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 0.000000504 -0.000002839 -0.000002121 2 9 0.000000351 -0.000002031 -0.000000491 3 9 -0.000000418 0.000001342 0.000000257 4 8 -0.000000348 0.000001366 0.000000578 5 7 -0.000000059 -0.000000835 0.000002942 6 7 0.000000035 -0.000000199 -0.000001392 7 7 -0.000000193 0.000000109 0.000003722 8 7 -0.000000085 -0.000000788 0.000005024 9 7 -0.000000365 0.000002076 -0.000000568 10 6 -0.000000146 0.000000008 0.000000283 11 6 0.000000026 -0.000000254 -0.000001393 12 6 0.000000132 -0.000001012 0.000001303 13 6 -0.000000311 0.000000369 -0.000000022 14 6 -0.000000102 0.000000957 -0.000002553 15 6 0.000000219 -0.000001087 -0.000001413 16 6 0.000000251 -0.000000587 -0.000000307 17 6 -0.000000073 0.000001806 0.000000931 18 6 0.000000059 -0.000001147 -0.000001642 19 6 0.000000267 -0.000000369 0.000000149 20 6 -0.000000379 0.000002215 0.000000472 21 6 0.000000612 -0.000001962 0.000003613 22 6 0.000000597 -0.000002642 -0.000001682 23 6 -0.000000204 0.000001091 0.000000204 24 6 0.000000167 -0.000000445 -0.000001365 25 6 -0.000000177 0.000000485 0.000004652 26 6 0.000000426 -0.000001303 -0.000001533 27 6 -0.000000147 0.000001074 -0.000000988 28 6 0.000000229 -0.000000620 -0.000001468 29 6 -0.000000224 0.000001695 -0.000000644 30 6 -0.000000162 0.000000847 -0.000000911 31 6 -0.000000366 0.000001450 -0.000000693 32 1 0.000000328 -0.000001171 -0.000001886 33 1 0.000000132 -0.000001313 0.000001324 34 1 0.000000456 -0.000002190 0.000000840 35 1 -0.000000287 0.000001845 -0.000002221 36 1 -0.000000154 0.000001452 -0.000002511 37 1 -0.000000036 0.000000645 -0.000003693 38 1 -0.000000216 0.000001395 0.000001637 39 1 -0.000000553 0.000002669 0.000000750 40 1 0.000000169 -0.000001241 -0.000000328 41 1 -0.000000656 0.000003300 0.000000743 42 1 0.000000420 -0.000002610 0.000003294 43 1 0.000000736 -0.000003499 -0.000001982 44 1 -0.000000347 0.000001202 0.000005585 45 1 0.000000456 -0.000002451 -0.000001931 46 1 -0.000000279 0.000001657 -0.000000651 47 1 0.000000235 -0.000001290 -0.000001618 48 1 -0.000000521 0.000002829 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005585 RMS 0.000001540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000070 Search for a local minimum. Step number 87 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 87 DE= -8.64D-12 DEPred=-1.07D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00247 0.00274 0.00335 0.00514 Eigenvalues --- 0.00590 0.00975 0.01299 0.01480 0.01494 Eigenvalues --- 0.01805 0.01911 0.01962 0.02056 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02164 0.02174 Eigenvalues --- 0.02184 0.02191 0.02203 0.02209 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02507 0.02711 0.02912 0.03881 0.04785 Eigenvalues --- 0.04873 0.04961 0.05318 0.05595 0.05624 Eigenvalues --- 0.05694 0.05904 0.06214 0.06716 0.06992 Eigenvalues --- 0.07502 0.08158 0.08591 0.09339 0.12362 Eigenvalues --- 0.14468 0.14903 0.15653 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16042 0.16108 0.16134 0.16983 0.17344 Eigenvalues --- 0.17938 0.18735 0.20213 0.21678 0.21984 Eigenvalues --- 0.22572 0.22711 0.23390 0.23700 0.24142 Eigenvalues --- 0.24150 0.24641 0.24775 0.24941 0.25025 Eigenvalues --- 0.25123 0.25790 0.25874 0.26248 0.26953 Eigenvalues --- 0.27430 0.28323 0.29295 0.29528 0.30892 Eigenvalues --- 0.32227 0.32869 0.33871 0.34441 0.34493 Eigenvalues --- 0.34526 0.34551 0.34833 0.34958 0.35330 Eigenvalues --- 0.35397 0.35419 0.35460 0.35481 0.35545 Eigenvalues --- 0.35581 0.35627 0.35693 0.36020 0.36067 Eigenvalues --- 0.36362 0.41290 0.41943 0.42203 0.42367 Eigenvalues --- 0.42938 0.44015 0.44950 0.45667 0.46278 Eigenvalues --- 0.46647 0.47030 0.47318 0.47498 0.47654 Eigenvalues --- 0.47803 0.48830 0.49334 0.50221 0.52119 Eigenvalues --- 0.53163 0.54327 0.55887 0.56870 0.61397 Eigenvalues --- 0.64079 0.66763 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.62950875D-12. 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=T Rises=F RFO-DIIS coefs: 0.17124 0.82876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 0.00000 1.89092 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.725642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717519 2.571038 2 9 0 -3.569026 -1.119712 1.742110 3 9 0 -7.011738 -1.113253 -1.426530 4 8 0 -0.871374 0.273084 -1.265540 5 7 0 -2.120346 2.042580 0.712833 6 7 0 1.547401 -1.021875 0.237515 7 7 0 -1.811963 2.737062 -0.404578 8 7 0 -3.473042 3.764838 0.721326 9 7 0 8.646066 0.961517 -1.665563 10 6 0 -1.558782 -0.215580 -0.141349 11 6 0 -0.888441 -1.567457 0.262997 12 6 0 -1.430086 0.804263 1.015063 13 6 0 -3.037042 -0.461436 -0.474263 14 6 0 -0.806235 -2.524824 -0.929123 15 6 0 0.476072 -1.387601 0.873745 16 6 0 -3.968786 -0.897425 0.469178 17 6 0 -3.518167 -0.259364 -1.770199 18 6 0 2.649628 -0.972630 1.061987 19 6 0 -5.304876 -1.123502 0.181510 20 6 0 -4.850650 -0.472844 -2.110427 21 6 0 -3.111939 2.667134 1.367518 22 6 0 2.402369 -1.318539 2.368228 23 6 0 -5.723338 -0.901800 -1.122347 24 6 0 3.944641 -0.566127 0.496864 25 6 0 -2.653413 3.757821 -0.355637 26 6 0 5.123524 -0.588441 1.258142 27 6 0 4.012550 -0.142364 -0.838926 28 6 0 6.332667 -0.196572 0.707988 29 6 0 5.216855 0.251227 -1.400602 30 6 0 6.386803 0.227250 -0.628484 31 6 0 7.632076 0.631891 -1.200426 32 1 0 -1.531286 -2.011217 1.029341 33 1 0 -0.370865 1.027316 1.166631 34 1 0 -1.849770 0.411546 1.941057 35 1 0 -0.150368 -2.115415 -1.698762 36 1 0 -1.797032 -2.688984 -1.360410 37 1 0 -0.407138 -3.490106 -0.606788 38 1 0 -1.063173 1.229332 -1.327825 39 1 0 -2.812909 0.067741 -2.525792 40 1 0 -5.990690 -1.460214 0.949682 41 1 0 -5.210842 -0.312607 -3.120353 42 1 0 -3.526606 2.297208 2.294934 43 1 0 3.085495 -1.356963 3.204659 44 1 0 -2.666608 4.519263 -1.123457 45 1 0 5.103896 -0.920115 2.290971 46 1 0 3.102764 -0.125637 -1.428308 47 1 0 7.237925 -0.218701 1.305253 48 1 0 5.258034 0.578567 -2.434105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616127 4.273542 6.296977 0.000000 5 N 5.081980 3.627420 6.201764 2.933429 0.000000 6 N 2.562442 5.333967 8.719877 3.128348 4.803039 7 N 5.937844 4.750815 6.550341 2.774374 1.351300 8 N 7.162850 4.990996 6.397767 4.786299 2.189984 9 N 9.353282 12.851156 15.796475 9.550687 11.078858 10 C 3.865282 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678377 2.967380 6.386946 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419867 2.918840 14 C 3.914430 4.091802 6.383433 2.818813 5.028329 15 C 1.750525 4.145918 7.837973 3.024901 4.305047 16 C 5.229850 1.352618 3.591635 3.738088 3.481340 17 C 6.259744 3.616504 3.612793 2.746579 3.663099 18 C 2.538324 6.257464 9.977699 4.400754 5.653852 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355448 4.135805 4.663981 21 C 5.965175 3.832681 6.107901 4.205306 1.342362 22 C 1.712523 6.007421 10.152228 5.143435 5.873024 23 C 7.496825 3.590774 1.340602 4.994238 5.001881 24 C 3.979658 7.636248 11.137371 5.196570 6.605760 25 C 7.079808 5.387877 6.623380 4.018331 2.089938 26 C 4.704441 8.722207 12.439754 6.561249 7.726143 27 C 4.975674 8.068287 11.082546 4.920092 6.692858 28 C 6.079267 9.998256 13.545096 7.484223 8.744556 29 C 6.293516 9.431215 12.304510 6.089766 7.842836 30 C 6.767552 10.322429 13.489059 7.286225 8.801485 31 C 8.192397 11.712870 14.749168 8.511266 10.037946 32 H 2.768477 2.335638 6.072313 3.304541 4.108581 33 H 3.280457 3.894758 7.443636 2.595155 2.073012 34 H 3.418377 2.310881 6.349139 3.355398 2.059616 35 H 4.381670 4.951590 6.939512 2.532282 5.194759 36 H 4.783740 3.902334 5.447977 3.104785 5.175961 37 H 3.818133 4.597132 7.066975 3.848514 5.940294 38 H 5.212519 4.606713 6.393971 0.977280 2.437883 39 H 6.469516 4.494079 4.498143 2.323782 3.855947 40 H 6.937100 2.570669 2.609464 5.841141 5.225441 41 H 8.360011 5.195241 2.598711 4.755455 5.458149 42 H 5.871815 3.461612 6.134059 4.881016 2.132005 43 H 2.447238 6.817476 11.111319 6.188420 6.698274 44 H 8.013466 6.389356 7.120200 4.612277 3.131186 45 H 4.435788 8.692563 12.674608 7.055235 7.966037 46 H 4.905847 7.453356 10.162605 3.997404 6.047026 47 H 6.778647 10.853241 14.536703 8.521241 9.645807 48 H 7.116990 9.911706 12.426776 6.247280 8.153959 6 7 8 9 10 6 N 0.000000 7 N 5.082049 0.000000 8 N 6.953528 2.254588 0.000000 9 N 7.612265 10.682369 12.666042 0.000000 10 C 3.231412 2.975145 4.500259 10.384975 0.000000 11 C 2.496324 4.452800 5.943366 10.050963 1.562185 12 C 3.578379 2.428357 3.609010 10.427815 1.547233 13 C 4.673097 3.425794 4.413720 11.829581 1.535099 14 C 3.026467 5.382758 7.028207 10.101629 2.553336 15 C 1.298573 4.886927 6.493564 8.872161 2.558257 16 C 5.522452 4.315649 4.695321 12.928545 2.577940 17 C 5.502029 3.708722 4.733279 12.225795 2.548384 18 C 1.377346 5.984849 7.748983 6.865692 4.442055 19 C 6.853260 5.239074 5.248132 14.226305 3.868046 20 C 6.837348 4.737831 5.279638 13.580009 3.844457 21 C 6.049392 2.198898 1.323978 12.262112 3.605415 22 C 2.314933 6.472785 7.941881 7.775209 4.817178 23 C 7.397790 5.390303 5.499134 14.499890 4.333218 24 C 2.453921 6.697921 8.592419 5.395663 5.551384 25 C 6.390944 1.323776 1.353399 11.713815 4.126991 26 C 3.744089 7.869218 9.650915 4.833086 6.837457 27 C 2.830057 6.511889 8.586892 4.834392 5.615311 28 C 4.878652 8.728059 10.575674 3.510944 7.937046 29 C 4.215342 7.521683 9.610533 3.512008 6.907451 30 C 5.072482 8.577240 10.561868 2.592094 7.972811 31 C 6.467294 9.708502 11.697528 1.163263 9.290411 32 H 3.329280 4.968002 6.101483 10.939751 2.143730 33 H 2.956719 2.732891 4.161229 9.451492 2.160266 34 H 4.061715 3.303249 3.920119 11.111829 2.194169 35 H 2.797752 5.289833 7.174563 9.319113 2.831702 36 H 4.064216 5.509611 6.985303 11.066959 2.767779 37 H 3.259637 6.386864 7.987357 10.143887 3.502204 38 H 3.785937 1.919980 4.054045 9.718802 1.934198 39 H 5.275930 3.553409 4.964683 11.525924 2.708999 40 H 7.584336 6.075599 5.804470 15.064492 4.730885 41 H 7.579722 5.313031 5.865493 13.991201 4.713961 42 H 6.402721 3.228132 2.152452 12.870258 4.015210 43 H 3.358863 7.332989 8.684135 7.746894 5.836765 44 H 7.093260 2.103200 2.150050 11.871311 4.960903 45 H 4.108003 8.274662 9.898305 5.633974 7.127680 46 H 2.448951 5.779066 7.937124 5.653883 4.836772 47 H 5.845272 9.672669 11.442656 3.493068 8.914859 48 H 4.844353 7.665699 9.815333 3.495149 7.235771 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072616 0.000000 15 C 1.505741 2.908209 3.875162 2.487553 0.000000 16 C 3.159111 3.104631 1.395821 3.821702 4.490068 17 C 3.572178 3.639926 1.397055 3.632395 4.921108 18 C 3.675613 4.450125 5.912664 4.279814 2.220806 19 C 4.439441 4.407390 2.451824 4.840970 5.828233 20 C 4.746622 4.806241 2.442609 4.686512 6.173818 21 C 4.908734 2.534391 3.631214 6.127582 5.436774 22 C 3.914509 4.585309 6.196900 4.756341 2.439030 23 C 5.073313 5.090303 2.798235 5.181645 6.530932 24 C 4.941258 5.570834 7.049677 5.332987 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171913 6.704366 8.343392 6.610276 4.731303 27 C 5.221574 5.827149 7.066225 5.376331 4.121958 28 C 7.363541 7.833027 9.447715 7.685363 5.978774 29 C 6.584057 7.093878 8.336234 6.648786 5.507580 30 C 7.546183 8.008617 9.450234 7.707404 6.308817 31 C 8.920647 9.330643 10.749547 9.013520 7.719387 32 H 1.094284 2.817334 2.632479 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147220 2.575832 34 H 2.767037 1.089875 2.829397 4.236646 3.128199 35 H 2.166450 4.186531 3.545127 1.090927 2.745894 36 H 2.172283 4.240318 2.699046 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.784001 3.750270 39 H 3.762286 3.871991 2.130501 3.646572 4.948967 40 H 5.149368 5.092273 3.427713 5.616216 6.467616 41 H 5.630707 5.713421 3.427732 5.394067 7.032028 42 H 5.101404 2.874431 3.939321 6.406790 5.623080 43 H 4.948722 5.464037 7.198742 5.796345 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359231 6.877088 8.609981 6.919085 4.862492 46 H 4.568268 5.232734 6.222554 4.613627 3.713692 47 H 8.303207 8.732988 10.430749 8.661359 6.875695 48 H 7.046909 7.528522 8.586668 6.976486 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645335 6.824347 0.000000 19 C 1.385280 2.783565 8.004507 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774557 4.309835 6.821794 4.537015 4.997868 22 C 6.661482 7.300765 1.373701 8.013826 8.566203 23 C 2.368844 2.386465 8.653490 1.387193 1.386322 24 C 7.920408 7.805586 1.470261 9.271660 9.174084 25 C 4.907325 4.345866 7.246314 5.580869 5.079928 26 C 9.131705 9.162858 2.511223 10.497474 10.528285 27 C 8.122991 7.588983 2.482009 9.424349 8.960037 28 C 10.328028 10.157967 3.780524 11.686265 11.536307 29 C 9.444124 8.757734 3.762024 10.728457 10.118438 30 C 10.474158 9.982421 4.273626 11.797287 11.356348 31 C 11.819746 11.200308 5.702438 13.128439 12.564514 32 H 2.737831 3.854102 4.308105 3.968228 4.821090 33 H 4.139578 4.492886 3.624101 5.471833 5.749615 34 H 2.893107 4.123966 4.788871 4.170149 5.118785 35 H 4.556729 3.846049 4.094835 5.575685 4.996014 36 H 3.357617 3.005543 5.346650 4.139230 3.846867 37 H 4.534868 4.633543 4.297245 5.496368 5.577598 38 H 4.024288 2.904979 4.934037 5.079957 4.225500 39 H 3.352230 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654793 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706021 4.802233 7.096327 4.396597 5.369683 43 H 7.580034 8.340401 2.220076 8.921450 9.592404 44 H 5.794192 4.896805 7.949806 6.364291 5.537625 45 H 9.253810 9.553515 2.745285 10.622322 10.893362 46 H 7.362264 6.631101 2.669138 8.618333 7.990159 47 H 11.258333 11.187205 4.656185 12.625503 12.564438 48 H 9.784775 8.841075 4.629541 11.014243 10.168369 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075049 8.853524 0.000000 24 C 7.810719 2.539041 9.808381 0.000000 25 C 2.090242 7.664842 5.632437 7.934583 0.000000 26 C 8.856273 3.028204 11.109426 1.403498 9.054006 27 C 7.969944 3.776494 9.769575 1.403040 7.738222 28 C 9.891227 4.411627 12.214530 2.425657 9.875129 29 C 9.103181 4.958787 11.004305 2.426308 8.679244 30 C 10.008154 5.219718 12.172681 2.803571 9.709011 31 C 11.232561 6.624901 13.443415 4.232401 10.783154 32 H 4.949726 4.212608 4.840854 5.688374 6.038140 33 H 3.200444 3.825924 6.132689 4.648789 3.870786 34 H 2.647583 4.610461 5.110172 6.051176 4.137416 35 H 6.406695 4.867431 5.732635 4.897976 6.524118 36 H 6.152932 5.780642 4.320484 6.397093 6.580597 37 H 7.008953 4.632467 5.935243 5.357768 7.592185 38 H 3.678259 5.671193 5.128458 5.624177 3.141221 39 H 4.690856 7.285075 3.373465 7.429853 4.283888 40 H 5.049435 8.513271 2.162547 9.985752 6.330021 41 H 5.781457 9.439142 2.145188 9.847406 5.545492 42 H 1.081154 6.944908 5.170792 8.200688 3.149823 43 H 7.614238 1.080627 9.824749 2.948849 8.471823 44 H 3.135867 8.483297 6.223466 8.496779 1.081442 45 H 9.012272 2.731841 11.352536 2.165179 9.437344 46 H 7.364695 4.040699 8.865445 2.146876 7.026054 47 H 10.744840 5.071702 13.204325 3.408799 10.789340 48 H 9.427136 5.900528 11.158079 3.409678 8.776029 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141429 8.077002 7.520684 8.393763 33 H 5.727770 4.960316 6.829758 6.198033 7.037657 34 H 7.077653 6.511675 8.297140 7.818540 8.630043 35 H 6.236094 4.686378 7.176640 5.873413 7.026249 36 H 7.691762 6.364626 8.751137 7.605332 8.718675 37 H 6.518117 5.549316 7.615837 6.801251 7.744472 38 H 6.947427 5.280487 7.802320 6.356158 7.549529 39 H 8.816785 7.033957 9.704059 8.110291 9.394675 40 H 11.152618 10.246983 12.390333 11.578512 12.591286 41 H 11.227040 9.502887 12.162330 10.583587 11.874604 42 H 9.177508 8.521236 10.292842 9.710362 10.540720 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614927 8.150023 10.323771 8.968943 10.031482 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355022 3.255473 0.000000 34 H 9.991140 2.608148 1.779345 0.000000 35 H 8.268160 3.059467 4.258621 4.745712 0.000000 36 H 9.998095 2.498179 4.714953 4.529432 1.776223 37 H 9.053852 2.475427 4.853188 4.878072 1.774293 38 H 8.716682 4.034416 2.596615 3.460216 3.486852 39 H 10.543841 4.313188 4.529719 4.582421 3.541083 40 H 13.949181 4.494022 6.149578 4.651186 6.446154 41 H 13.019937 5.800376 6.602955 6.118749 5.556926 42 H 11.811309 4.913812 3.583908 2.548084 6.842502 43 H 6.635640 5.145360 4.667415 5.392694 5.923648 44 H 11.008201 6.969266 4.765358 5.189587 7.119086 45 H 4.581514 6.841627 5.918583 7.088668 6.704775 46 H 4.597875 5.574035 4.486547 6.014048 3.822987 47 H 2.675311 8.954792 7.711385 9.131684 8.198079 48 H 2.675983 8.049677 6.697102 8.348103 6.086796 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986579 4.819063 0.000000 39 H 3.160642 4.704103 2.417849 0.000000 40 H 4.942992 6.141588 6.058145 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419897 7.186381 4.509240 5.359038 4.690377 43 H 6.815659 5.592487 6.666617 8.346198 9.352685 44 H 7.264375 8.337994 3.665572 4.669475 7.148537 45 H 8.005266 6.735975 7.466495 9.319488 11.188413 46 H 5.530223 4.930919 4.381902 6.019722 9.493516 47 H 9.738506 8.532583 8.828257 10.760028 13.291502 48 H 7.848801 7.210226 6.450195 8.087612 11.922267 41 42 43 44 45 41 H 0.000000 42 H 6.242846 0.000000 43 H 10.484544 7.609234 0.000000 44 H 5.814438 4.166836 9.292433 0.000000 45 H 11.663846 9.210686 2.258230 10.080966 0.000000 46 H 8.486107 7.980053 4.793834 7.413075 4.297529 47 H 13.212365 11.098846 4.705960 11.244853 2.453100 48 H 10.529126 10.123608 6.345223 8.946890 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739913 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1681946031 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2965 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1326 378. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 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 0.000000568 -0.000002851 -0.000002012 2 9 0.000000391 -0.000002044 -0.000000422 3 9 -0.000000268 0.000001370 0.000000281 4 8 -0.000000289 0.000001341 0.000000584 5 7 -0.000000024 -0.000000821 0.000002863 6 7 0.000000057 -0.000000240 -0.000001400 7 7 -0.000000140 0.000000347 0.000003493 8 7 -0.000000029 -0.000000947 0.000005100 9 7 -0.000000350 0.000002049 -0.000000583 10 6 -0.000000040 0.000000066 0.000000207 11 6 0.000000061 -0.000000303 -0.000001474 12 6 0.000000190 -0.000001197 0.000001307 13 6 -0.000000112 0.000000416 0.000000150 14 6 -0.000000102 0.000000991 -0.000002550 15 6 0.000000192 -0.000001015 -0.000001474 16 6 0.000000130 -0.000000635 -0.000000171 17 6 -0.000000277 0.000001838 0.000000623 18 6 0.000000208 -0.000001128 -0.000001538 19 6 0.000000117 -0.000000368 -0.000000031 20 6 -0.000000404 0.000002195 0.000000534 21 6 0.000000289 -0.000001673 0.000003691 22 6 0.000000515 -0.000002612 -0.000001773 23 6 -0.000000242 0.000001063 0.000000251 24 6 0.000000164 -0.000000458 -0.000001322 25 6 -0.000000090 0.000000297 0.000004704 26 6 0.000000299 -0.000001277 -0.000001570 27 6 -0.000000157 0.000001014 -0.000000905 28 6 0.000000167 -0.000000614 -0.000001430 29 6 -0.000000223 0.000001666 -0.000000669 30 6 -0.000000102 0.000000861 -0.000000955 31 6 -0.000000363 0.000001481 -0.000000687 32 1 0.000000279 -0.000001198 -0.000001835 33 1 0.000000184 -0.000001321 0.000001316 34 1 0.000000405 -0.000002209 0.000000889 35 1 -0.000000293 0.000001847 -0.000002208 36 1 -0.000000185 0.000001441 -0.000002517 37 1 -0.000000029 0.000000638 -0.000003689 38 1 -0.000000277 0.000001429 0.000001662 39 1 -0.000000517 0.000002694 0.000000739 40 1 0.000000219 -0.000001237 -0.000000324 41 1 -0.000000629 0.000003301 0.000000779 42 1 0.000000428 -0.000002639 0.000003300 43 1 0.000000692 -0.000003495 -0.000002020 44 1 -0.000000350 0.000001183 0.000005615 45 1 0.000000482 -0.000002422 -0.000001951 46 1 -0.000000292 0.000001637 -0.000000668 47 1 0.000000257 -0.000001272 -0.000001606 48 1 -0.000000509 0.000002807 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000023 Search for a local minimum. Step number 88 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 88 DE= 3.00D-11 DEPred=-2.73D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00204 0.00255 0.00330 0.00518 Eigenvalues --- 0.00596 0.00975 0.01305 0.01478 0.01497 Eigenvalues --- 0.01804 0.01923 0.01965 0.02057 0.02068 Eigenvalues --- 0.02125 0.02132 0.02159 0.02166 0.02174 Eigenvalues --- 0.02183 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02298 0.02472 Eigenvalues --- 0.02507 0.02706 0.02913 0.03887 0.04794 Eigenvalues --- 0.04893 0.04964 0.05314 0.05597 0.05634 Eigenvalues --- 0.05694 0.05896 0.06198 0.06721 0.06985 Eigenvalues --- 0.07512 0.08200 0.08603 0.09340 0.12443 Eigenvalues --- 0.14590 0.15264 0.15663 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16018 Eigenvalues --- 0.16039 0.16108 0.16138 0.16965 0.17370 Eigenvalues --- 0.18025 0.18763 0.20075 0.21971 0.22007 Eigenvalues --- 0.22678 0.22785 0.23393 0.23809 0.24134 Eigenvalues --- 0.24183 0.24644 0.24776 0.24939 0.25026 Eigenvalues --- 0.25134 0.25787 0.25882 0.26376 0.26964 Eigenvalues --- 0.27414 0.28389 0.29139 0.29528 0.31062 Eigenvalues --- 0.32321 0.32885 0.33720 0.34441 0.34492 Eigenvalues --- 0.34519 0.34553 0.34825 0.34995 0.35352 Eigenvalues --- 0.35397 0.35419 0.35467 0.35484 0.35547 Eigenvalues --- 0.35580 0.35627 0.35705 0.36040 0.36060 Eigenvalues --- 0.36316 0.41303 0.41992 0.42355 0.42569 Eigenvalues --- 0.42987 0.44134 0.44931 0.45700 0.46276 Eigenvalues --- 0.46639 0.46951 0.47319 0.47494 0.47608 Eigenvalues --- 0.47830 0.48804 0.49353 0.50246 0.52231 Eigenvalues --- 0.53184 0.54427 0.55931 0.56874 0.61211 Eigenvalues --- 0.64083 0.66643 1.26345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.00529164D-13. 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=T Rises=F RFO-DIIS coefs: 0.71546 0.28454 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 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-3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.316782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717551 2.571028 2 9 0 -3.569021 -1.119705 1.742114 3 9 0 -7.011747 -1.113239 -1.426510 4 8 0 -0.871377 0.273071 -1.265551 5 7 0 -2.120331 2.042578 0.712824 6 7 0 1.547397 -1.021880 0.237512 7 7 0 -1.811953 2.737053 -0.404591 8 7 0 -3.473013 3.764847 0.721324 9 7 0 8.646056 0.961552 -1.665545 10 6 0 -1.558782 -0.215587 -0.141356 11 6 0 -0.888444 -1.567465 0.262990 12 6 0 -1.430076 0.804258 1.015053 13 6 0 -3.037044 -0.461438 -0.474263 14 6 0 -0.806240 -2.524833 -0.929131 15 6 0 0.476069 -1.387615 0.873739 16 6 0 -3.968786 -0.897420 0.469183 17 6 0 -3.518174 -0.259367 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181522 20 6 0 -4.850660 -0.472843 -2.110419 21 6 0 -3.111912 2.667141 1.367517 22 6 0 2.402366 -1.318566 2.368221 23 6 0 -5.723345 -0.901791 -1.122333 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653395 3.757820 -0.355646 26 6 0 5.123516 -0.588426 1.258150 27 6 0 4.012547 -0.142369 -0.838925 28 6 0 6.332658 -0.196548 0.708000 29 6 0 5.216851 0.251231 -1.400597 30 6 0 6.386795 0.227268 -0.628474 31 6 0 7.632068 0.631918 -1.200412 32 1 0 -1.531291 -2.011224 1.029333 33 1 0 -0.370853 1.027306 1.166617 34 1 0 -1.849757 0.411545 1.941050 35 1 0 -0.150371 -2.115426 -1.698768 36 1 0 -1.797038 -2.688988 -1.360419 37 1 0 -0.407149 -3.490116 -0.606795 38 1 0 -1.063173 1.229320 -1.327838 39 1 0 -2.812917 0.067732 -2.525794 40 1 0 -5.990690 -1.460198 0.949698 41 1 0 -5.210855 -0.312607 -3.120344 42 1 0 -3.526573 2.297223 2.294938 43 1 0 3.085492 -1.356999 3.204652 44 1 0 -2.666591 4.519259 -1.123469 45 1 0 5.103886 -0.920094 2.290981 46 1 0 3.102764 -0.125653 -1.428311 47 1 0 7.237912 -0.218666 1.305269 48 1 0 5.258032 0.578566 -2.434101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081991 3.627420 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719878 3.128348 4.803026 7 N 5.937858 4.750812 6.550338 2.774373 1.351300 8 N 7.162860 4.991000 6.397777 4.786302 2.189984 9 N 9.353282 12.851143 15.796478 9.550682 11.078825 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229847 1.352618 3.591635 3.738087 3.481341 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832685 6.107911 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143442 5.873024 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636238 11.137371 5.196571 6.605741 25 C 7.079821 5.387877 6.623383 4.018331 2.089938 26 C 4.704442 8.722194 12.439752 6.561248 7.726117 27 C 4.975675 8.068279 11.082550 4.920093 6.692841 28 C 6.079267 9.998242 13.545095 7.484220 8.744526 29 C 6.293516 9.431206 12.304514 6.089764 7.842813 30 C 6.767552 10.322417 13.489061 7.286222 8.801456 31 C 8.192397 11.712857 14.749170 8.511262 10.037914 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595156 2.073012 34 H 3.418384 2.310880 6.349139 3.355398 2.059616 35 H 4.381664 4.951596 6.939524 2.532281 5.194759 36 H 4.783736 3.902344 5.447985 3.104778 5.175961 37 H 3.818124 4.597136 7.066979 3.848512 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937094 2.570670 2.609464 5.841141 5.225441 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461619 6.134074 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188429 6.698278 44 H 8.013480 6.389356 7.120201 4.612277 3.131186 45 H 4.435789 8.692549 12.674605 7.055234 7.966010 46 H 4.905847 7.453351 10.162611 3.997407 6.047016 47 H 6.778647 10.853226 14.536701 8.521237 9.645773 48 H 7.116990 9.911698 12.426783 6.247278 8.153938 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682339 12.665996 0.000000 10 C 3.231408 2.975143 4.500262 10.384966 0.000000 11 C 2.496325 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425792 4.413727 11.829576 1.535099 14 C 3.026472 5.382755 7.028211 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695327 12.928537 2.577940 17 C 5.502029 3.708720 4.733288 12.225796 2.548383 18 C 1.377346 5.984843 7.748969 6.865692 4.442052 19 C 6.853258 5.239071 5.248140 14.226301 3.868046 20 C 6.837350 4.737828 5.279649 13.580013 3.844457 21 C 6.049376 2.198897 1.323978 12.262069 3.605418 22 C 2.314933 6.472791 7.941879 7.775209 4.817180 23 C 7.397790 5.390300 5.499144 14.499890 4.333218 24 C 2.453921 6.697907 8.592395 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713776 4.126992 26 C 3.744090 7.869197 9.650880 4.833086 6.837450 27 C 2.830056 6.511876 8.586870 4.834392 5.615307 28 C 4.878652 8.728033 10.575633 3.510944 7.937038 29 C 4.215341 7.521664 9.610504 3.512008 6.907446 30 C 5.072482 8.577216 10.561830 2.592093 7.972804 31 C 6.467294 9.708474 11.697484 1.163263 9.290402 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451461 2.160266 34 H 4.061700 3.303249 3.920119 11.111802 2.194169 35 H 2.797756 5.289830 7.174567 9.319121 2.831703 36 H 4.064220 5.509606 6.985309 11.066967 2.767778 37 H 3.259647 6.386862 7.987360 10.143906 3.502204 38 H 3.785934 1.919978 4.054047 9.718790 1.934199 39 H 5.275932 3.553408 4.964692 11.525928 2.708999 40 H 7.584332 6.075596 5.804477 15.064485 4.730885 41 H 7.579725 5.313029 5.865505 13.991208 4.713961 42 H 6.402704 3.228132 2.152452 12.870212 4.015214 43 H 3.358863 7.332999 8.684136 7.746894 5.836769 44 H 7.093250 2.103200 2.150051 11.871273 4.960903 45 H 4.108005 8.274640 9.898267 5.633974 7.127673 46 H 2.448949 5.779060 7.937113 5.653883 4.836770 47 H 5.845273 9.672640 11.442609 3.493067 8.914850 48 H 4.844353 7.665681 9.815307 3.495149 7.235766 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436771 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570817 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704344 8.343387 6.610285 4.731304 27 C 5.221574 5.827134 7.066224 5.376335 4.121957 28 C 7.363542 7.833003 9.447710 7.685374 5.978774 29 C 6.584057 7.093860 8.336232 6.648792 5.507580 30 C 7.546184 8.008594 9.450230 7.707413 6.308818 31 C 8.920648 9.330618 10.749542 9.013529 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735584 3.783998 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359234 6.877066 8.609975 6.919096 4.862493 46 H 4.568267 5.232724 6.222555 4.613627 3.713692 47 H 8.303209 8.732962 10.430743 8.661370 6.875695 48 H 7.046908 7.528505 8.586667 6.976490 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783564 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309844 6.821778 4.537024 4.997878 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271656 9.174086 25 C 4.907326 4.345870 7.246305 5.580870 5.079932 26 C 9.131697 9.162858 2.511223 10.497468 10.528285 27 C 8.122988 7.588986 2.482009 9.424348 8.960042 28 C 10.328020 10.157966 3.780524 11.686259 11.536308 29 C 9.444120 8.757738 3.762024 10.728455 10.118444 30 C 10.474151 9.982422 4.273627 11.797283 11.356351 31 C 11.819739 11.200309 5.702438 13.128434 12.564517 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170148 5.118785 35 H 4.556736 3.846057 4.094836 5.575695 4.996023 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297252 5.496372 5.577599 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706032 4.802244 7.096308 4.396610 5.369696 43 H 7.580029 8.340403 2.220076 8.921444 9.592404 44 H 5.794192 4.896807 7.949799 6.364291 5.537627 45 H 9.253801 9.553514 2.745286 10.622314 10.893361 46 H 7.362263 6.631106 2.669138 8.618334 7.990166 47 H 11.258323 11.187204 4.656185 12.625495 12.564438 48 H 9.784772 8.841079 4.629541 11.014243 10.168376 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810694 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632440 7.934564 0.000000 26 C 8.856238 3.028204 11.109423 1.403498 9.053979 27 C 7.969922 3.776494 9.769577 1.403040 7.738205 28 C 9.891187 4.411627 12.214528 2.425657 9.875096 29 C 9.103152 4.958788 11.004307 2.426309 8.679220 30 C 10.008117 5.219719 12.172681 2.803571 9.708979 31 C 11.232520 6.624901 13.443415 4.232401 10.783118 32 H 4.949731 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648768 3.870786 34 H 2.647583 4.610456 5.110172 6.051157 4.137416 35 H 6.406698 4.867428 5.732646 4.897981 6.524118 36 H 6.152939 5.780641 4.320491 6.397098 6.580596 37 H 7.008957 4.632465 5.935246 5.357781 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429858 4.283893 40 H 5.049442 8.513264 2.162546 9.985746 6.330022 41 H 5.781467 9.439144 2.145188 9.847411 5.545496 42 H 1.081154 6.944899 5.170807 8.200659 3.149823 43 H 7.614236 1.080627 9.824746 2.948849 8.471831 44 H 3.135868 8.483303 6.223467 8.496763 1.081442 45 H 9.012235 2.731841 11.352532 2.165179 9.437315 46 H 7.364683 4.040700 8.865450 2.146876 7.026046 47 H 10.744795 5.071702 13.204321 3.408799 10.789302 48 H 9.427111 5.900529 11.158084 3.409678 8.776007 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393764 33 H 5.727744 4.960296 6.829729 6.198009 7.037629 34 H 7.077629 6.511659 8.297114 7.818520 8.630018 35 H 6.236102 4.686381 7.176648 5.873418 7.026257 36 H 7.691770 6.364629 8.751146 7.605336 8.718682 37 H 6.518135 5.549325 7.615857 6.801263 7.744488 38 H 6.947420 5.280483 7.802310 6.356150 7.549519 39 H 8.816788 7.033963 9.704062 8.110297 9.394679 40 H 11.152610 10.246981 12.390324 11.578509 12.591280 41 H 11.227043 9.502894 12.162334 10.583595 11.874610 42 H 9.177469 8.521212 10.292799 9.710331 10.540680 43 H 2.921149 4.322647 4.257229 5.323290 5.301072 44 H 9.614901 8.150008 10.323740 8.968920 10.031452 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354992 3.255477 0.000000 34 H 9.991114 2.608152 1.779345 0.000000 35 H 8.268168 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714950 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596617 3.460217 3.486850 39 H 10.543845 4.313184 4.529720 4.582422 3.541088 40 H 13.949174 4.494020 6.149578 4.651186 6.446164 41 H 13.019943 5.800371 6.602955 6.118749 5.556935 42 H 11.811265 4.913819 3.583904 2.548084 6.842507 43 H 6.635641 5.145358 4.667421 5.392692 5.923644 44 H 11.008166 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841629 5.918558 7.088643 6.704784 46 H 4.597874 5.574034 4.486533 6.014037 3.822986 47 H 2.675311 8.954794 7.711354 9.131655 8.198089 48 H 2.675983 8.049677 6.697080 8.348084 6.086799 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704101 2.417849 0.000000 40 H 4.943004 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359048 4.690389 43 H 6.815657 5.592483 6.666628 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669478 7.148536 45 H 8.005277 6.735995 7.466487 9.319490 11.188403 46 H 5.530222 4.930922 4.381903 6.019730 9.493516 47 H 9.738517 8.532605 8.828246 10.760030 13.291492 48 H 7.848803 7.210236 6.450188 8.087619 11.922265 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609226 0.000000 44 H 5.814441 4.166837 9.292444 0.000000 45 H 11.663848 9.210644 2.258228 10.080940 0.000000 46 H 8.486117 7.980039 4.793836 7.413069 4.297529 47 H 13.212368 11.098797 4.705959 11.244816 2.453100 48 H 10.529136 10.123581 6.345225 8.946869 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684738178 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2957. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2266 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2957. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1622 718. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 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 0.000000563 -0.000002849 -0.000001927 2 9 0.000000372 -0.000002062 -0.000000411 3 9 -0.000000280 0.000001368 0.000000259 4 8 -0.000000249 0.000001395 0.000000591 5 7 0.000000095 -0.000000800 0.000002729 6 7 -0.000000011 -0.000000278 -0.000001319 7 7 -0.000000158 0.000000338 0.000003604 8 7 -0.000000031 -0.000000870 0.000005001 9 7 -0.000000334 0.000002059 -0.000000589 10 6 -0.000000064 0.000000128 0.000000162 11 6 0.000000143 -0.000000378 -0.000001437 12 6 0.000000187 -0.000001172 0.000001258 13 6 -0.000000108 0.000000407 0.000000231 14 6 -0.000000132 0.000000995 -0.000002534 15 6 0.000000248 -0.000000937 -0.000001606 16 6 0.000000185 -0.000000607 -0.000000168 17 6 -0.000000330 0.000001846 0.000000548 18 6 0.000000293 -0.000001137 -0.000001519 19 6 0.000000041 -0.000000380 -0.000000070 20 6 -0.000000379 0.000002200 0.000000518 21 6 0.000000261 -0.000001707 0.000003632 22 6 0.000000484 -0.000002573 -0.000001837 23 6 -0.000000190 0.000001054 0.000000292 24 6 0.000000090 -0.000000469 -0.000001336 25 6 -0.000000119 0.000000277 0.000004755 26 6 0.000000326 -0.000001281 -0.000001567 27 6 -0.000000145 0.000001036 -0.000000905 28 6 0.000000169 -0.000000601 -0.000001536 29 6 -0.000000182 0.000001674 -0.000000605 30 6 -0.000000069 0.000000855 -0.000000958 31 6 -0.000000444 0.000001452 -0.000000653 32 1 0.000000270 -0.000001214 -0.000001825 33 1 0.000000211 -0.000001345 0.000001309 34 1 0.000000388 -0.000002217 0.000000923 35 1 -0.000000288 0.000001848 -0.000002216 36 1 -0.000000196 0.000001429 -0.000002523 37 1 -0.000000025 0.000000634 -0.000003696 38 1 -0.000000307 0.000001388 0.000001683 39 1 -0.000000527 0.000002710 0.000000734 40 1 0.000000237 -0.000001239 -0.000000310 41 1 -0.000000623 0.000003297 0.000000805 42 1 0.000000387 -0.000002655 0.000003368 43 1 0.000000692 -0.000003496 -0.000002019 44 1 -0.000000354 0.000001158 0.000005662 45 1 0.000000481 -0.000002446 -0.000001940 46 1 -0.000000298 0.000001649 -0.000000660 47 1 0.000000244 -0.000001299 -0.000001599 48 1 -0.000000524 0.000002814 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005662 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000025 Search for a local minimum. Step number 89 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 89 DE= -2.91D-11 DEPred=-2.32D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00226 0.00249 0.00334 0.00511 Eigenvalues --- 0.00593 0.00976 0.01307 0.01481 0.01494 Eigenvalues --- 0.01804 0.01916 0.01962 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02159 0.02163 0.02174 Eigenvalues --- 0.02184 0.02191 0.02203 0.02209 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02299 0.02469 Eigenvalues --- 0.02506 0.02708 0.02911 0.03884 0.04807 Eigenvalues --- 0.04883 0.04961 0.05318 0.05596 0.05635 Eigenvalues --- 0.05694 0.05901 0.06196 0.06721 0.06994 Eigenvalues --- 0.07503 0.08164 0.08608 0.09342 0.12394 Eigenvalues --- 0.14583 0.15072 0.15696 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16012 0.16018 Eigenvalues --- 0.16039 0.16111 0.16136 0.16997 0.17383 Eigenvalues --- 0.17951 0.18746 0.20266 0.21859 0.21985 Eigenvalues --- 0.22629 0.22743 0.23401 0.23719 0.24156 Eigenvalues --- 0.24173 0.24656 0.24780 0.24945 0.25028 Eigenvalues --- 0.25125 0.25792 0.25883 0.26314 0.26989 Eigenvalues --- 0.27449 0.28395 0.29273 0.29528 0.30980 Eigenvalues --- 0.32290 0.32912 0.33928 0.34440 0.34495 Eigenvalues --- 0.34526 0.34554 0.34833 0.35013 0.35344 Eigenvalues --- 0.35396 0.35419 0.35467 0.35482 0.35545 Eigenvalues --- 0.35580 0.35627 0.35707 0.36050 0.36068 Eigenvalues --- 0.36364 0.41349 0.42024 0.42360 0.42429 Eigenvalues --- 0.42948 0.44118 0.44938 0.45693 0.46273 Eigenvalues --- 0.46644 0.47023 0.47317 0.47513 0.47627 Eigenvalues --- 0.47818 0.48819 0.49365 0.50307 0.52153 Eigenvalues --- 0.53171 0.54366 0.55909 0.56898 0.61376 Eigenvalues --- 0.64108 0.66761 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.02199650D-12. 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=T Rises=F RFO-DIIS coefs: 0.42164 0.57836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 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2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 0.00000 2.07330 A74 2.09961 0.00000 -0.00000 0.00000 -0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 -0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00667 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 -0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13423 0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13125 -0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09630 -0.00000 -0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 -0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 -0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 0.00000 -0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 -0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 -0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 -0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 0.00000 -0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 0.00000 -0.00000 -0.00000 -0.00000 -3.06429 D57 -1.07144 -0.00000 -0.00000 -0.00000 -0.00000 -1.07145 D58 3.10893 -0.00000 -0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 -0.00000 -0.00000 -0.00000 -0.00000 1.02029 D60 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-3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.480189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717527 2.571035 2 9 0 -3.569025 -1.119710 1.742111 3 9 0 -7.011740 -1.113249 -1.426525 4 8 0 -0.871375 0.273081 -1.265542 5 7 0 -2.120343 2.042580 0.712832 6 7 0 1.547400 -1.021876 0.237514 7 7 0 -1.811962 2.737060 -0.404580 8 7 0 -3.473036 3.764840 0.721328 9 7 0 8.646064 0.961523 -1.665559 10 6 0 -1.558782 -0.215582 -0.141350 11 6 0 -0.888442 -1.567459 0.262995 12 6 0 -1.430084 0.804262 1.015061 13 6 0 -3.037042 -0.461436 -0.474264 14 6 0 -0.806236 -2.524826 -0.929126 15 6 0 0.476071 -1.387605 0.873743 16 6 0 -3.968786 -0.897424 0.469179 17 6 0 -3.518168 -0.259364 -1.770198 18 6 0 2.649627 -0.972632 1.061986 19 6 0 -5.304877 -1.123499 0.181512 20 6 0 -4.850653 -0.472843 -2.110425 21 6 0 -3.111932 2.667135 1.367520 22 6 0 2.402368 -1.318546 2.368226 23 6 0 -5.723340 -0.901798 -1.122344 24 6 0 3.944640 -0.566127 0.496864 25 6 0 -2.653410 3.757821 -0.355638 26 6 0 5.123521 -0.588433 1.258145 27 6 0 4.012550 -0.142369 -0.838927 28 6 0 6.332664 -0.196562 0.707992 29 6 0 5.216855 0.251223 -1.400602 30 6 0 6.386801 0.227254 -0.628482 31 6 0 7.632075 0.631896 -1.200423 32 1 0 -1.531288 -2.011219 1.029338 33 1 0 -0.370862 1.027314 1.166628 34 1 0 -1.849766 0.411545 1.941056 35 1 0 -0.150369 -2.115416 -1.698764 36 1 0 -1.797033 -2.688985 -1.360413 37 1 0 -0.407141 -3.490108 -0.606791 38 1 0 -1.063173 1.229329 -1.327827 39 1 0 -2.812911 0.067740 -2.525793 40 1 0 -5.990690 -1.460210 0.949686 41 1 0 -5.210845 -0.312606 -3.120351 42 1 0 -3.526598 2.297211 2.294937 43 1 0 3.085494 -1.356972 3.204657 44 1 0 -2.666605 4.519263 -1.123458 45 1 0 5.103892 -0.920101 2.290976 46 1 0 3.102765 -0.125648 -1.428311 47 1 0 7.237920 -0.218685 1.305259 48 1 0 5.258035 0.578558 -2.434106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616129 4.273542 6.296977 0.000000 5 N 5.081982 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333965 8.719877 3.128348 4.803036 7 N 5.937847 4.750813 6.550340 2.774374 1.351300 8 N 7.162851 4.990996 6.397769 4.786300 2.189984 9 N 9.353282 12.851153 15.796476 9.550686 11.078851 10 C 3.865284 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678380 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918840 14 C 3.914429 4.091803 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616504 3.612793 2.746579 3.663100 18 C 2.538324 6.257461 9.977699 4.400754 5.653850 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663982 21 C 5.965177 3.832682 6.107904 4.205307 1.342362 22 C 1.712523 6.007419 10.152227 5.143436 5.873024 23 C 7.496824 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636245 11.137371 5.196570 6.605755 25 C 7.079811 5.387876 6.623380 4.018331 2.089938 26 C 4.704442 8.722203 12.439753 6.561248 7.726135 27 C 4.975675 8.068285 11.082548 4.920094 6.692857 28 C 6.079267 9.998252 13.545095 7.484222 8.744547 29 C 6.293516 9.431213 12.304511 6.089767 7.842833 30 C 6.767552 10.322426 13.489060 7.286224 8.801479 31 C 8.192397 11.712867 14.749168 8.511265 10.037939 32 H 2.768476 2.335638 6.072312 3.304541 4.108582 33 H 3.280460 3.894758 7.443636 2.595155 2.073012 34 H 3.418378 2.310881 6.349140 3.355398 2.059616 35 H 4.381669 4.951592 6.939515 2.532282 5.194759 36 H 4.783739 3.902336 5.447980 3.104783 5.175961 37 H 3.818131 4.597133 7.066976 3.848514 5.940294 38 H 5.212522 4.606712 6.393971 0.977280 2.437883 39 H 6.469516 4.494079 4.498143 2.323781 3.855948 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458150 42 H 5.871815 3.461613 6.134063 4.881016 2.132005 43 H 2.447238 6.817474 11.111318 6.188422 6.698274 44 H 8.013469 6.389355 7.120199 4.612277 3.131186 45 H 4.435788 8.692558 12.674607 7.055233 7.966027 46 H 4.905847 7.453356 10.162607 3.997408 6.047029 47 H 6.778647 10.853236 14.536702 8.521239 9.645796 48 H 7.116990 9.911705 12.426779 6.247281 8.153959 6 7 8 9 10 6 N 0.000000 7 N 5.082046 0.000000 8 N 6.953525 2.254588 0.000000 9 N 7.612265 10.682364 12.666033 0.000000 10 C 3.231411 2.975144 4.500260 10.384973 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578376 2.428357 3.609010 10.427809 1.547233 13 C 4.673097 3.425793 4.413722 11.829580 1.535099 14 C 3.026468 5.382757 7.028208 10.101630 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522451 4.315648 4.695322 12.928543 2.577940 17 C 5.502029 3.708721 4.733282 12.225795 2.548383 18 C 1.377346 5.984847 7.748980 6.865691 4.442054 19 C 6.853259 5.239072 5.248133 14.226304 3.868046 20 C 6.837348 4.737830 5.279641 13.580010 3.844457 21 C 6.049388 2.198898 1.323978 12.262102 3.605415 22 C 2.314933 6.472786 7.941880 7.775209 4.817179 23 C 7.397790 5.390301 5.499136 14.499890 4.333218 24 C 2.453921 6.697918 8.592414 5.395663 5.551383 25 C 6.390942 1.323776 1.353400 11.713807 4.126991 26 C 3.744089 7.869211 9.650904 4.833086 6.837454 27 C 2.830057 6.511890 8.586890 4.834392 5.615311 28 C 4.878652 8.728051 10.575662 3.510944 7.937044 29 C 4.215342 7.521682 9.610530 3.512008 6.907451 30 C 5.072482 8.577235 10.561860 2.592093 7.972810 31 C 6.467294 9.708496 11.697518 1.163263 9.290409 32 H 3.329280 4.968002 6.101484 10.939751 2.143730 33 H 2.956715 2.732891 4.161229 9.451485 2.160266 34 H 4.061711 3.303249 3.920118 11.111822 2.194169 35 H 2.797753 5.289833 7.174565 9.319114 2.831702 36 H 4.064217 5.509610 6.985305 11.066960 2.767779 37 H 3.259639 6.386864 7.987357 10.143891 3.502204 38 H 3.785936 1.919980 4.054046 9.718800 1.934199 39 H 5.275930 3.553409 4.964686 11.525925 2.708999 40 H 7.584335 6.075598 5.804471 15.064490 4.730885 41 H 7.579723 5.313030 5.865496 13.991203 4.713961 42 H 6.402717 3.228132 2.152452 12.870248 4.015211 43 H 3.358863 7.332991 8.684135 7.746894 5.836766 44 H 7.093258 2.103200 2.150051 11.871304 4.960903 45 H 4.108004 8.274653 9.898291 5.633974 7.127677 46 H 2.448950 5.779071 7.937128 5.653882 4.836774 47 H 5.845273 9.672659 11.442641 3.493067 8.914856 48 H 4.844353 7.665700 9.815333 3.495149 7.235771 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072617 0.000000 15 C 1.505741 2.908209 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821704 4.490068 17 C 3.572177 3.639926 1.397055 3.632396 4.921108 18 C 3.675613 4.450123 5.912663 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840971 5.828233 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631216 6.127583 5.436773 22 C 3.914509 4.585309 6.196900 4.756341 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530932 24 C 4.941259 5.570830 7.049676 5.332989 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171913 6.704359 8.343390 6.610279 4.731304 27 C 5.221574 5.827147 7.066225 5.376331 4.121958 28 C 7.363542 7.833020 9.447713 7.685367 5.978774 29 C 6.584057 7.093876 8.336235 6.648787 5.507580 30 C 7.546183 8.008612 9.450233 7.707406 6.308817 31 C 8.920647 9.330637 10.749546 9.013522 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575832 34 H 2.767036 1.089875 2.829397 4.236646 3.128197 35 H 2.166450 4.186531 3.545129 1.090927 2.745893 36 H 2.172283 4.240318 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.784000 3.750271 39 H 3.762286 3.871991 2.130501 3.646572 4.948967 40 H 5.149368 5.092273 3.427713 5.616218 6.467615 41 H 5.630707 5.713421 3.427732 5.394068 7.032029 42 H 5.101404 2.874430 3.939323 6.406792 5.623079 43 H 4.948722 5.464038 7.198742 5.796344 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359232 6.877080 8.609978 6.919090 4.862492 46 H 4.568267 5.232735 6.222556 4.613624 3.713692 47 H 8.303208 8.732979 10.430747 8.661363 6.875695 48 H 7.046909 7.528521 8.586669 6.976485 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645334 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774558 4.309837 6.821790 4.537017 4.997871 22 C 6.661481 7.300765 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920406 7.805587 1.470261 9.271659 9.174085 25 C 4.907325 4.345867 7.246312 5.580869 5.079929 26 C 9.131703 9.162857 2.511223 10.497472 10.528284 27 C 8.122991 7.588984 2.482009 9.424349 8.960038 28 C 10.328026 10.157966 3.780524 11.686263 11.536307 29 C 9.444124 8.757736 3.762024 10.728457 10.118440 30 C 10.474156 9.982421 4.273626 11.797286 11.356349 31 C 11.819744 11.200308 5.702437 13.128437 12.564515 32 H 2.737831 3.854101 4.308105 3.968228 4.821089 33 H 4.139578 4.492886 3.624098 5.471833 5.749615 34 H 2.893107 4.123966 4.788867 4.170149 5.118785 35 H 4.556731 3.846051 4.094835 5.575688 4.996016 36 H 3.357620 3.005543 5.346650 4.139232 3.846868 37 H 4.534869 4.633542 4.297247 5.496369 5.577598 38 H 4.024288 2.904979 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654792 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706024 4.802236 7.096322 4.396601 5.369687 43 H 7.580033 8.340401 2.220076 8.921448 9.592404 44 H 5.794192 4.896806 7.949805 6.364290 5.537625 45 H 9.253807 9.553514 2.745286 10.622319 10.893361 46 H 7.362265 6.631103 2.669138 8.618334 7.990162 47 H 11.258329 11.187204 4.656185 12.625500 12.564437 48 H 9.784775 8.841077 4.629541 11.014244 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075051 8.853524 0.000000 24 C 7.810713 2.539041 9.808381 0.000000 25 C 2.090242 7.664843 5.632437 7.934579 0.000000 26 C 8.856262 3.028204 11.109425 1.403498 9.053997 27 C 7.969942 3.776494 9.769576 1.403040 7.738222 28 C 9.891215 4.411627 12.214529 2.425657 9.875119 29 C 9.103177 4.958788 11.004306 2.426308 8.679242 30 C 10.008146 5.219719 12.172681 2.803571 9.709004 31 C 11.232551 6.624901 13.443415 4.232401 10.783147 32 H 4.949727 4.212607 4.840853 5.688374 6.038140 33 H 3.200444 3.825925 6.132690 4.648784 3.870786 34 H 2.647582 4.610459 5.110172 6.051171 4.137415 35 H 6.406696 4.867430 5.732638 4.897977 6.524118 36 H 6.152934 5.780642 4.320486 6.397094 6.580597 37 H 7.008954 4.632466 5.935243 5.357771 7.592185 38 H 3.678260 5.671195 5.128458 5.624176 3.141222 39 H 4.690858 7.285077 3.373465 7.429855 4.283890 40 H 5.049437 8.513269 2.162547 9.985751 6.330021 41 H 5.781460 9.439142 2.145188 9.847407 5.545493 42 H 1.081154 6.944905 5.170796 8.200680 3.149823 43 H 7.614237 1.080627 9.824748 2.948849 8.471825 44 H 3.135867 8.483299 6.223465 8.496776 1.081442 45 H 9.012258 2.731841 11.352534 2.165179 9.437333 46 H 7.364698 4.040700 8.865447 2.146876 7.026059 47 H 10.744826 5.071702 13.204324 3.408799 10.789327 48 H 9.427135 5.900528 11.158081 3.409678 8.776030 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141429 8.077003 7.520684 8.393763 33 H 5.727762 4.960314 6.829750 6.198029 7.037651 34 H 7.077645 6.511673 8.297132 7.818537 8.630037 35 H 6.236097 4.686377 7.176642 5.873413 7.026251 36 H 7.691765 6.364626 8.751140 7.605332 8.718676 37 H 6.518123 5.549316 7.615843 6.801252 7.744475 38 H 6.947424 5.280488 7.802316 6.356158 7.549527 39 H 8.816786 7.033960 9.704059 8.110294 9.394676 40 H 11.152616 10.246983 12.390330 11.578512 12.591284 41 H 11.227041 9.502889 12.162331 10.583590 11.874606 42 H 9.177496 8.521233 10.292830 9.710357 10.540710 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614919 8.150024 10.323762 8.968942 10.031476 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355015 3.255474 0.000000 34 H 9.991133 2.608149 1.779345 0.000000 35 H 8.268162 3.059467 4.258620 4.745712 0.000000 36 H 9.998096 2.498179 4.714952 4.529433 1.776222 37 H 9.053856 2.475427 4.853187 4.878072 1.774293 38 H 8.716679 4.034416 2.596616 3.460217 3.486851 39 H 10.543842 4.313187 4.529719 4.582422 3.541085 40 H 13.949179 4.494021 6.149578 4.651186 6.446157 41 H 13.019938 5.800375 6.602955 6.118749 5.556928 42 H 11.811299 4.913814 3.583907 2.548084 6.842503 43 H 6.635640 5.145359 4.667417 5.392693 5.923647 44 H 11.008195 6.969266 4.765358 5.189587 7.119086 45 H 4.581514 6.841628 5.918573 7.088659 6.704779 46 H 4.597874 5.574035 4.486548 6.014049 3.822984 47 H 2.675311 8.954793 7.711374 9.131674 8.198083 48 H 2.675983 8.049677 6.697100 8.348101 6.086794 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160640 4.704102 2.417849 0.000000 40 H 4.942995 6.141590 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419900 7.186382 4.509241 5.359041 4.690380 43 H 6.815658 5.592486 6.666619 8.346199 9.352683 44 H 7.264374 8.337994 3.665573 4.669476 7.148536 45 H 8.005271 6.735983 7.466491 9.319488 11.188410 46 H 5.530220 4.930916 4.381907 6.019725 9.493517 47 H 9.738510 8.532590 8.828253 10.760028 13.291499 48 H 7.848799 7.210225 6.450197 8.087615 11.922267 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.484545 7.609231 0.000000 44 H 5.814439 4.166836 9.292436 0.000000 45 H 11.663846 9.210671 2.258229 10.080956 0.000000 46 H 8.486110 7.980055 4.793835 7.413081 4.297529 47 H 13.212366 11.098831 4.705960 11.244841 2.453100 48 H 10.529129 10.123606 6.345224 8.946892 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739913 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682800430 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1604 853. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2685 1946. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 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 0.000000556 -0.000002865 -0.000001966 2 9 0.000000384 -0.000002050 -0.000000419 3 9 -0.000000257 0.000001373 0.000000280 4 8 -0.000000258 0.000001364 0.000000563 5 7 0.000000123 -0.000000914 0.000002775 6 7 0.000000102 -0.000000228 -0.000001335 7 7 -0.000000184 0.000000362 0.000003510 8 7 0.000000072 -0.000000870 0.000004925 9 7 -0.000000346 0.000002068 -0.000000580 10 6 -0.000000019 0.000000089 0.000000179 11 6 0.000000095 -0.000000330 -0.000001451 12 6 0.000000172 -0.000001164 0.000001275 13 6 -0.000000089 0.000000423 0.000000184 14 6 -0.000000119 0.000000981 -0.000002538 15 6 0.000000229 -0.000000988 -0.000001525 16 6 0.000000112 -0.000000654 -0.000000093 17 6 -0.000000351 0.000001840 0.000000522 18 6 0.000000213 -0.000001134 -0.000001521 19 6 0.000000078 -0.000000364 -0.000000062 20 6 -0.000000412 0.000002185 0.000000555 21 6 0.000000233 -0.000001625 0.000003672 22 6 0.000000533 -0.000002587 -0.000001862 23 6 -0.000000191 0.000001079 0.000000227 24 6 0.000000099 -0.000000475 -0.000001332 25 6 -0.000000202 0.000000319 0.000004824 26 6 0.000000294 -0.000001287 -0.000001578 27 6 -0.000000167 0.000001020 -0.000000882 28 6 0.000000155 -0.000000640 -0.000001406 29 6 -0.000000291 0.000001669 -0.000000662 30 6 -0.000000121 0.000000848 -0.000000933 31 6 -0.000000275 0.000001498 -0.000000733 32 1 0.000000258 -0.000001207 -0.000001826 33 1 0.000000212 -0.000001329 0.000001312 34 1 0.000000382 -0.000002232 0.000000934 35 1 -0.000000279 0.000001860 -0.000002220 36 1 -0.000000205 0.000001437 -0.000002524 37 1 -0.000000028 0.000000638 -0.000003687 38 1 -0.000000297 0.000001412 0.000001682 39 1 -0.000000510 0.000002697 0.000000738 40 1 0.000000226 -0.000001234 -0.000000314 41 1 -0.000000617 0.000003296 0.000000806 42 1 0.000000393 -0.000002669 0.000003384 43 1 0.000000684 -0.000003498 -0.000002029 44 1 -0.000000344 0.000001135 0.000005659 45 1 0.000000482 -0.000002432 -0.000001947 46 1 -0.000000280 0.000001640 -0.000000659 47 1 0.000000264 -0.000001277 -0.000001602 48 1 -0.000000508 0.000002819 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000050 RMS 0.000000013 Search for a local minimum. Step number 90 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 90 DE= 8.19D-12 DEPred=-3.48D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00237 0.00254 0.00330 0.00514 Eigenvalues --- 0.00593 0.00974 0.01298 0.01479 0.01496 Eigenvalues --- 0.01805 0.01924 0.01964 0.02057 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02166 0.02173 Eigenvalues --- 0.02185 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02472 Eigenvalues --- 0.02507 0.02710 0.02915 0.03885 0.04790 Eigenvalues --- 0.04887 0.04961 0.05316 0.05596 0.05630 Eigenvalues --- 0.05694 0.05897 0.06199 0.06720 0.06990 Eigenvalues --- 0.07513 0.08193 0.08597 0.09342 0.12406 Eigenvalues --- 0.14530 0.15116 0.15657 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16016 Eigenvalues --- 0.16036 0.16109 0.16133 0.16974 0.17363 Eigenvalues --- 0.17992 0.18770 0.20101 0.21854 0.21988 Eigenvalues --- 0.22642 0.22717 0.23385 0.23757 0.24135 Eigenvalues --- 0.24161 0.24640 0.24772 0.24940 0.25026 Eigenvalues --- 0.25128 0.25791 0.25876 0.26297 0.26979 Eigenvalues --- 0.27425 0.28346 0.29170 0.29529 0.30969 Eigenvalues --- 0.32288 0.32863 0.33783 0.34441 0.34492 Eigenvalues --- 0.34520 0.34553 0.34824 0.34988 0.35350 Eigenvalues --- 0.35396 0.35416 0.35461 0.35483 0.35546 Eigenvalues --- 0.35580 0.35626 0.35691 0.36034 0.36056 Eigenvalues --- 0.36335 0.41333 0.42047 0.42355 0.42465 Eigenvalues --- 0.42986 0.44042 0.44907 0.45680 0.46272 Eigenvalues --- 0.46631 0.46926 0.47307 0.47496 0.47603 Eigenvalues --- 0.47817 0.48805 0.49329 0.50247 0.52166 Eigenvalues --- 0.53180 0.54364 0.55909 0.56888 0.61300 Eigenvalues --- 0.64069 0.66703 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.11413756D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.79972936D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 -0.00000 2.08304 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0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 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-0.00253 D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.452216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717553 2.571030 2 9 0 -3.569020 -1.119698 1.742118 3 9 0 -7.011749 -1.113240 -1.426504 4 8 0 -0.871376 0.273064 -1.265554 5 7 0 -2.120327 2.042579 0.712816 6 7 0 1.547396 -1.021881 0.237514 7 7 0 -1.811949 2.737050 -0.404602 8 7 0 -3.473006 3.764850 0.721312 9 7 0 8.646051 0.961567 -1.665540 10 6 0 -1.558781 -0.215590 -0.141357 11 6 0 -0.888445 -1.567468 0.262993 12 6 0 -1.430073 0.804259 1.015049 13 6 0 -3.037044 -0.461440 -0.474262 14 6 0 -0.806242 -2.524838 -0.929125 15 6 0 0.476068 -1.387617 0.873741 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518174 -0.259373 -1.770197 18 6 0 2.649623 -0.972642 1.061986 19 6 0 -5.304879 -1.123488 0.181526 20 6 0 -4.850661 -0.472849 -2.110417 21 6 0 -3.111906 2.667146 1.367508 22 6 0 2.402366 -1.318568 2.368223 23 6 0 -5.723346 -0.901792 -1.122329 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653388 3.757818 -0.355660 26 6 0 5.123519 -0.588453 1.258143 27 6 0 4.012540 -0.142341 -0.838915 28 6 0 6.332660 -0.196571 0.707994 29 6 0 5.216843 0.251263 -1.400586 30 6 0 6.386792 0.227275 -0.628471 31 6 0 7.632063 0.631930 -1.200408 32 1 0 -1.531293 -2.011223 1.029338 33 1 0 -0.370850 1.027306 1.166611 34 1 0 -1.849754 0.411549 1.941048 35 1 0 -0.150372 -2.115434 -1.698763 36 1 0 -1.797040 -2.688994 -1.360413 37 1 0 -0.407152 -3.490121 -0.606786 38 1 0 -1.063171 1.229313 -1.327843 39 1 0 -2.812918 0.067722 -2.525796 40 1 0 -5.990691 -1.460191 0.949704 41 1 0 -5.210856 -0.312616 -3.120343 42 1 0 -3.526568 2.297231 2.294931 43 1 0 3.085493 -1.356999 3.204654 44 1 0 -2.666584 4.519255 -1.123485 45 1 0 5.103893 -0.920146 2.290965 46 1 0 3.102753 -0.125605 -1.428295 47 1 0 7.237919 -0.218709 1.305256 48 1 0 5.258019 0.578622 -2.434083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081995 3.627420 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128347 4.803022 7 N 5.937861 4.750812 6.550339 2.774372 1.351300 8 N 7.162864 4.991000 6.397779 4.786302 2.189985 9 N 9.353281 12.851139 15.796476 9.550678 11.078811 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918842 14 C 3.914423 4.091809 6.383440 2.818810 5.028329 15 C 1.750525 4.145913 7.837972 3.024905 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481341 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257454 9.977698 4.400757 5.653839 19 C 6.535786 2.334238 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832685 6.107912 4.205308 1.342362 22 C 1.712523 6.007413 10.152225 5.143444 5.873026 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636236 11.137371 5.196569 6.605736 25 C 7.079825 5.387877 6.623384 4.018331 2.089938 26 C 4.704441 8.722196 12.439753 6.561252 7.726125 27 C 4.975674 8.068272 11.082547 4.920084 6.692817 28 C 6.079267 9.998243 13.545095 7.484223 8.744530 29 C 6.293515 9.431199 12.304511 6.089756 7.842789 30 C 6.767552 10.322414 13.489060 7.286219 8.801446 31 C 8.192396 11.712853 14.749168 8.511258 10.037902 32 H 2.768475 2.335638 6.072308 3.304540 4.108584 33 H 3.280476 3.894757 7.443636 2.595156 2.073012 34 H 3.418387 2.310880 6.349139 3.355398 2.059617 35 H 4.381663 4.951597 6.939525 2.532280 5.194758 36 H 4.783734 3.902346 5.447987 3.104777 5.175962 37 H 3.818120 4.597137 7.066979 3.848512 5.940294 38 H 5.212534 4.606712 6.393971 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871824 3.461620 6.134075 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188431 6.698279 44 H 8.013483 6.389356 7.120202 4.612276 3.131186 45 H 4.435788 8.692554 12.674606 7.055241 7.966031 46 H 4.905847 7.453341 10.162606 3.997389 6.046978 47 H 6.778647 10.853228 14.536703 8.521242 9.645785 48 H 7.116990 9.911689 12.426778 6.247265 8.153903 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612265 10.682325 12.665978 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427780 1.547233 13 C 4.673094 3.425792 4.413728 11.829573 1.535099 14 C 3.026473 5.382754 7.028212 10.101642 2.553336 15 C 1.298573 4.886927 6.493561 8.872161 2.558257 16 C 5.522448 4.315647 4.695328 12.928534 2.577940 17 C 5.502029 3.708721 4.733290 12.225793 2.548383 18 C 1.377346 5.984841 7.748967 6.865691 4.442052 19 C 6.853257 5.239071 5.248141 14.226298 3.868046 20 C 6.837349 4.737829 5.279651 13.580011 3.844457 21 C 6.049373 2.198897 1.323978 12.262053 3.605418 22 C 2.314934 6.472793 7.941880 7.775208 4.817181 23 C 7.397789 5.390300 5.499145 14.499888 4.333218 24 C 2.453921 6.697902 8.592389 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713759 4.126992 26 C 3.744089 7.869206 9.650890 4.833085 6.837453 27 C 2.830058 6.511850 8.586842 4.834392 5.615298 28 C 4.878652 8.728039 10.575639 3.510943 7.937040 29 C 4.215342 7.521638 9.610475 3.512008 6.907437 30 C 5.072482 8.577205 10.561817 2.592093 7.972800 31 C 6.467294 9.708461 11.697468 1.163263 9.290398 32 H 3.329280 4.968003 6.101488 10.939752 2.143730 33 H 2.956697 2.732892 4.161228 9.451450 2.160266 34 H 4.061697 3.303249 3.920119 11.111792 2.194169 35 H 2.797757 5.289830 7.174567 9.319126 2.831703 36 H 4.064220 5.509606 6.985310 11.066971 2.767778 37 H 3.259649 6.386862 7.987360 10.143914 3.502204 38 H 3.785932 1.919978 4.054046 9.718782 1.934198 39 H 5.275932 3.553409 4.964693 11.525926 2.708999 40 H 7.584332 6.075596 5.804478 15.064483 4.730885 41 H 7.579725 5.313030 5.865506 13.991207 4.713961 42 H 6.402701 3.228132 2.152452 12.870197 4.015215 43 H 3.358863 7.333000 8.684137 7.746893 5.836769 44 H 7.093246 2.103200 2.150051 11.871254 4.960903 45 H 4.108003 8.274662 9.898293 5.633974 7.127680 46 H 2.448952 5.779016 7.937068 5.653882 4.836755 47 H 5.845272 9.672654 11.442624 3.493067 8.914854 48 H 4.844354 7.665641 9.815262 3.495149 7.235754 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450113 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570813 7.049673 5.332995 3.584387 25 C 5.644150 3.478340 4.238325 6.573628 6.146578 26 C 6.171913 6.704351 8.343389 6.610280 4.731303 27 C 5.221575 5.827116 7.066217 5.376346 4.121958 28 C 7.363542 7.833006 9.447711 7.685370 5.978774 29 C 6.584058 7.093842 8.336226 6.648802 5.507580 30 C 7.546184 8.008586 9.450227 7.707416 6.308817 31 C 8.920648 9.330609 10.749539 9.013533 7.719387 32 H 1.094284 2.817337 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783998 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616225 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032029 42 H 5.101407 2.874430 3.939331 6.406798 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036473 7.288203 6.982572 45 H 6.359231 6.877082 8.609980 6.919084 4.862491 46 H 4.568269 5.232694 6.222545 4.613646 3.713693 47 H 8.303207 8.732971 10.430746 8.661364 6.875695 48 H 7.046910 7.528480 8.586658 6.976506 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783564 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309845 6.821776 4.537024 4.997879 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271655 9.174086 25 C 4.907327 4.345871 7.246303 5.580871 5.079933 26 C 9.131699 9.162860 2.511223 10.497469 10.528287 27 C 8.122982 7.588981 2.482009 9.424343 8.960038 28 C 10.328021 10.157968 3.780524 11.686259 11.536309 29 C 9.444114 8.757733 3.762024 10.728451 10.118440 30 C 10.474148 9.982421 4.273626 11.797281 11.356350 31 C 11.819736 11.200307 5.702437 13.128431 12.564516 32 H 2.737829 3.854097 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624085 5.471832 5.749616 34 H 2.893106 4.123966 4.788855 4.170148 5.118785 35 H 4.556737 3.846057 4.094836 5.575696 4.996024 36 H 3.357628 3.005542 5.346652 4.139241 3.846870 37 H 4.534872 4.633542 4.297252 5.496373 5.577599 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706032 4.802245 7.096306 4.396611 5.369697 43 H 7.580029 8.340404 2.220076 8.921444 9.592405 44 H 5.794193 4.896809 7.949797 6.364292 5.537629 45 H 9.253805 9.553518 2.745285 10.622317 10.893364 46 H 7.362254 6.631098 2.669138 8.618327 7.990160 47 H 11.258325 11.187207 4.656185 12.625497 12.564440 48 H 9.784764 8.841072 4.629541 11.014237 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810688 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632441 7.934559 0.000000 26 C 8.856248 3.028204 11.109425 1.403498 9.053989 27 C 7.969897 3.776493 9.769574 1.403040 7.738177 28 C 9.891192 4.411627 12.214528 2.425657 9.875101 29 C 9.103126 4.958787 11.004304 2.426308 8.679190 30 C 10.008106 5.219718 12.172680 2.803571 9.708966 31 C 11.232506 6.624900 13.443413 4.232401 10.783102 32 H 4.949731 4.212607 4.840849 5.688375 6.038142 33 H 3.200442 3.825928 6.132690 4.648763 3.870786 34 H 2.647583 4.610457 5.110172 6.051153 4.137416 35 H 6.406698 4.867427 5.732647 4.897982 6.524118 36 H 6.152940 5.780640 4.320492 6.397099 6.580597 37 H 7.008957 4.632463 5.935246 5.357783 7.592185 38 H 3.678260 5.671203 5.128457 5.624171 3.141221 39 H 4.690865 7.285081 3.373465 7.429857 4.283894 40 H 5.049443 8.513264 2.162546 9.985745 6.330023 41 H 5.781468 9.439144 2.145188 9.847410 5.545498 42 H 1.081154 6.944900 5.170808 8.200654 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483305 6.223468 8.496757 1.081442 45 H 9.012259 2.731842 11.352534 2.165178 9.437340 46 H 7.364643 4.040699 8.865444 2.146876 7.026000 47 H 10.744809 5.071702 13.204323 3.408799 10.789317 48 H 9.427072 5.900528 11.158078 3.409678 8.775962 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520685 8.393764 33 H 5.727752 4.960274 6.829733 6.197988 7.037620 34 H 7.077634 6.511642 8.297117 7.818504 8.630011 35 H 6.236096 4.686393 7.176644 5.873429 7.026260 36 H 7.691765 6.364638 8.751143 7.605345 8.718685 37 H 6.518126 5.549342 7.615851 6.801279 7.744494 38 H 6.947426 5.280467 7.802314 6.356135 7.549513 39 H 8.816790 7.033959 9.704063 8.110293 9.394678 40 H 11.152611 10.246976 12.390325 11.578504 12.591278 41 H 11.227045 9.502891 12.162335 10.583592 11.874609 42 H 9.177478 8.521188 10.292803 9.710307 10.540669 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614912 8.149979 10.323746 8.968888 10.031438 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354982 3.255477 0.000000 34 H 9.991105 2.608152 1.779345 0.000000 35 H 8.268172 3.059467 4.258614 4.745711 0.000000 36 H 9.998106 2.498180 4.714950 4.529436 1.776223 37 H 9.053877 2.475426 4.853185 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460216 3.486849 39 H 10.543843 4.313183 4.529720 4.582422 3.541088 40 H 13.949172 4.494019 6.149578 4.651186 6.446166 41 H 13.019942 5.800371 6.602956 6.118749 5.556936 42 H 11.811252 4.913820 3.583904 2.548084 6.842507 43 H 6.635639 5.145359 4.667422 5.392692 5.923643 44 H 11.008149 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841626 5.918577 7.088658 6.704771 46 H 4.597874 5.574037 4.486497 6.014011 3.823009 47 H 2.675310 8.954793 7.711364 9.131663 8.198082 48 H 2.675982 8.049679 6.697050 8.348061 6.086816 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417850 0.000000 40 H 4.943006 6.141595 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359049 4.690390 43 H 6.815656 5.592482 6.666629 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669479 7.148537 45 H 8.005265 6.735975 7.466501 9.319494 11.188406 46 H 5.530239 4.930951 4.381873 6.019721 9.493509 47 H 9.738510 8.532594 8.828254 10.760034 13.291494 48 H 7.848818 7.210260 6.450164 8.087612 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814443 4.166837 9.292445 0.000000 45 H 11.663850 9.210667 2.258231 10.080966 0.000000 46 H 8.486111 7.980002 4.793834 7.413021 4.297529 47 H 13.212371 11.098810 4.705960 11.244833 2.453100 48 H 10.529131 10.123545 6.345223 8.946821 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686476982 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2148 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2798 2559. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 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 0.000000558 -0.000002850 -0.000001972 2 9 0.000000366 -0.000002055 -0.000000425 3 9 -0.000000330 0.000001360 0.000000247 4 8 -0.000000237 0.000001381 0.000000587 5 7 -0.000000037 -0.000000743 0.000002847 6 7 -0.000000062 -0.000000285 -0.000001320 7 7 -0.000000109 0.000000269 0.000003606 8 7 -0.000000036 -0.000000954 0.000005085 9 7 -0.000000431 0.000002024 -0.000000551 10 6 -0.000000122 0.000000083 0.000000226 11 6 0.000000113 -0.000000350 -0.000001427 12 6 0.000000199 -0.000001175 0.000001269 13 6 -0.000000175 0.000000389 0.000000177 14 6 -0.000000132 0.000000989 -0.000002545 15 6 0.000000237 -0.000000947 -0.000001599 16 6 0.000000229 -0.000000586 -0.000000253 17 6 -0.000000237 0.000001840 0.000000675 18 6 0.000000311 -0.000001128 -0.000001522 19 6 0.000000077 -0.000000380 -0.000000043 20 6 -0.000000380 0.000002209 0.000000492 21 6 0.000000343 -0.000001773 0.000003621 22 6 0.000000477 -0.000002586 -0.000001790 23 6 -0.000000188 0.000001049 0.000000337 24 6 0.000000125 -0.000000460 -0.000001333 25 6 -0.000000133 0.000000355 0.000004701 26 6 0.000000299 -0.000001268 -0.000001578 27 6 -0.000000170 0.000001018 -0.000000903 28 6 0.000000116 -0.000000649 -0.000001361 29 6 -0.000000316 0.000001655 -0.000000671 30 6 -0.000000179 0.000000827 -0.000000925 31 6 -0.000000088 0.000001568 -0.000000808 32 1 0.000000302 -0.000001202 -0.000001837 33 1 0.000000192 -0.000001337 0.000001313 34 1 0.000000402 -0.000002192 0.000000886 35 1 -0.000000292 0.000001844 -0.000002214 36 1 -0.000000179 0.000001434 -0.000002515 37 1 -0.000000026 0.000000632 -0.000003702 38 1 -0.000000298 0.000001414 0.000001645 39 1 -0.000000530 0.000002708 0.000000736 40 1 0.000000234 -0.000001241 -0.000000312 41 1 -0.000000640 0.000003300 0.000000777 42 1 0.000000411 -0.000002616 0.000003302 43 1 0.000000705 -0.000003496 -0.000002018 44 1 -0.000000355 0.000001188 0.000005629 45 1 0.000000490 -0.000002427 -0.000001939 46 1 -0.000000285 0.000001632 -0.000000669 47 1 0.000000282 -0.000001275 -0.000001594 48 1 -0.000000500 0.000002808 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000032 Search for a local minimum. Step number 91 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 91 DE= 1.91D-11 DEPred=-2.45D-12 R=-7.79D+00 Trust test=-7.79D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00193 0.00248 0.00333 0.00515 Eigenvalues --- 0.00595 0.00976 0.01312 0.01477 0.01495 Eigenvalues --- 0.01804 0.01917 0.01965 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02159 0.02164 0.02174 Eigenvalues --- 0.02184 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02299 0.02472 Eigenvalues --- 0.02506 0.02706 0.02911 0.03884 0.04795 Eigenvalues --- 0.04887 0.04962 0.05317 0.05597 0.05639 Eigenvalues --- 0.05695 0.05897 0.06208 0.06721 0.06989 Eigenvalues --- 0.07503 0.08180 0.08608 0.09340 0.12421 Eigenvalues --- 0.14580 0.15172 0.15677 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16016 Eigenvalues --- 0.16037 0.16109 0.16137 0.16980 0.17354 Eigenvalues --- 0.17990 0.18747 0.20189 0.21933 0.21985 Eigenvalues --- 0.22656 0.22759 0.23387 0.23758 0.24158 Eigenvalues --- 0.24168 0.24653 0.24780 0.24941 0.25029 Eigenvalues --- 0.25128 0.25796 0.25886 0.26345 0.26977 Eigenvalues --- 0.27432 0.28419 0.29188 0.29528 0.31052 Eigenvalues --- 0.32309 0.32907 0.33844 0.34440 0.34497 Eigenvalues --- 0.34519 0.34556 0.34829 0.35034 0.35356 Eigenvalues --- 0.35396 0.35419 0.35469 0.35487 0.35549 Eigenvalues --- 0.35581 0.35628 0.35710 0.36060 0.36071 Eigenvalues --- 0.36335 0.41315 0.42009 0.42348 0.42466 Eigenvalues --- 0.42965 0.44104 0.45027 0.45705 0.46298 Eigenvalues --- 0.46650 0.46889 0.47325 0.47503 0.47607 Eigenvalues --- 0.47833 0.48830 0.49310 0.50328 0.52216 Eigenvalues --- 0.53199 0.54354 0.55954 0.56905 0.61321 Eigenvalues --- 0.64081 0.66724 1.26379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.30977542D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.38842967D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007544 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 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-3.14108 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00001 -0.00001 -3.13689 D87 3.13933 0.00000 0.00000 0.00001 0.00001 3.13934 D88 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D89 -3.05958 -0.00000 0.00000 -0.00010 -0.00010 -3.05967 D90 0.08258 -0.00000 0.00000 -0.00010 -0.00010 0.08248 D91 0.08556 -0.00000 0.00000 -0.00011 -0.00011 0.08545 D92 -3.05548 -0.00000 0.00000 -0.00011 -0.00011 -3.05559 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00001 -0.00001 -3.13732 D102 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01055 D103 0.00373 0.00000 0.00000 -0.00001 -0.00001 0.00372 D104 -3.13159 0.00000 0.00000 -0.00001 -0.00001 -3.13160 D105 3.13808 0.00000 0.00000 0.00001 0.00001 3.13809 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00296 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00001 0.00001 3.13348 D112 -0.00513 -0.00000 0.00000 0.00001 0.00001 -0.00512 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13797 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000503 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.544865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717521 2.571026 2 9 0 -3.569026 -1.119731 1.742098 3 9 0 -7.011736 -1.113246 -1.426544 4 8 0 -0.871375 0.273106 -1.265532 5 7 0 -2.120356 2.042576 0.712860 6 7 0 1.547404 -1.021873 0.237506 7 7 0 -1.811979 2.737070 -0.404544 8 7 0 -3.473057 3.764830 0.721376 9 7 0 8.646080 0.961475 -1.665574 10 6 0 -1.558784 -0.215573 -0.141348 11 6 0 -0.888438 -1.567452 0.262982 12 6 0 -1.430092 0.804258 1.015075 13 6 0 -3.037042 -0.461429 -0.474267 14 6 0 -0.806230 -2.524806 -0.929149 15 6 0 0.476073 -1.387600 0.873733 16 6 0 -3.968786 -0.897431 0.469168 17 6 0 -3.518166 -0.259343 -1.770200 18 6 0 2.649629 -0.972627 1.061981 19 6 0 -5.304875 -1.123509 0.181497 20 6 0 -4.850649 -0.472824 -2.110432 21 6 0 -3.111948 2.667119 1.367556 22 6 0 2.402366 -1.318539 2.368221 23 6 0 -5.723337 -0.901793 -1.122357 24 6 0 3.944644 -0.566127 0.496860 25 6 0 -2.653432 3.757826 -0.355590 26 6 0 5.123508 -0.588335 1.258172 27 6 0 4.012576 -0.142476 -0.838964 28 6 0 6.332653 -0.196477 0.708016 29 6 0 5.216883 0.251104 -1.400642 30 6 0 6.386812 0.227229 -0.628492 31 6 0 7.632088 0.631859 -1.200436 32 1 0 -1.531283 -2.011223 1.029321 33 1 0 -0.370871 1.027313 1.166646 34 1 0 -1.849773 0.411529 1.941066 35 1 0 -0.150365 -2.115385 -1.698783 36 1 0 -1.797027 -2.688964 -1.360437 37 1 0 -0.407130 -3.490089 -0.606824 38 1 0 -1.063180 1.229353 -1.327809 39 1 0 -2.812909 0.067772 -2.525790 40 1 0 -5.990688 -1.460232 0.949665 41 1 0 -5.210840 -0.312576 -3.120357 42 1 0 -3.526611 2.297182 2.294969 43 1 0 3.085491 -1.356973 3.204653 44 1 0 -2.666632 4.519277 -1.123401 45 1 0 5.103863 -0.919911 2.291032 46 1 0 3.102805 -0.125827 -1.428371 47 1 0 7.237895 -0.218524 1.305308 48 1 0 5.258079 0.578355 -2.434172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751021 4.678952 0.000000 4 O 4.616120 4.273541 6.296977 0.000000 5 N 5.081968 3.627418 6.201762 2.933430 0.000000 6 N 2.562442 5.333969 8.719879 3.128352 4.803049 7 N 5.937834 4.750810 6.550335 2.774374 1.351299 8 N 7.162835 4.990994 6.397768 4.786302 2.189984 9 N 9.353284 12.851165 15.796480 9.550698 11.078893 10 C 3.865276 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094153 6.368326 2.392551 3.840874 12 C 3.678366 2.967379 6.386946 2.407375 1.449562 13 C 5.018809 2.372476 4.138827 2.419867 2.918839 14 C 3.914435 4.091801 6.383432 2.818813 5.028329 15 C 1.750525 4.145918 7.837973 3.024900 4.305047 16 C 5.229846 1.352618 3.591635 3.738087 3.481338 17 C 6.259740 3.616503 3.612793 2.746579 3.663099 18 C 2.538324 6.257464 9.977700 4.400754 5.653856 19 C 6.535787 2.334237 2.345053 4.868300 4.521902 20 C 7.404422 4.111330 2.355449 4.135806 4.663980 21 C 5.965160 3.832680 6.107904 4.205308 1.342362 22 C 1.712523 6.007418 10.152226 5.143430 5.873017 23 C 7.496822 3.590774 1.340602 4.994238 5.001880 24 C 3.979659 7.636251 11.137373 5.196574 6.605772 25 C 7.079797 5.387873 6.623375 4.018332 2.089938 26 C 4.704443 8.722196 12.439749 6.561234 7.726100 27 C 4.975676 8.068308 11.082558 4.920127 6.692941 28 C 6.079268 9.998248 13.545092 7.484212 8.744527 29 C 6.293518 9.431235 12.304521 6.089797 7.842917 30 C 6.767554 10.322437 13.489063 7.286234 8.801512 31 C 8.192399 11.712878 14.749172 8.511276 10.037978 32 H 2.768477 2.335638 6.072314 3.304541 4.108581 33 H 3.280445 3.894758 7.443636 2.595154 2.073012 34 H 3.418364 2.310882 6.349141 3.355398 2.059616 35 H 4.381676 4.951589 6.939510 2.532282 5.194760 36 H 4.783744 3.902332 5.447976 3.104787 5.175961 37 H 3.818142 4.597132 7.066975 3.848514 5.940294 38 H 5.212514 4.606711 6.393968 0.977280 2.437885 39 H 6.469512 4.494079 4.498143 2.323783 3.855947 40 H 6.937096 2.570669 2.609465 5.841141 5.225438 41 H 8.360008 5.195241 2.598711 4.755455 5.458148 42 H 5.871798 3.461613 6.134067 4.881017 2.132005 43 H 2.447237 6.817473 11.111317 6.188417 6.698269 44 H 8.013455 6.389352 7.120192 4.612279 3.131186 45 H 4.435791 8.692540 12.674600 7.055204 7.965946 46 H 4.905849 7.453391 10.162624 3.997470 6.047169 47 H 6.778648 10.853225 14.536695 8.521219 9.645747 48 H 7.116992 9.911736 12.426793 6.247328 8.154083 6 7 8 9 10 6 N 0.000000 7 N 5.082060 0.000000 8 N 6.953538 2.254588 0.000000 9 N 7.612265 10.682412 12.666089 0.000000 10 C 3.231417 2.975143 4.500260 10.384986 0.000000 11 C 2.496324 4.452800 5.943367 10.050962 1.562185 12 C 3.578387 2.428357 3.609010 10.427839 1.547233 13 C 4.673100 3.425790 4.413721 11.829590 1.535099 14 C 3.026463 5.382757 7.028209 10.101615 2.553336 15 C 1.298572 4.886929 6.493564 8.872161 2.558257 16 C 5.522455 4.315644 4.695320 12.928553 2.577939 17 C 5.502031 3.708717 4.733282 12.225802 2.548383 18 C 1.377347 5.984855 7.748986 6.865692 4.442056 19 C 6.853262 5.239068 5.248131 14.226312 3.868046 20 C 6.837350 4.737825 5.279641 13.580015 3.844457 21 C 6.049400 2.198897 1.323978 12.262150 3.605416 22 C 2.314933 6.472781 7.941872 7.775212 4.817175 23 C 7.397792 5.390296 5.499135 14.499896 4.333218 24 C 2.453921 6.697937 8.592432 5.395664 5.551389 25 C 6.390956 1.323776 1.353400 11.713864 4.126991 26 C 3.744093 7.869176 9.650861 4.833086 6.837443 27 C 2.830053 6.511985 8.586990 4.834392 5.615341 28 C 4.878654 8.728031 10.575637 3.510944 7.937037 29 C 4.215338 7.521778 9.610634 3.512008 6.907479 30 C 5.072482 8.577274 10.561902 2.592093 7.972821 31 C 6.467293 9.708541 11.697569 1.163263 9.290421 32 H 3.329279 4.968002 6.101483 10.939749 2.143730 33 H 2.956729 2.732892 4.161228 9.451519 2.160266 34 H 4.061720 3.303249 3.920117 11.111850 2.194169 35 H 2.797750 5.289833 7.174565 9.319099 2.831702 36 H 4.064214 5.509610 6.985305 11.066946 2.767780 37 H 3.259630 6.386864 7.987358 10.143864 3.502204 38 H 3.785946 1.919981 4.054048 9.718826 1.934199 39 H 5.275932 3.553406 4.964687 11.525932 2.709000 40 H 7.584337 6.075593 5.804468 15.064499 4.730884 41 H 7.579724 5.313025 5.865496 13.991205 4.713960 42 H 6.402727 3.228131 2.152452 12.870292 4.015211 43 H 3.358863 7.332987 8.684128 7.746900 5.836763 44 H 7.093272 2.103200 2.150051 11.871367 4.960903 45 H 4.108012 8.274570 9.898190 5.633973 7.127652 46 H 2.448942 5.779230 7.937291 5.653883 4.836826 47 H 5.845276 9.672608 11.442577 3.493067 8.914840 48 H 4.844348 7.665844 9.815490 3.495149 7.235813 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072615 0.000000 15 C 1.505741 2.908210 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821701 4.490068 17 C 3.572177 3.639926 1.397055 3.632395 4.921107 18 C 3.675614 4.450128 5.912665 4.279815 2.220807 19 C 4.439441 4.407390 2.451824 4.840969 5.828233 20 C 4.746622 4.806240 2.442609 4.686511 6.173818 21 C 4.908734 2.534390 3.631217 6.127583 5.436774 22 C 3.914509 4.585303 6.196897 4.756344 2.439030 23 C 5.073313 5.090303 2.798235 5.181645 6.530932 24 C 4.941259 5.570843 7.049680 5.332984 3.584387 25 C 5.644150 3.478340 4.238320 6.573628 6.146580 26 C 6.171918 6.704333 8.343382 6.610301 4.731307 27 C 5.221569 5.827211 7.066247 5.376292 4.121955 28 C 7.363545 7.833005 9.447708 7.685380 5.978776 29 C 6.584052 7.093937 8.336255 6.648750 5.507578 30 C 7.546183 8.008636 9.450241 7.707395 6.308818 31 C 8.920646 9.330665 10.749555 9.013508 7.719387 32 H 1.094284 2.817335 2.632479 2.150598 2.107746 33 H 2.795942 1.093012 3.466615 4.147221 2.575833 34 H 2.767037 1.089875 2.829398 4.236646 3.128199 35 H 2.166451 4.186532 3.545126 1.090927 2.745895 36 H 2.172283 4.240319 2.699046 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222309 2.409240 2.735582 3.784001 3.750271 39 H 3.762286 3.871992 2.130501 3.646572 4.948966 40 H 5.149367 5.092272 3.427713 5.616215 6.467615 41 H 5.630707 5.713421 3.427732 5.394066 7.032028 42 H 5.101404 2.874430 3.939325 6.406792 5.623079 43 H 4.948721 5.464033 7.198740 5.796347 3.499026 44 H 6.490940 4.461332 5.036468 7.288205 6.982574 45 H 6.359243 6.877019 8.609960 6.919136 4.862500 46 H 4.568258 5.232842 6.222593 4.613553 3.713687 47 H 8.303213 8.732944 10.430734 8.661389 6.875698 48 H 7.046901 7.528610 8.586700 6.976428 6.137980 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645336 6.824348 0.000000 19 C 1.385280 2.783565 8.004508 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774558 4.309838 6.821795 4.537017 4.997871 22 C 6.661479 7.300762 1.373701 8.013823 8.566201 23 C 2.368844 2.386466 8.653491 1.387193 1.386322 24 C 7.920411 7.805589 1.470261 9.271663 9.174087 25 C 4.907321 4.345864 7.246320 5.580864 5.079925 26 C 9.131696 9.162849 2.511224 10.497467 10.528278 27 C 8.123010 7.589001 2.482009 9.424365 8.960051 28 C 10.328022 10.157960 3.780525 11.686260 11.536302 29 C 9.444143 8.757752 3.762024 10.728473 10.118453 30 C 10.474164 9.982427 4.273627 11.797293 11.356353 31 C 11.819754 11.200315 5.702439 13.128445 12.564519 32 H 2.737832 3.854103 4.308105 3.968229 4.821090 33 H 4.139578 4.492885 3.624104 5.471832 5.749614 34 H 2.893108 4.123966 4.788872 4.170150 5.118786 35 H 4.556727 3.846047 4.094836 5.575683 4.996012 36 H 3.357616 3.005543 5.346650 4.139228 3.846867 37 H 4.534868 4.633542 4.297244 5.496368 5.577597 38 H 4.024286 2.904976 4.934041 5.079955 4.225497 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654794 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706025 4.802238 7.096326 4.396603 5.369690 43 H 7.580031 8.340398 2.220077 8.921447 9.592401 44 H 5.794188 4.896802 7.949813 6.364285 5.537620 45 H 9.253791 9.553499 2.745289 10.622307 10.893350 46 H 7.362297 6.631133 2.669137 8.618360 7.990184 47 H 11.258318 11.187192 4.656186 12.625491 12.564427 48 H 9.784803 8.841102 4.629541 11.014267 10.168391 21 22 23 24 25 21 C 0.000000 22 C 6.877097 0.000000 23 C 5.075052 8.853522 0.000000 24 C 7.810729 2.539042 9.808384 0.000000 25 C 2.090242 7.664837 5.632433 7.934599 0.000000 26 C 8.856223 3.028204 11.109420 1.403499 9.053957 27 C 7.970031 3.776497 9.769589 1.403040 7.738325 28 C 9.891192 4.411628 12.214525 2.425658 9.875095 29 C 9.103268 4.958792 11.004319 2.426309 8.679349 30 C 10.008182 5.219722 12.172686 2.803572 9.709047 31 C 11.232594 6.624904 13.443420 4.232402 10.783198 32 H 4.949726 4.212607 4.840854 5.688373 6.038139 33 H 3.200443 3.825918 6.132689 4.648800 3.870787 34 H 2.647581 4.610454 5.110173 6.051183 4.137415 35 H 6.406696 4.867435 5.732633 4.897974 6.524119 36 H 6.152933 5.780644 4.320483 6.397091 6.580597 37 H 7.008954 4.632471 5.935243 5.357762 7.592185 38 H 3.678262 5.671191 5.128455 5.624187 3.141224 39 H 4.690860 7.285073 3.373465 7.429857 4.283888 40 H 5.049436 8.513268 2.162547 9.985754 6.330016 41 H 5.781461 9.439140 2.145188 9.847408 5.545489 42 H 1.081154 6.944896 5.170799 8.200695 3.149823 43 H 7.614230 1.080627 9.824747 2.948851 8.471820 44 H 3.135867 8.483293 6.223459 8.496797 1.081442 45 H 9.012167 2.731839 11.352524 2.165180 9.437238 46 H 7.364843 4.040704 8.865469 2.146875 7.026228 47 H 10.744769 5.071701 13.204315 3.408800 10.789267 48 H 9.427271 5.900533 11.158100 3.409678 8.776192 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809054 6.141423 8.077006 7.520677 8.393761 33 H 5.727730 4.960391 6.829732 6.198102 7.037679 34 H 7.077621 6.511729 8.297119 7.818592 8.630059 35 H 6.236121 4.686336 7.176658 5.873374 7.026240 36 H 7.691785 6.364591 8.751153 7.605298 8.718666 37 H 6.518155 5.549253 7.615863 6.801191 7.744454 38 H 6.947402 5.280548 7.802303 6.356215 7.549548 39 H 8.816777 7.033977 9.704053 8.110310 9.394681 40 H 11.152611 10.246998 12.390328 11.578526 12.591291 41 H 11.227035 9.502899 12.162325 10.583599 11.874608 42 H 9.177457 8.521315 10.292806 9.710441 10.540744 43 H 2.921148 4.322653 4.257230 5.323297 5.301077 44 H 9.614878 8.150132 10.323738 8.969056 10.031523 45 H 1.084955 3.404730 2.130545 3.874598 3.389028 46 H 3.393327 1.084141 3.873121 2.147597 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874620 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794134 0.000000 33 H 8.355047 3.255474 0.000000 34 H 9.991159 2.608149 1.779345 0.000000 35 H 8.268148 3.059467 4.258622 4.745712 0.000000 36 H 9.998083 2.498179 4.714954 4.529432 1.776222 37 H 9.053831 2.475427 4.853189 4.878072 1.774292 38 H 8.716703 4.034416 2.596617 3.460218 3.486851 39 H 10.543848 4.313189 4.529719 4.582422 3.541082 40 H 13.949187 4.494022 6.149578 4.651187 6.446152 41 H 13.019941 5.800377 6.602954 6.118750 5.556924 42 H 11.811339 4.913813 3.583905 2.548082 6.842503 43 H 6.635647 5.145358 4.667411 5.392688 5.923651 44 H 11.008251 6.969265 4.765359 5.189587 7.119088 45 H 4.581513 6.841640 5.918499 7.088601 6.704827 46 H 4.597875 5.574023 4.486677 6.014140 3.822902 47 H 2.675311 8.954798 7.711333 9.131641 8.198111 48 H 2.675983 8.049667 6.697204 8.348180 6.086732 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986579 4.819062 0.000000 39 H 3.160643 4.704103 2.417846 0.000000 40 H 4.942990 6.141588 6.058142 4.950946 0.000000 41 H 4.516488 6.284113 4.774291 2.499650 4.300041 42 H 6.419900 7.186382 4.509243 5.359044 4.690382 43 H 6.815660 5.592490 6.666616 8.346196 9.352682 44 H 7.264375 8.337994 3.665574 4.669473 7.148530 45 H 8.005314 6.736055 7.466443 9.319473 11.188399 46 H 5.530157 4.930805 4.382015 6.019757 9.493540 47 H 9.738536 8.532631 8.828222 10.760015 13.291491 48 H 7.848746 7.210135 6.450284 8.087642 11.922289 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484542 7.609223 0.000000 44 H 5.814433 4.166836 9.292432 0.000000 45 H 11.663837 9.210580 2.258219 10.080859 0.000000 46 H 8.486129 7.980187 4.793843 7.413258 4.297530 47 H 13.212356 11.098775 4.705958 11.244778 2.453098 48 H 10.529145 10.123731 6.345233 8.947068 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305623 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): 0.2739915 0.0624897 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1677577609 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 993. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3082 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0073 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 0.000000511 -0.000002816 -0.000002041 2 9 0.000000375 -0.000002051 -0.000000440 3 9 -0.000000231 0.000001367 0.000000299 4 8 -0.000000285 0.000001307 0.000000486 5 7 0.000000100 -0.000000990 0.000002878 6 7 0.000000270 -0.000000135 -0.000001427 7 7 -0.000000110 0.000000427 0.000003364 8 7 0.000000075 -0.000000889 0.000004870 9 7 -0.000000282 0.000002103 -0.000000608 10 6 0.000000065 0.000000083 0.000000197 11 6 0.000000053 -0.000000304 -0.000001458 12 6 0.000000162 -0.000001154 0.000001264 13 6 -0.000000054 0.000000444 0.000000096 14 6 -0.000000098 0.000000921 -0.000002561 15 6 0.000000200 -0.000001096 -0.000001336 16 6 -0.000000018 -0.000000713 0.000000064 17 6 -0.000000378 0.000001845 0.000000458 18 6 0.000000066 -0.000001173 -0.000001541 19 6 0.000000145 -0.000000360 -0.000000014 20 6 -0.000000485 0.000002165 0.000000583 21 6 0.000000206 -0.000001592 0.000003715 22 6 0.000000612 -0.000002604 -0.000001822 23 6 -0.000000167 0.000001116 0.000000122 24 6 0.000000174 -0.000000460 -0.000001302 25 6 -0.000000254 0.000000362 0.000004901 26 6 0.000000315 -0.000001313 -0.000001555 27 6 -0.000000161 0.000001061 -0.000000931 28 6 0.000000182 -0.000000643 -0.000001427 29 6 -0.000000221 0.000001693 -0.000000651 30 6 -0.000000080 0.000000883 -0.000000991 31 6 -0.000000514 0.000001398 -0.000000628 32 1 0.000000246 -0.000001178 -0.000001828 33 1 0.000000217 -0.000001313 0.000001309 34 1 0.000000387 -0.000002255 0.000000949 35 1 -0.000000271 0.000001876 -0.000002226 36 1 -0.000000203 0.000001448 -0.000002521 37 1 -0.000000044 0.000000658 -0.000003673 38 1 -0.000000284 0.000001413 0.000001751 39 1 -0.000000494 0.000002694 0.000000744 40 1 0.000000212 -0.000001237 -0.000000323 41 1 -0.000000610 0.000003295 0.000000809 42 1 0.000000395 -0.000002664 0.000003373 43 1 0.000000689 -0.000003500 -0.000002046 44 1 -0.000000328 0.000001114 0.000005650 45 1 0.000000456 -0.000002432 -0.000001967 46 1 -0.000000270 0.000001660 -0.000000663 47 1 0.000000254 -0.000001287 -0.000001601 48 1 -0.000000526 0.000002825 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000040 Search for a local minimum. Step number 92 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 92 DE= 4.55D-13 DEPred=-1.54D-11 R=-2.94D-02 Trust test=-2.94D-02 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00240 0.00257 0.00333 0.00512 Eigenvalues --- 0.00589 0.00975 0.01300 0.01481 0.01494 Eigenvalues --- 0.01805 0.01907 0.01964 0.02056 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02174 Eigenvalues --- 0.02184 0.02191 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02469 Eigenvalues --- 0.02506 0.02708 0.02912 0.03883 0.04791 Eigenvalues --- 0.04872 0.04956 0.05313 0.05595 0.05631 Eigenvalues --- 0.05694 0.05895 0.06203 0.06716 0.07003 Eigenvalues --- 0.07493 0.08153 0.08591 0.09339 0.12367 Eigenvalues --- 0.14460 0.14927 0.15662 0.15971 0.16000 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16015 Eigenvalues --- 0.16035 0.16110 0.16131 0.16974 0.17368 Eigenvalues --- 0.17947 0.18730 0.20192 0.21718 0.21987 Eigenvalues --- 0.22585 0.22713 0.23380 0.23714 0.24150 Eigenvalues --- 0.24168 0.24643 0.24784 0.24936 0.25028 Eigenvalues --- 0.25118 0.25799 0.25885 0.26253 0.26966 Eigenvalues --- 0.27445 0.28331 0.29245 0.29531 0.30900 Eigenvalues --- 0.32267 0.32867 0.33902 0.34440 0.34494 Eigenvalues --- 0.34523 0.34555 0.34832 0.35021 0.35332 Eigenvalues --- 0.35396 0.35415 0.35460 0.35478 0.35543 Eigenvalues --- 0.35580 0.35627 0.35686 0.36051 0.36065 Eigenvalues --- 0.36358 0.41310 0.42021 0.42281 0.42366 Eigenvalues --- 0.42969 0.43970 0.44937 0.45690 0.46292 Eigenvalues --- 0.46646 0.46864 0.47307 0.47507 0.47601 Eigenvalues --- 0.47804 0.48830 0.49277 0.50270 0.52137 Eigenvalues --- 0.53167 0.54315 0.55878 0.56846 0.61315 Eigenvalues --- 0.64086 0.66732 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.76891817D-12. 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=T Rises=F RFO-DIIS coefs: 0.34375 0.65625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004749 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 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0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 0.00000 2.09961 A75 2.09151 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A80 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 -0.00000 0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.12057 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 0.00000 -0.00000 0.00000 -0.00415 D4 3.13423 0.00000 -0.00001 0.00000 -0.00001 3.13423 D5 -2.80053 0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 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-0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13797 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.428647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717536 2.571031 2 9 0 -3.569024 -1.119712 1.742110 3 9 0 -7.011742 -1.113244 -1.426523 4 8 0 -0.871375 0.273082 -1.265543 5 7 0 -2.120341 2.042578 0.712835 6 7 0 1.547400 -1.021877 0.237512 7 7 0 -1.811961 2.737060 -0.404577 8 7 0 -3.473032 3.764840 0.721335 9 7 0 8.646063 0.961526 -1.665557 10 6 0 -1.558782 -0.215582 -0.141351 11 6 0 -0.888442 -1.567460 0.262991 12 6 0 -1.430082 0.804260 1.015061 13 6 0 -3.037043 -0.461435 -0.474264 14 6 0 -0.806237 -2.524825 -0.929131 15 6 0 0.476071 -1.387608 0.873740 16 6 0 -3.968786 -0.897423 0.469178 17 6 0 -3.518170 -0.259361 -1.770198 18 6 0 2.649626 -0.972634 1.061985 19 6 0 -5.304877 -1.123498 0.181513 20 6 0 -4.850654 -0.472839 -2.110424 21 6 0 -3.111929 2.667134 1.367525 22 6 0 2.402367 -1.318553 2.368223 23 6 0 -5.723341 -0.901794 -1.122343 24 6 0 3.944639 -0.566127 0.496864 25 6 0 -2.653408 3.757822 -0.355632 26 6 0 5.123517 -0.588412 1.258152 27 6 0 4.012554 -0.142389 -0.838933 28 6 0 6.332660 -0.196541 0.707999 29 6 0 5.216858 0.251205 -1.400608 30 6 0 6.386801 0.227255 -0.628481 31 6 0 7.632074 0.631898 -1.200421 32 1 0 -1.531288 -2.011221 1.029334 33 1 0 -0.370860 1.027311 1.166627 34 1 0 -1.849764 0.411542 1.941056 35 1 0 -0.150369 -2.115415 -1.698769 36 1 0 -1.797034 -2.688983 -1.360419 37 1 0 -0.407142 -3.490108 -0.606798 38 1 0 -1.063174 1.229330 -1.327827 39 1 0 -2.812913 0.067743 -2.525793 40 1 0 -5.990690 -1.460209 0.949686 41 1 0 -5.210847 -0.312601 -3.120350 42 1 0 -3.526593 2.297209 2.294942 43 1 0 3.085493 -1.356984 3.204654 44 1 0 -2.666604 4.519265 -1.123451 45 1 0 5.103884 -0.920063 2.290988 46 1 0 3.102772 -0.125683 -1.428322 47 1 0 7.237912 -0.218648 1.305271 48 1 0 5.258042 0.578524 -2.434117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616130 4.273542 6.296977 0.000000 5 N 5.081984 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719878 3.128349 4.803034 7 N 5.937849 4.750813 6.550339 2.774374 1.351300 8 N 7.162853 4.990996 6.397771 4.786301 2.189984 9 N 9.353282 12.851151 15.796477 9.550686 11.078848 10 C 3.865284 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678381 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914428 4.091804 6.383436 2.818812 5.028329 15 C 1.750525 4.145916 7.837973 3.024902 4.305046 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616503 3.612793 2.746578 3.663100 18 C 2.538324 6.257460 9.977699 4.400755 5.653848 19 C 6.535788 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663982 21 C 5.965177 3.832682 6.107905 4.205307 1.342362 22 C 1.712523 6.007417 10.152227 5.143438 5.873023 23 C 7.496824 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636244 11.137372 5.196571 6.605753 25 C 7.079813 5.387876 6.623380 4.018331 2.089938 26 C 4.704442 8.722199 12.439752 6.561245 7.726121 27 C 4.975675 8.068287 11.082550 4.920099 6.692866 28 C 6.079267 9.998248 13.545094 7.484219 8.744535 29 C 6.293516 9.431215 12.304514 6.089771 7.842841 30 C 6.767552 10.322425 13.489061 7.286224 8.801476 31 C 8.192397 11.712865 14.749169 8.511266 10.037936 32 H 2.768476 2.335638 6.072312 3.304540 4.108582 33 H 3.280463 3.894758 7.443636 2.595155 2.073012 34 H 3.418378 2.310881 6.349140 3.355398 2.059616 35 H 4.381668 4.951592 6.939517 2.532282 5.194759 36 H 4.783738 3.902338 5.447981 3.104782 5.175961 37 H 3.818129 4.597133 7.066977 3.848513 5.940294 38 H 5.212524 4.606712 6.393971 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323781 3.855948 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458150 42 H 5.871815 3.461614 6.134066 4.881017 2.132005 43 H 2.447238 6.817473 11.111318 6.188424 6.698276 44 H 8.013471 6.389355 7.120199 4.612277 3.131186 45 H 4.435789 8.692552 12.674605 7.055228 7.966005 46 H 4.905848 7.453361 10.162611 3.997418 6.047050 47 H 6.778647 10.853231 14.536700 8.521234 9.645778 48 H 7.116991 9.911708 12.426782 6.247288 8.153974 6 7 8 9 10 6 N 0.000000 7 N 5.082045 0.000000 8 N 6.953523 2.254588 0.000000 9 N 7.612265 10.682362 12.666029 0.000000 10 C 3.231410 2.975144 4.500260 10.384973 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578373 2.428357 3.609010 10.427807 1.547233 13 C 4.673096 3.425792 4.413723 11.829580 1.535099 14 C 3.026469 5.382757 7.028209 10.101631 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522451 4.315647 4.695323 12.928543 2.577940 17 C 5.502029 3.708721 4.733283 12.225796 2.548383 18 C 1.377346 5.984847 7.748977 6.865692 4.442054 19 C 6.853259 5.239072 5.248134 14.226304 3.868046 20 C 6.837349 4.737829 5.279643 13.580011 3.844457 21 C 6.049386 2.198897 1.323978 12.262098 3.605416 22 C 2.314933 6.472787 7.941879 7.775210 4.817179 23 C 7.397790 5.390301 5.499137 14.499891 4.333218 24 C 2.453921 6.697916 8.592410 5.395663 5.551382 25 C 6.390940 1.323776 1.353400 11.713805 4.126992 26 C 3.744090 7.869198 9.650887 4.833086 6.837451 27 C 2.830056 6.511901 8.586901 4.834392 5.615315 28 C 4.878653 8.728040 10.575647 3.510944 7.937041 29 C 4.215341 7.521692 9.610539 3.512008 6.907454 30 C 5.072482 8.577234 10.561856 2.592093 7.972809 31 C 6.467294 9.708494 11.697515 1.163263 9.290409 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956712 2.732891 4.161229 9.451481 2.160266 34 H 4.061708 3.303249 3.920118 11.111819 2.194169 35 H 2.797754 5.289833 7.174565 9.319115 2.831703 36 H 4.064217 5.509609 6.985306 11.066960 2.767779 37 H 3.259641 6.386863 7.987358 10.143892 3.502204 38 H 3.785936 1.919980 4.054046 9.718799 1.934199 39 H 5.275931 3.553409 4.964687 11.525927 2.708999 40 H 7.584334 6.075597 5.804471 15.064490 4.730885 41 H 7.579724 5.313030 5.865498 13.991204 4.713961 42 H 6.402714 3.228132 2.152452 12.870243 4.015212 43 H 3.358863 7.332994 8.684136 7.746895 5.836767 44 H 7.093257 2.103200 2.150051 11.871302 4.960903 45 H 4.108006 8.274632 9.898264 5.633974 7.127671 46 H 2.448948 5.779095 7.937152 5.653882 4.836782 47 H 5.845274 9.672641 11.442617 3.493067 8.914851 48 H 4.844352 7.665719 9.815352 3.495149 7.235777 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821704 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450121 5.912663 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840972 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173819 21 C 4.908734 2.534391 3.631217 6.127583 5.436772 22 C 3.914509 4.585308 6.196900 4.756341 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530932 24 C 4.941259 5.570828 7.049676 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704348 8.343388 6.610286 4.731304 27 C 5.221573 5.827154 7.066228 5.376326 4.121957 28 C 7.363543 7.833010 9.447711 7.685372 5.978774 29 C 6.584056 7.093881 8.336237 6.648782 5.507579 30 C 7.546183 8.008609 9.450233 7.707407 6.308817 31 C 8.920647 9.330635 10.749546 9.013523 7.719387 32 H 1.094283 2.817336 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829398 4.236647 3.128196 35 H 2.166451 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646572 4.948968 40 H 5.149368 5.092273 3.427713 5.616219 6.467614 41 H 5.630707 5.713421 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939325 6.406793 5.623078 43 H 4.948722 5.464039 7.198743 5.796344 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359235 6.877063 8.609974 6.919101 4.862494 46 H 4.568265 5.232750 6.222562 4.613612 3.713691 47 H 8.303209 8.732966 10.430743 8.661371 6.875696 48 H 7.046907 7.528531 8.586674 6.976477 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824348 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774559 4.309838 6.821787 4.537018 4.997872 22 C 6.661480 7.300765 1.373701 8.013823 8.566203 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920405 7.805587 1.470261 9.271659 9.174085 25 C 4.907325 4.345868 7.246311 5.580869 5.079929 26 C 9.131700 9.162856 2.511224 10.497470 10.528283 27 C 8.122993 7.588988 2.482009 9.424352 8.960041 28 C 10.328023 10.157965 3.780524 11.686261 11.536306 29 C 9.444126 8.757739 3.762024 10.728459 10.118443 30 C 10.474156 9.982422 4.273627 11.797286 11.356350 31 C 11.819744 11.200309 5.702438 13.128437 12.564516 32 H 2.737831 3.854101 4.308105 3.968227 4.821088 33 H 4.139578 4.492886 3.624095 5.471833 5.749615 34 H 2.893107 4.123966 4.788864 4.170150 5.118786 35 H 4.556732 3.846052 4.094836 5.575689 4.996018 36 H 3.357621 3.005543 5.346651 4.139234 3.846868 37 H 4.534870 4.633543 4.297248 5.496370 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706025 4.802237 7.096318 4.396602 5.369689 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794191 4.896806 7.949804 6.364290 5.537625 45 H 9.253802 9.553511 2.745286 10.622315 10.893359 46 H 7.362270 6.631109 2.669138 8.618339 7.990167 47 H 11.258325 11.187201 4.656185 12.625496 12.564435 48 H 9.784779 8.841082 4.629541 11.014248 10.168376 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075053 8.853523 0.000000 24 C 7.810709 2.539041 9.808381 0.000000 25 C 2.090242 7.664844 5.632438 7.934577 0.000000 26 C 8.856246 3.028204 11.109423 1.403498 9.053983 27 C 7.969951 3.776495 9.769579 1.403040 7.738234 28 C 9.891201 4.411627 12.214528 2.425657 9.875105 29 C 9.103184 4.958789 11.004308 2.426309 8.679253 30 C 10.008142 5.219719 12.172682 2.803571 9.709002 31 C 11.232547 6.624901 13.443416 4.232401 10.783144 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825925 6.132690 4.648781 3.870786 34 H 2.647582 4.610458 5.110173 6.051168 4.137415 35 H 6.406696 4.867430 5.732640 4.897978 6.524119 36 H 6.152935 5.780642 4.320487 6.397095 6.580597 37 H 7.008954 4.632466 5.935244 5.357773 7.592185 38 H 3.678260 5.671197 5.128457 5.624176 3.141222 39 H 4.690859 7.285077 3.373465 7.429856 4.283890 40 H 5.049437 8.513268 2.162547 9.985750 6.330020 41 H 5.781461 9.439142 2.145188 9.847408 5.545494 42 H 1.081154 6.944903 5.170798 8.200676 3.149823 43 H 7.614237 1.080627 9.824748 2.948849 8.471828 44 H 3.135867 8.483300 6.223465 8.496774 1.081442 45 H 9.012233 2.731841 11.352531 2.165179 9.437308 46 H 7.364719 4.040701 8.865452 2.146876 7.026085 47 H 10.744804 5.071702 13.204321 3.408799 10.789306 48 H 9.427151 5.900529 11.158085 3.409678 8.776050 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141428 8.077004 7.520683 8.393763 33 H 5.727749 4.960321 6.829739 6.198035 7.037647 34 H 7.077634 6.511678 8.297123 7.818540 8.630033 35 H 6.236104 4.686371 7.176648 5.873408 7.026251 36 H 7.691771 6.364621 8.751145 7.605327 8.718677 37 H 6.518134 5.549308 7.615852 6.801245 7.744477 38 H 6.947418 5.280496 7.802310 6.356165 7.549527 39 H 8.816785 7.033964 9.704058 8.110297 9.394677 40 H 11.152613 10.246985 12.390328 11.578513 12.591284 41 H 11.227040 9.502892 12.162330 10.583593 11.874607 42 H 9.177480 8.521241 10.292815 9.710364 10.540706 43 H 2.921149 4.322648 4.257229 5.323291 5.301072 44 H 9.614904 8.150037 10.323748 8.968954 10.031474 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355012 3.255475 0.000000 34 H 9.991130 2.608150 1.779345 0.000000 35 H 8.268162 3.059467 4.258619 4.745711 0.000000 36 H 9.998096 2.498179 4.714952 4.529434 1.776222 37 H 9.053857 2.475426 4.853187 4.878072 1.774293 38 H 8.716679 4.034416 2.596616 3.460217 3.486851 39 H 10.543843 4.313187 4.529719 4.582422 3.541085 40 H 13.949179 4.494021 6.149578 4.651187 6.446158 41 H 13.019940 5.800374 6.602955 6.118749 5.556930 42 H 11.811294 4.913815 3.583906 2.548084 6.842504 43 H 6.635642 5.145359 4.667419 5.392692 5.923646 44 H 11.008193 6.969266 4.765358 5.189587 7.119087 45 H 4.581514 6.841630 5.918554 7.088642 6.704790 46 H 4.597874 5.574032 4.486566 6.014061 3.822970 47 H 2.675311 8.954794 7.711359 9.131660 8.198091 48 H 2.675983 8.049675 6.697111 8.348109 6.086785 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160640 4.704102 2.417849 0.000000 40 H 4.942997 6.141591 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359043 4.690382 43 H 6.815658 5.592485 6.666622 8.346201 9.352681 44 H 7.264374 8.337994 3.665573 4.669476 7.148535 45 H 8.005281 6.736001 7.466480 9.319486 11.188406 46 H 5.530209 4.930898 4.381924 6.019732 9.493521 47 H 9.738517 8.532604 8.828243 10.760026 13.291495 48 H 7.848791 7.210213 6.450208 8.087621 11.922270 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.484545 7.609230 0.000000 44 H 5.814439 4.166836 9.292439 0.000000 45 H 11.663845 9.210645 2.258227 10.080931 0.000000 46 H 8.486115 7.980074 4.793837 7.413108 4.297530 47 H 13.212364 11.098809 4.705959 11.244819 2.453100 48 H 10.529134 10.123620 6.345226 8.946915 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682680891 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3650 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2327 1774. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 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 0.000000555 -0.000002859 -0.000001944 2 9 0.000000403 -0.000002054 -0.000000389 3 9 -0.000000193 0.000001381 0.000000299 4 8 -0.000000252 0.000001338 0.000000553 5 7 0.000000144 -0.000000926 0.000002744 6 7 0.000000154 -0.000000228 -0.000001358 7 7 -0.000000159 0.000000464 0.000003412 8 7 0.000000069 -0.000000914 0.000004940 9 7 -0.000000322 0.000002060 -0.000000596 10 6 0.000000038 0.000000104 0.000000163 11 6 0.000000091 -0.000000338 -0.000001494 12 6 0.000000184 -0.000001217 0.000001290 13 6 -0.000000004 0.000000448 0.000000195 14 6 -0.000000104 0.000000983 -0.000002550 15 6 0.000000220 -0.000000991 -0.000001499 16 6 0.000000040 -0.000000687 -0.000000011 17 6 -0.000000428 0.000001853 0.000000408 18 6 0.000000204 -0.000001133 -0.000001520 19 6 0.000000040 -0.000000366 -0.000000108 20 6 -0.000000429 0.000002173 0.000000594 21 6 0.000000117 -0.000001520 0.000003727 22 6 0.000000533 -0.000002581 -0.000001869 23 6 -0.000000212 0.000001080 0.000000196 24 6 0.000000118 -0.000000470 -0.000001311 25 6 -0.000000157 0.000000232 0.000004857 26 6 0.000000259 -0.000001276 -0.000001585 27 6 -0.000000163 0.000001001 -0.000000867 28 6 0.000000156 -0.000000621 -0.000001414 29 6 -0.000000249 0.000001659 -0.000000665 30 6 -0.000000088 0.000000864 -0.000000967 31 6 -0.000000372 0.000001478 -0.000000683 32 1 0.000000235 -0.000001209 -0.000001804 33 1 0.000000225 -0.000001327 0.000001310 34 1 0.000000367 -0.000002245 0.000000953 35 1 -0.000000285 0.000001862 -0.000002210 36 1 -0.000000214 0.000001439 -0.000002523 37 1 -0.000000029 0.000000641 -0.000003681 38 1 -0.000000308 0.000001431 0.000001695 39 1 -0.000000496 0.000002702 0.000000743 40 1 0.000000236 -0.000001236 -0.000000314 41 1 -0.000000607 0.000003296 0.000000819 42 1 0.000000393 -0.000002682 0.000003385 43 1 0.000000672 -0.000003495 -0.000002040 44 1 -0.000000342 0.000001134 0.000005657 45 1 0.000000486 -0.000002421 -0.000001957 46 1 -0.000000282 0.000001640 -0.000000665 47 1 0.000000265 -0.000001273 -0.000001602 48 1 -0.000000508 0.000002811 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000021 Search for a local minimum. Step number 93 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 93 DE= -1.82D-11 DEPred=-2.43D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00203 0.00260 0.00330 0.00515 Eigenvalues --- 0.00593 0.00975 0.01300 0.01479 0.01496 Eigenvalues --- 0.01804 0.01921 0.01967 0.02057 0.02068 Eigenvalues --- 0.02125 0.02132 0.02159 0.02165 0.02174 Eigenvalues --- 0.02184 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02472 Eigenvalues --- 0.02507 0.02706 0.02915 0.03884 0.04791 Eigenvalues --- 0.04891 0.04962 0.05316 0.05597 0.05638 Eigenvalues --- 0.05695 0.05897 0.06195 0.06720 0.06987 Eigenvalues --- 0.07507 0.08185 0.08603 0.09341 0.12425 Eigenvalues --- 0.14567 0.15173 0.15674 0.15970 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16015 Eigenvalues --- 0.16037 0.16110 0.16135 0.16962 0.17368 Eigenvalues --- 0.18019 0.18777 0.20095 0.21949 0.21995 Eigenvalues --- 0.22668 0.22752 0.23388 0.23787 0.24150 Eigenvalues --- 0.24179 0.24645 0.24781 0.24939 0.25027 Eigenvalues --- 0.25128 0.25798 0.25885 0.26343 0.26978 Eigenvalues --- 0.27443 0.28390 0.29145 0.29532 0.31024 Eigenvalues --- 0.32313 0.32891 0.33800 0.34440 0.34492 Eigenvalues --- 0.34522 0.34553 0.34825 0.34997 0.35346 Eigenvalues --- 0.35396 0.35416 0.35466 0.35485 0.35547 Eigenvalues --- 0.35581 0.35628 0.35698 0.36046 0.36058 Eigenvalues --- 0.36337 0.41337 0.42050 0.42357 0.42515 Eigenvalues --- 0.42988 0.44063 0.44943 0.45700 0.46285 Eigenvalues --- 0.46636 0.46932 0.47317 0.47498 0.47607 Eigenvalues --- 0.47817 0.48827 0.49345 0.50302 0.52166 Eigenvalues --- 0.53184 0.54417 0.55934 0.56881 0.61240 Eigenvalues --- 0.64102 0.66678 1.26333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.67948620D-13. 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=T Rises=F RFO-DIIS coefs: 0.70257 0.29743 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 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-3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.906732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717550 2.571024 2 9 0 -3.569021 -1.119712 1.742110 3 9 0 -7.011746 -1.113237 -1.426515 4 8 0 -0.871377 0.273080 -1.265548 5 7 0 -2.120335 2.042577 0.712834 6 7 0 1.547399 -1.021879 0.237509 7 7 0 -1.811957 2.737058 -0.404578 8 7 0 -3.473021 3.764842 0.721340 9 7 0 8.646061 0.961537 -1.665550 10 6 0 -1.558782 -0.215584 -0.141355 11 6 0 -0.888443 -1.567464 0.262985 12 6 0 -1.430078 0.804257 1.015058 13 6 0 -3.037044 -0.461435 -0.474264 14 6 0 -0.806239 -2.524826 -0.929139 15 6 0 0.476070 -1.387614 0.873735 16 6 0 -3.968786 -0.897422 0.469180 17 6 0 -3.518173 -0.259359 -1.770197 18 6 0 2.649624 -0.972639 1.061983 19 6 0 -5.304878 -1.123494 0.181517 20 6 0 -4.850659 -0.472835 -2.110420 21 6 0 -3.111918 2.667135 1.367529 22 6 0 2.402366 -1.318565 2.368219 23 6 0 -5.723344 -0.901789 -1.122337 24 6 0 3.944637 -0.566128 0.496865 25 6 0 -2.653401 3.757822 -0.355630 26 6 0 5.123510 -0.588390 1.258160 27 6 0 4.012556 -0.142408 -0.838938 28 6 0 6.332653 -0.196516 0.708009 29 6 0 5.216861 0.251188 -1.400612 30 6 0 6.386799 0.227260 -0.628478 31 6 0 7.632072 0.631907 -1.200416 32 1 0 -1.531290 -2.011225 1.029327 33 1 0 -0.370855 1.027305 1.166623 34 1 0 -1.849759 0.411538 1.941054 35 1 0 -0.150370 -2.115416 -1.698775 36 1 0 -1.797036 -2.688981 -1.360427 37 1 0 -0.407146 -3.490111 -0.606806 38 1 0 -1.063174 1.229328 -1.327830 39 1 0 -2.812917 0.067744 -2.525793 40 1 0 -5.990690 -1.460205 0.949692 41 1 0 -5.210854 -0.312596 -3.120345 42 1 0 -3.526580 2.297211 2.294948 43 1 0 3.085492 -1.357002 3.204650 44 1 0 -2.666598 4.519265 -1.123449 45 1 0 5.103875 -0.920024 2.291002 46 1 0 3.102778 -0.125719 -1.428333 47 1 0 7.237902 -0.218605 1.305287 48 1 0 5.258047 0.578493 -2.434125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437674 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081987 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128350 4.803029 7 N 5.937853 4.750812 6.550338 2.774373 1.351300 8 N 7.162855 4.990998 6.397774 4.786302 2.189984 9 N 9.353282 12.851146 15.796479 9.550685 11.078837 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678384 2.967379 6.386946 2.407376 1.449562 13 C 5.018813 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024904 4.305045 16 C 5.229846 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616504 3.612793 2.746579 3.663101 18 C 2.538324 6.257456 9.977698 4.400757 5.653843 19 C 6.535785 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965179 3.832683 6.107908 4.205308 1.342362 22 C 1.712523 6.007413 10.152225 5.143441 5.873022 23 C 7.496821 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636239 11.137372 5.196572 6.605745 25 C 7.079817 5.387876 6.623381 4.018332 2.089938 26 C 4.704442 8.722191 12.439751 6.561242 7.726102 27 C 4.975675 8.068286 11.082554 4.920104 6.692870 28 C 6.079267 9.998240 13.545093 7.484216 8.744516 29 C 6.293517 9.431213 12.304517 6.089775 7.842842 30 C 6.767553 10.322420 13.489062 7.286224 8.801466 31 C 8.192397 11.712860 14.749171 8.511265 10.037926 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280467 3.894757 7.443636 2.595155 2.073012 34 H 3.418379 2.310880 6.349140 3.355398 2.059616 35 H 4.381666 4.951595 6.939523 2.532281 5.194759 36 H 4.783737 3.902342 5.447985 3.104779 5.175961 37 H 3.818127 4.597135 7.066979 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323782 3.855949 40 H 6.937093 2.570670 2.609464 5.841141 5.225440 41 H 8.360010 5.195241 2.598711 4.755455 5.458151 42 H 5.871815 3.461617 6.134070 4.881018 2.132005 43 H 2.447237 6.817468 11.111315 6.188428 6.698276 44 H 8.013475 6.389355 7.120199 4.612277 3.131186 45 H 4.435789 8.692541 12.674602 7.055223 7.965979 46 H 4.905848 7.453364 10.162617 3.997429 6.047066 47 H 6.778647 10.853221 14.536698 8.521229 9.645753 48 H 7.116991 9.911709 12.426788 6.247295 8.153982 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682353 12.666014 0.000000 10 C 3.231409 2.975143 4.500261 10.384970 0.000000 11 C 2.496325 4.452799 5.943368 10.050963 1.562185 12 C 3.578368 2.428357 3.609010 10.427798 1.547233 13 C 4.673096 3.425792 4.413725 11.829579 1.535099 14 C 3.026471 5.382755 7.028211 10.101633 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315646 4.695325 12.928540 2.577940 17 C 5.502030 3.708720 4.733286 12.225798 2.548383 18 C 1.377346 5.984844 7.748971 6.865692 4.442053 19 C 6.853258 5.239070 5.248137 14.226303 3.868046 20 C 6.837350 4.737829 5.279647 13.580014 3.844457 21 C 6.049380 2.198897 1.323978 12.262084 3.605417 22 C 2.314933 6.472789 7.941877 7.775210 4.817179 23 C 7.397790 5.390300 5.499141 14.499892 4.333218 24 C 2.453921 6.697911 8.592401 5.395663 5.551381 25 C 6.390936 1.323776 1.353400 11.713793 4.126992 26 C 3.744091 7.869181 9.650863 4.833085 6.837445 27 C 2.830055 6.511908 8.586905 4.834392 5.615317 28 C 4.878653 8.728023 10.575622 3.510943 7.937035 29 C 4.215340 7.521696 9.610541 3.512008 6.907455 30 C 5.072482 8.577226 10.561843 2.592093 7.972807 31 C 6.467293 9.708486 11.697500 1.163263 9.290406 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161228 9.451471 2.160266 34 H 4.061702 3.303249 3.920119 11.111810 2.194169 35 H 2.797756 5.289832 7.174567 9.319117 2.831703 36 H 4.064219 5.509607 6.985308 11.066962 2.767778 37 H 3.259645 6.386863 7.987359 10.143898 3.502204 38 H 3.785936 1.919979 4.054047 9.718797 1.934198 39 H 5.275933 3.553408 4.964691 11.525930 2.708999 40 H 7.584333 6.075596 5.804474 15.064488 4.730885 41 H 7.579726 5.313029 5.865502 13.991209 4.713961 42 H 6.402708 3.228132 2.152452 12.870227 4.015213 43 H 3.358863 7.332997 8.684135 7.746896 5.836768 44 H 7.093254 2.103200 2.150051 11.871291 4.960904 45 H 4.108008 8.274607 9.898229 5.633973 7.127663 46 H 2.448946 5.779116 7.937171 5.653882 4.836789 47 H 5.845274 9.672618 11.442584 3.493067 8.914844 48 H 4.844351 7.665731 9.815362 3.495149 7.235780 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450116 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585307 6.196899 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570821 7.049675 5.332992 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171916 6.704333 8.343384 6.610294 4.731305 27 C 5.221572 5.827156 7.066231 5.376322 4.121957 28 C 7.363544 7.832996 9.447707 7.685379 5.978775 29 C 6.584055 7.093880 8.336239 6.648780 5.507579 30 C 7.546183 8.008601 9.450232 7.707410 6.308817 31 C 8.920647 9.330626 10.749545 9.013525 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186530 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646572 4.948969 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713421 3.427732 5.394070 7.032030 42 H 5.101406 2.874430 3.939328 6.406796 5.623076 43 H 4.948721 5.464039 7.198742 5.796343 3.499026 44 H 6.490940 4.461331 5.036472 7.288204 6.982573 45 H 6.359237 6.877042 8.609968 6.919114 4.862496 46 H 4.568263 5.232762 6.222568 4.613602 3.713690 47 H 8.303210 8.732947 10.430737 8.661381 6.875696 48 H 7.046906 7.528536 8.586678 6.976470 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824349 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309842 6.821780 4.537021 4.997876 22 C 6.661477 7.300766 1.373701 8.013820 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805589 1.470261 9.271657 9.174087 25 C 4.907325 4.345869 7.246307 5.580869 5.079930 26 C 9.131694 9.162855 2.511224 10.497465 10.528283 27 C 8.122994 7.588992 2.482009 9.424353 8.960046 28 C 10.328018 10.157964 3.780524 11.686257 11.536306 29 C 9.444127 8.757743 3.762024 10.728460 10.118448 30 C 10.474153 9.982424 4.273627 11.797285 11.356352 31 C 11.819741 11.200311 5.702438 13.128436 12.564519 32 H 2.737829 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624089 5.471832 5.749615 34 H 2.893106 4.123966 4.788858 4.170149 5.118785 35 H 4.556736 3.846056 4.094837 5.575694 4.996023 36 H 3.357625 3.005543 5.346652 4.139239 3.846869 37 H 4.534871 4.633543 4.297251 5.496372 5.577599 38 H 4.024288 2.904978 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706029 4.802242 7.096310 4.396607 5.369693 43 H 7.580029 8.340402 2.220076 8.921444 9.592404 44 H 5.794192 4.896807 7.949801 6.364290 5.537626 45 H 9.253794 9.553508 2.745287 10.622309 10.893357 46 H 7.362275 6.631117 2.669138 8.618343 7.990174 47 H 11.258318 11.187199 4.656185 12.625491 12.564434 48 H 9.784782 8.841088 4.629541 11.014251 10.168383 21 22 23 24 25 21 C 0.000000 22 C 6.877100 0.000000 23 C 5.075056 8.853522 0.000000 24 C 7.810699 2.539042 9.808382 0.000000 25 C 2.090242 7.664844 5.632438 7.934570 0.000000 26 C 8.856223 3.028203 11.109421 1.403498 9.053962 27 C 7.969954 3.776496 9.769582 1.403040 7.738240 28 C 9.891177 4.411627 12.214526 2.425657 9.875084 29 C 9.103184 4.958790 11.004312 2.426309 8.679256 30 C 10.008129 5.219720 12.172683 2.803571 9.708992 31 C 11.232534 6.624902 13.443417 4.232401 10.783133 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825924 6.132689 4.648772 3.870786 34 H 2.647582 4.610454 5.110172 6.051160 4.137416 35 H 6.406698 4.867429 5.732645 4.897980 6.524119 36 H 6.152937 5.780642 4.320491 6.397097 6.580597 37 H 7.008956 4.632466 5.935246 5.357778 7.592185 38 H 3.678261 5.671200 5.128457 5.624175 3.141222 39 H 4.690862 7.285080 3.373465 7.429859 4.283892 40 H 5.049440 8.513264 2.162547 9.985747 6.330021 41 H 5.781465 9.439143 2.145188 9.847411 5.545495 42 H 1.081154 6.944897 5.170803 8.200664 3.149823 43 H 7.614235 1.080627 9.824746 2.948850 8.471830 44 H 3.135867 8.483301 6.223466 8.496768 1.081442 45 H 9.012201 2.731840 11.352528 2.165179 9.437278 46 H 7.364735 4.040702 8.865458 2.146876 7.026106 47 H 10.744773 5.071701 13.204318 3.408799 10.789277 48 H 9.427159 5.900530 11.158090 3.409678 8.776063 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809052 6.141427 8.077005 7.520682 8.393763 33 H 5.727731 4.960323 6.829721 6.198033 7.037637 34 H 7.077618 6.511678 8.297107 7.818539 8.630025 35 H 6.236111 4.686367 7.176655 5.873405 7.026254 36 H 7.691778 6.364617 8.751152 7.605325 8.718679 37 H 6.518148 5.549304 7.615865 6.801243 7.744482 38 H 6.947410 5.280503 7.802303 6.356170 7.549525 39 H 8.816785 7.033970 9.704059 8.110303 9.394681 40 H 11.152608 10.246986 12.390323 11.578514 12.591282 41 H 11.227041 9.502898 12.162332 10.583599 11.874611 42 H 9.177455 8.521241 10.292790 9.710362 10.540692 43 H 2.921148 4.322649 4.257229 5.323293 5.301074 44 H 9.614883 8.150045 10.323727 8.968959 10.031465 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355002 3.255476 0.000000 34 H 9.991121 2.608151 1.779345 0.000000 35 H 8.268164 3.059467 4.258616 4.745711 0.000000 36 H 9.998099 2.498180 4.714951 4.529435 1.776222 37 H 9.053863 2.475426 4.853186 4.878072 1.774293 38 H 8.716676 4.034416 2.596616 3.460217 3.486850 39 H 10.543846 4.313185 4.529720 4.582422 3.541088 40 H 13.949176 4.494020 6.149578 4.651186 6.446163 41 H 13.019944 5.800372 6.602955 6.118749 5.556935 42 H 11.811279 4.913817 3.583905 2.548084 6.842506 43 H 6.635643 5.145358 4.667420 5.392690 5.923645 44 H 11.008182 6.969266 4.765359 5.189587 7.119087 45 H 4.581513 6.841634 5.918529 7.088620 6.704801 46 H 4.597874 5.574030 4.486578 6.014069 3.822957 47 H 2.675311 8.954796 7.711337 9.131641 8.198100 48 H 2.675983 8.049673 6.697116 8.348112 6.086778 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160637 4.704102 2.417849 0.000000 40 H 4.943003 6.141593 6.058144 4.950946 0.000000 41 H 4.516489 6.284114 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359046 4.690386 43 H 6.815657 5.592484 6.666626 8.346203 9.352676 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005293 6.736022 7.466468 9.319484 11.188399 46 H 5.530199 4.930883 4.381941 6.019742 9.493524 47 H 9.738527 8.532621 8.828232 10.760025 13.291489 48 H 7.848784 7.210205 6.450218 8.087629 11.922273 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609226 0.000000 44 H 5.814440 4.166836 9.292442 0.000000 45 H 11.663844 9.210611 2.258223 10.080901 0.000000 46 H 8.486124 7.980087 4.793839 7.413132 4.297530 47 H 13.212365 11.098776 4.705958 11.244790 2.453099 48 H 10.529142 10.123626 6.345228 8.946930 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683429200 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1074. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 363 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3382 2498. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0073 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 0.000000568 -0.000002854 -0.000001944 2 9 0.000000370 -0.000002050 -0.000000440 3 9 -0.000000268 0.000001369 0.000000271 4 8 -0.000000273 0.000001363 0.000000589 5 7 0.000000123 -0.000000873 0.000002766 6 7 0.000000065 -0.000000249 -0.000001327 7 7 -0.000000175 0.000000367 0.000003546 8 7 0.000000035 -0.000000886 0.000004955 9 7 -0.000000387 0.000002048 -0.000000565 10 6 -0.000000024 0.000000103 0.000000177 11 6 0.000000115 -0.000000366 -0.000001453 12 6 0.000000185 -0.000001175 0.000001275 13 6 -0.000000086 0.000000412 0.000000211 14 6 -0.000000123 0.000000993 -0.000002535 15 6 0.000000201 -0.000000963 -0.000001561 16 6 0.000000141 -0.000000644 -0.000000101 17 6 -0.000000349 0.000001845 0.000000519 18 6 0.000000268 -0.000001139 -0.000001518 19 6 0.000000062 -0.000000366 -0.000000086 20 6 -0.000000401 0.000002188 0.000000550 21 6 0.000000210 -0.000001642 0.000003671 22 6 0.000000513 -0.000002568 -0.000001864 23 6 -0.000000194 0.000001064 0.000000265 24 6 0.000000106 -0.000000470 -0.000001325 25 6 -0.000000160 0.000000280 0.000004801 26 6 0.000000236 -0.000001296 -0.000001592 27 6 -0.000000184 0.000001006 -0.000000827 28 6 0.000000143 -0.000000679 -0.000001312 29 6 -0.000000382 0.000001680 -0.000000719 30 6 -0.000000180 0.000000825 -0.000000905 31 6 -0.000000077 0.000001567 -0.000000820 32 1 0.000000270 -0.000001209 -0.000001823 33 1 0.000000209 -0.000001329 0.000001314 34 1 0.000000382 -0.000002218 0.000000922 35 1 -0.000000284 0.000001853 -0.000002220 36 1 -0.000000199 0.000001436 -0.000002521 37 1 -0.000000026 0.000000635 -0.000003693 38 1 -0.000000295 0.000001421 0.000001660 39 1 -0.000000506 0.000002705 0.000000744 40 1 0.000000234 -0.000001237 -0.000000310 41 1 -0.000000618 0.000003296 0.000000801 42 1 0.000000399 -0.000002666 0.000003364 43 1 0.000000680 -0.000003497 -0.000002027 44 1 -0.000000348 0.000001156 0.000005650 45 1 0.000000499 -0.000002443 -0.000001961 46 1 -0.000000276 0.000001661 -0.000000664 47 1 0.000000294 -0.000001293 -0.000001605 48 1 -0.000000495 0.000002839 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000025 Search for a local minimum. Step number 94 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 94 DE= 3.64D-12 DEPred=-2.91D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00242 0.00257 0.00333 0.00510 Eigenvalues --- 0.00591 0.00975 0.01304 0.01483 0.01496 Eigenvalues --- 0.01805 0.01913 0.01965 0.02056 0.02068 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02174 Eigenvalues --- 0.02184 0.02191 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02468 Eigenvalues --- 0.02506 0.02707 0.02913 0.03884 0.04805 Eigenvalues --- 0.04880 0.04964 0.05317 0.05596 0.05632 Eigenvalues --- 0.05695 0.05899 0.06200 0.06716 0.06997 Eigenvalues --- 0.07496 0.08157 0.08597 0.09340 0.12382 Eigenvalues --- 0.14524 0.14975 0.15661 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16017 Eigenvalues --- 0.16037 0.16110 0.16133 0.16978 0.17356 Eigenvalues --- 0.17949 0.18753 0.20291 0.21725 0.21986 Eigenvalues --- 0.22600 0.22722 0.23387 0.23718 0.24149 Eigenvalues --- 0.24162 0.24644 0.24785 0.24941 0.25029 Eigenvalues --- 0.25122 0.25800 0.25884 0.26297 0.26976 Eigenvalues --- 0.27476 0.28352 0.29233 0.29532 0.30943 Eigenvalues --- 0.32274 0.32894 0.33907 0.34440 0.34491 Eigenvalues --- 0.34523 0.34554 0.34833 0.35010 0.35332 Eigenvalues --- 0.35397 0.35418 0.35466 0.35482 0.35545 Eigenvalues --- 0.35580 0.35627 0.35692 0.36052 0.36057 Eigenvalues --- 0.36363 0.41323 0.42005 0.42330 0.42391 Eigenvalues --- 0.42966 0.44013 0.44958 0.45685 0.46294 Eigenvalues --- 0.46650 0.46929 0.47321 0.47510 0.47624 Eigenvalues --- 0.47805 0.48814 0.49308 0.50298 0.52155 Eigenvalues --- 0.53172 0.54345 0.55891 0.56865 0.61318 Eigenvalues --- 0.64112 0.66721 1.26320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.42616656D-12. 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=T Rises=F RFO-DIIS coefs: 0.30204 0.69796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 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-3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.435925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717542 2.571028 2 9 0 -3.569022 -1.119711 1.742111 3 9 0 -7.011744 -1.113241 -1.426519 4 8 0 -0.871376 0.273080 -1.265546 5 7 0 -2.120338 2.042578 0.712833 6 7 0 1.547399 -1.021878 0.237511 7 7 0 -1.811959 2.737058 -0.404579 8 7 0 -3.473026 3.764842 0.721336 9 7 0 8.646062 0.961532 -1.665553 10 6 0 -1.558782 -0.215584 -0.141353 11 6 0 -0.888443 -1.567462 0.262989 12 6 0 -1.430080 0.804258 1.015059 13 6 0 -3.037043 -0.461436 -0.474264 14 6 0 -0.806238 -2.524826 -0.929134 15 6 0 0.476070 -1.387611 0.873738 16 6 0 -3.968786 -0.897422 0.469180 17 6 0 -3.518171 -0.259361 -1.770198 18 6 0 2.649625 -0.972637 1.061984 19 6 0 -5.304877 -1.123496 0.181515 20 6 0 -4.850657 -0.472838 -2.110422 21 6 0 -3.111923 2.667135 1.367525 22 6 0 2.402366 -1.318558 2.368222 23 6 0 -5.723343 -0.901792 -1.122340 24 6 0 3.944638 -0.566127 0.496865 25 6 0 -2.653404 3.757821 -0.355633 26 6 0 5.123514 -0.588406 1.258155 27 6 0 4.012554 -0.142394 -0.838934 28 6 0 6.332657 -0.196533 0.708003 29 6 0 5.216858 0.251202 -1.400608 30 6 0 6.386799 0.227258 -0.628479 31 6 0 7.632073 0.631903 -1.200418 32 1 0 -1.531289 -2.011223 1.029331 33 1 0 -0.370858 1.027308 1.166624 34 1 0 -1.849761 0.411541 1.941054 35 1 0 -0.150369 -2.115416 -1.698771 36 1 0 -1.797035 -2.688983 -1.360422 37 1 0 -0.407145 -3.490110 -0.606801 38 1 0 -1.063174 1.229328 -1.327829 39 1 0 -2.812915 0.067742 -2.525793 40 1 0 -5.990690 -1.460206 0.949690 41 1 0 -5.210851 -0.312600 -3.120348 42 1 0 -3.526586 2.297211 2.294944 43 1 0 3.085492 -1.356991 3.204653 44 1 0 -2.666600 4.519264 -1.123452 45 1 0 5.103881 -0.920053 2.290992 46 1 0 3.102773 -0.125692 -1.428325 47 1 0 7.237909 -0.218635 1.305277 48 1 0 5.258043 0.578518 -2.434118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081985 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333963 8.719878 3.128349 4.803031 7 N 5.937851 4.750812 6.550338 2.774374 1.351300 8 N 7.162854 4.990997 6.397773 4.786301 2.189984 9 N 9.353282 12.851149 15.796478 9.550685 11.078842 10 C 3.865285 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678382 2.967379 6.386946 2.407376 1.449562 13 C 5.018813 2.372477 4.138827 2.419867 2.918841 14 C 3.914427 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024903 4.305045 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616504 3.612793 2.746579 3.663101 18 C 2.538324 6.257458 9.977698 4.400756 5.653845 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663982 21 C 5.965178 3.832683 6.107907 4.205308 1.342362 22 C 1.712523 6.007415 10.152225 5.143439 5.873023 23 C 7.496822 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636242 11.137372 5.196571 6.605749 25 C 7.079815 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722195 12.439751 6.561245 7.726114 27 C 4.975675 8.068286 11.082551 4.920100 6.692865 28 C 6.079267 9.998244 13.545094 7.484218 8.744527 29 C 6.293516 9.431213 12.304515 6.089772 7.842838 30 C 6.767553 10.322422 13.489061 7.286224 8.801470 31 C 8.192397 11.712863 14.749170 8.511265 10.037930 32 H 2.768475 2.335638 6.072311 3.304540 4.108582 33 H 3.280465 3.894757 7.443636 2.595155 2.073012 34 H 3.418379 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951594 6.939520 2.532282 5.194759 36 H 4.783738 3.902340 5.447983 3.104781 5.175961 37 H 3.818128 4.597134 7.066978 3.848513 5.940294 38 H 5.212526 4.606712 6.393971 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323782 3.855949 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458150 42 H 5.871815 3.461616 6.134068 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188426 6.698276 44 H 8.013473 6.389355 7.120199 4.612277 3.131186 45 H 4.435789 8.692548 12.674604 7.055227 7.965996 46 H 4.905848 7.453361 10.162613 3.997421 6.047052 47 H 6.778647 10.853226 14.536700 8.521233 9.645768 48 H 7.116991 9.911707 12.426784 6.247289 8.153973 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953520 2.254588 0.000000 9 N 7.612265 10.682357 12.666020 0.000000 10 C 3.231410 2.975144 4.500261 10.384971 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578371 2.428357 3.609010 10.427802 1.547233 13 C 4.673096 3.425792 4.413724 11.829579 1.535099 14 C 3.026470 5.382756 7.028210 10.101632 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928541 2.577940 17 C 5.502030 3.708720 4.733285 12.225797 2.548383 18 C 1.377346 5.984845 7.748974 6.865692 4.442053 19 C 6.853259 5.239071 5.248136 14.226303 3.868046 20 C 6.837350 4.737829 5.279645 13.580012 3.844457 21 C 6.049383 2.198897 1.323978 12.262090 3.605416 22 C 2.314933 6.472788 7.941878 7.775210 4.817179 23 C 7.397790 5.390300 5.499139 14.499891 4.333218 24 C 2.453921 6.697913 8.592405 5.395663 5.551381 25 C 6.390938 1.323776 1.353400 11.713797 4.126992 26 C 3.744090 7.869192 9.650878 4.833086 6.837448 27 C 2.830056 6.511901 8.586899 4.834392 5.615315 28 C 4.878653 8.728033 10.575636 3.510944 7.937038 29 C 4.215341 7.521690 9.610536 3.512008 6.907453 30 C 5.072482 8.577229 10.561849 2.592093 7.972808 31 C 6.467293 9.708489 11.697506 1.163263 9.290407 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956708 2.732892 4.161228 9.451476 2.160266 34 H 4.061705 3.303249 3.920119 11.111814 2.194169 35 H 2.797755 5.289832 7.174566 9.319116 2.831703 36 H 4.064218 5.509608 6.985307 11.066962 2.767778 37 H 3.259643 6.386863 7.987359 10.143896 3.502204 38 H 3.785936 1.919979 4.054047 9.718798 1.934199 39 H 5.275932 3.553409 4.964689 11.525928 2.708999 40 H 7.584334 6.075596 5.804473 15.064489 4.730885 41 H 7.579725 5.313029 5.865500 13.991206 4.713961 42 H 6.402711 3.228132 2.152452 12.870234 4.015213 43 H 3.358863 7.332995 8.684135 7.746895 5.836767 44 H 7.093255 2.103200 2.150051 11.871295 4.960903 45 H 4.108006 8.274624 9.898252 5.633974 7.127668 46 H 2.448948 5.779099 7.937155 5.653882 4.836783 47 H 5.845274 9.672633 11.442604 3.493067 8.914848 48 H 4.844352 7.665719 9.815351 3.495149 7.235777 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450118 5.912663 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585308 6.196899 4.756341 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570824 7.049675 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171915 6.704342 8.343386 6.610289 4.731304 27 C 5.221573 5.827152 7.066229 5.376325 4.121957 28 C 7.363543 7.833004 9.447709 7.685375 5.978774 29 C 6.584056 7.093878 8.336238 6.648782 5.507579 30 C 7.546183 8.008605 9.450232 7.707408 6.308817 31 C 8.920647 9.330630 10.749545 9.013524 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646572 4.948968 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713421 3.427732 5.394069 7.032029 42 H 5.101405 2.874430 3.939327 6.406794 5.623077 43 H 4.948721 5.464038 7.198742 5.796343 3.499026 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359236 6.877056 8.609972 6.919105 4.862494 46 H 4.568265 5.232751 6.222563 4.613610 3.713691 47 H 8.303209 8.732959 10.430741 8.661374 6.875696 48 H 7.046907 7.528530 8.586674 6.976476 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309840 6.821783 4.537020 4.997874 22 C 6.661479 7.300766 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805588 1.470261 9.271658 9.174086 25 C 4.907325 4.345869 7.246308 5.580869 5.079930 26 C 9.131697 9.162855 2.511224 10.497468 10.528283 27 C 8.122993 7.588989 2.482009 9.424352 8.960043 28 C 10.328021 10.157965 3.780524 11.686259 11.536307 29 C 9.444125 8.757740 3.762024 10.728459 10.118445 30 C 10.474154 9.982423 4.273627 11.797285 11.356351 31 C 11.819742 11.200310 5.702438 13.128436 12.564517 32 H 2.737830 3.854100 4.308105 3.968226 4.821087 33 H 4.139578 4.492886 3.624092 5.471832 5.749615 34 H 2.893107 4.123966 4.788861 4.170149 5.118785 35 H 4.556734 3.846054 4.094836 5.575692 4.996020 36 H 3.357623 3.005543 5.346652 4.139236 3.846869 37 H 4.534871 4.633543 4.297250 5.496371 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706027 4.802240 7.096314 4.396605 5.369691 43 H 7.580030 8.340402 2.220076 8.921445 9.592404 44 H 5.794192 4.896806 7.949802 6.364290 5.537626 45 H 9.253799 9.553510 2.745286 10.622313 10.893359 46 H 7.362271 6.631112 2.669138 8.618340 7.990169 47 H 11.258322 11.187201 4.656185 12.625494 12.564435 48 H 9.784779 8.841084 4.629541 11.014248 10.168379 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075055 8.853522 0.000000 24 C 7.810704 2.539041 9.808381 0.000000 25 C 2.090242 7.664843 5.632438 7.934573 0.000000 26 C 8.856237 3.028204 11.109423 1.403498 9.053975 27 C 7.969949 3.776495 9.769580 1.403040 7.738233 28 C 9.891191 4.411627 12.214527 2.425657 9.875096 29 C 9.103181 4.958789 11.004309 2.426309 8.679250 30 C 10.008135 5.219719 12.172682 2.803571 9.708996 31 C 11.232540 6.624901 13.443416 4.232401 10.783137 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825924 6.132689 4.648776 3.870786 34 H 2.647582 4.610456 5.110172 6.051164 4.137416 35 H 6.406697 4.867430 5.732642 4.897979 6.524119 36 H 6.152936 5.780642 4.320489 6.397096 6.580597 37 H 7.008955 4.632466 5.935245 5.357776 7.592185 38 H 3.678260 5.671198 5.128457 5.624176 3.141222 39 H 4.690861 7.285078 3.373465 7.429857 4.283891 40 H 5.049439 8.513266 2.162547 9.985749 6.330021 41 H 5.781463 9.439143 2.145188 9.847410 5.545495 42 H 1.081154 6.944900 5.170801 8.200670 3.149823 43 H 7.614236 1.080627 9.824747 2.948849 8.471828 44 H 3.135867 8.483300 6.223466 8.496770 1.081442 45 H 9.012222 2.731840 11.352530 2.165179 9.437298 46 H 7.364721 4.040701 8.865454 2.146876 7.026088 47 H 10.744792 5.071701 13.204320 3.408799 10.789295 48 H 9.427149 5.900530 11.158087 3.409678 8.776050 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141428 8.077004 7.520682 8.393763 33 H 5.727742 4.960319 6.829731 6.198031 7.037642 34 H 7.077628 6.511676 8.297116 7.818538 8.630029 35 H 6.236106 4.686371 7.176650 5.873408 7.026253 36 H 7.691773 6.364620 8.751148 7.605327 8.718678 37 H 6.518139 5.549308 7.615857 6.801246 7.744480 38 H 6.947415 5.280497 7.802308 6.356165 7.549525 39 H 8.816785 7.033966 9.704059 8.110300 9.394679 40 H 11.152611 10.246985 12.390326 11.578513 12.591283 41 H 11.227041 9.502895 12.162331 10.583595 11.874609 42 H 9.177470 8.521238 10.292804 9.710359 10.540698 43 H 2.921149 4.322648 4.257229 5.323291 5.301073 44 H 9.614896 8.150037 10.323740 8.968952 10.031468 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355006 3.255476 0.000000 34 H 9.991125 2.608150 1.779345 0.000000 35 H 8.268163 3.059467 4.258617 4.745711 0.000000 36 H 9.998098 2.498180 4.714951 4.529434 1.776222 37 H 9.053860 2.475426 4.853186 4.878072 1.774293 38 H 8.716677 4.034416 2.596616 3.460217 3.486851 39 H 10.543845 4.313186 4.529719 4.582422 3.541087 40 H 13.949177 4.494020 6.149578 4.651186 6.446161 41 H 13.019942 5.800373 6.602955 6.118749 5.556932 42 H 11.811286 4.913816 3.583906 2.548084 6.842505 43 H 6.635642 5.145358 4.667419 5.392691 5.923645 44 H 11.008186 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841631 5.918545 7.088634 6.704793 46 H 4.597874 5.574032 4.486567 6.014061 3.822967 47 H 2.675311 8.954795 7.711350 9.131653 8.198094 48 H 2.675983 8.049675 6.697110 8.348107 6.086784 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160638 4.704102 2.417849 0.000000 40 H 4.943000 6.141592 6.058144 4.950946 0.000000 41 H 4.516489 6.284113 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359045 4.690384 43 H 6.815657 5.592485 6.666624 8.346202 9.352679 44 H 7.264373 8.337994 3.665573 4.669477 7.148535 45 H 8.005285 6.736008 7.466476 9.319486 11.188403 46 H 5.530207 4.930895 4.381928 6.019736 9.493521 47 H 9.738521 8.532610 8.828240 10.760026 13.291492 48 H 7.848790 7.210212 6.450210 8.087623 11.922271 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609228 0.000000 44 H 5.814440 4.166836 9.292440 0.000000 45 H 11.663845 9.210633 2.258226 10.080921 0.000000 46 H 8.486119 7.980074 4.793837 7.413112 4.297530 47 H 13.212365 11.098796 4.705959 11.244808 2.453100 48 H 10.529137 10.123618 6.345227 8.946915 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683222498 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -V/T= 2.0073 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 0.000000565 -0.000002861 -0.000001950 2 9 0.000000378 -0.000002049 -0.000000437 3 9 -0.000000256 0.000001371 0.000000278 4 8 -0.000000262 0.000001350 0.000000578 5 7 0.000000125 -0.000000908 0.000002794 6 7 0.000000087 -0.000000241 -0.000001333 7 7 -0.000000167 0.000000387 0.000003491 8 7 0.000000078 -0.000000908 0.000004936 9 7 -0.000000356 0.000002061 -0.000000577 10 6 -0.000000010 0.000000091 0.000000169 11 6 0.000000098 -0.000000347 -0.000001453 12 6 0.000000186 -0.000001185 0.000001275 13 6 -0.000000080 0.000000421 0.000000204 14 6 -0.000000120 0.000000983 -0.000002534 15 6 0.000000213 -0.000000973 -0.000001547 16 6 0.000000113 -0.000000657 -0.000000076 17 6 -0.000000362 0.000001844 0.000000503 18 6 0.000000224 -0.000001134 -0.000001518 19 6 0.000000073 -0.000000362 -0.000000085 20 6 -0.000000413 0.000002184 0.000000561 21 6 0.000000181 -0.000001597 0.000003682 22 6 0.000000524 -0.000002581 -0.000001862 23 6 -0.000000195 0.000001072 0.000000246 24 6 0.000000110 -0.000000473 -0.000001325 25 6 -0.000000199 0.000000306 0.000004830 26 6 0.000000277 -0.000001285 -0.000001593 27 6 -0.000000161 0.000001018 -0.000000864 28 6 0.000000151 -0.000000646 -0.000001396 29 6 -0.000000296 0.000001673 -0.000000672 30 6 -0.000000136 0.000000841 -0.000000928 31 6 -0.000000253 0.000001507 -0.000000741 32 1 0.000000265 -0.000001205 -0.000001825 33 1 0.000000212 -0.000001325 0.000001313 34 1 0.000000378 -0.000002226 0.000000929 35 1 -0.000000280 0.000001859 -0.000002223 36 1 -0.000000203 0.000001438 -0.000002522 37 1 -0.000000027 0.000000638 -0.000003690 38 1 -0.000000300 0.000001425 0.000001675 39 1 -0.000000502 0.000002701 0.000000743 40 1 0.000000232 -0.000001236 -0.000000312 41 1 -0.000000616 0.000003297 0.000000802 42 1 0.000000406 -0.000002669 0.000003364 43 1 0.000000683 -0.000003498 -0.000002025 44 1 -0.000000342 0.000001143 0.000005652 45 1 0.000000489 -0.000002430 -0.000001949 46 1 -0.000000279 0.000001643 -0.000000666 47 1 0.000000270 -0.000001278 -0.000001603 48 1 -0.000000503 0.000002818 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000007 Search for a local minimum. Step number 95 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 95 DE= 1.82D-12 DEPred=-5.44D-12 R=-3.35D-01 Trust test=-3.35D-01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00228 0.00254 0.00329 0.00513 Eigenvalues --- 0.00593 0.00974 0.01297 0.01481 0.01497 Eigenvalues --- 0.01804 0.01925 0.01966 0.02057 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02166 0.02174 Eigenvalues --- 0.02185 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02473 Eigenvalues --- 0.02507 0.02707 0.02916 0.03885 0.04797 Eigenvalues --- 0.04894 0.04966 0.05318 0.05596 0.05634 Eigenvalues --- 0.05695 0.05896 0.06200 0.06721 0.06986 Eigenvalues --- 0.07510 0.08199 0.08596 0.09341 0.12419 Eigenvalues --- 0.14533 0.15178 0.15654 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16016 Eigenvalues --- 0.16036 0.16110 0.16136 0.16965 0.17363 Eigenvalues --- 0.18007 0.18778 0.20099 0.21902 0.21992 Eigenvalues --- 0.22665 0.22737 0.23384 0.23776 0.24135 Eigenvalues --- 0.24163 0.24639 0.24776 0.24940 0.25026 Eigenvalues --- 0.25130 0.25802 0.25879 0.26324 0.26982 Eigenvalues --- 0.27460 0.28376 0.29125 0.29533 0.31024 Eigenvalues --- 0.32310 0.32878 0.33773 0.34441 0.34493 Eigenvalues --- 0.34520 0.34555 0.34823 0.34994 0.35344 Eigenvalues --- 0.35397 0.35418 0.35466 0.35483 0.35547 Eigenvalues --- 0.35583 0.35628 0.35696 0.36046 0.36060 Eigenvalues --- 0.36336 0.41306 0.42008 0.42351 0.42481 Eigenvalues --- 0.42985 0.44064 0.44946 0.45696 0.46290 Eigenvalues --- 0.46640 0.46898 0.47320 0.47498 0.47612 Eigenvalues --- 0.47818 0.48821 0.49330 0.50300 0.52175 Eigenvalues --- 0.53192 0.54378 0.55926 0.56884 0.61258 Eigenvalues --- 0.64084 0.66674 1.26299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.02615777D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.87450855D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10625 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 0.00000 0.00000 1.40176 D8 3.11272 0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 0.00000 0.00000 -0.00000 -0.00000 -0.98393 D11 1.10237 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1.13126 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09630 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 0.00000 0.00000 0.00000 0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00000 -0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 -0.00000 -0.00000 -3.06428 D57 -1.07144 -0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 -0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02030 -0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93418 0.00000 0.00000 0.00001 0.00001 1.93419 D64 -1.23865 0.00000 0.00000 0.00000 0.00000 -1.23864 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16756 D66 0.94279 0.00000 0.00000 0.00000 0.00000 0.94280 D67 -0.10385 0.00000 0.00000 0.00001 0.00001 -0.10384 D68 3.00651 0.00000 0.00000 0.00000 0.00000 3.00651 D69 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 0.00000 0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13852 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 D87 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D89 -3.05961 0.00000 0.00000 0.00003 0.00003 -3.05958 D90 0.08254 0.00000 0.00000 0.00003 0.00003 0.08257 D91 0.08551 0.00000 0.00000 0.00003 0.00003 0.08555 D92 -3.05552 0.00000 0.00000 0.00003 0.00003 -3.05549 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D103 0.00372 0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 -0.00000 0.00000 0.00000 0.00000 -3.13159 D105 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.344977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717546 2.571031 2 9 0 -3.569022 -1.119703 1.742115 3 9 0 -7.011746 -1.113241 -1.426511 4 8 0 -0.871376 0.273070 -1.265550 5 7 0 -2.120332 2.042579 0.712822 6 7 0 1.547397 -1.021880 0.237514 7 7 0 -1.811952 2.737054 -0.404593 8 7 0 -3.473016 3.764846 0.721317 9 7 0 8.646055 0.961553 -1.665547 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567465 0.262993 12 6 0 -1.430077 0.804260 1.015053 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524834 -0.929126 15 6 0 0.476069 -1.387613 0.873741 16 6 0 -3.968786 -0.897419 0.469184 17 6 0 -3.518172 -0.259369 -1.770197 18 6 0 2.649624 -0.972639 1.061986 19 6 0 -5.304878 -1.123491 0.181522 20 6 0 -4.850658 -0.472846 -2.110419 21 6 0 -3.111916 2.667141 1.367512 22 6 0 2.402367 -1.318562 2.368223 23 6 0 -5.723344 -0.901793 -1.122334 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653395 3.757819 -0.355651 26 6 0 5.123519 -0.588442 1.258145 27 6 0 4.012544 -0.142354 -0.838920 28 6 0 6.332661 -0.196564 0.707994 29 6 0 5.216847 0.251247 -1.400593 30 6 0 6.386795 0.227268 -0.628475 31 6 0 7.632067 0.631919 -1.200413 32 1 0 -1.531291 -2.011222 1.029338 33 1 0 -0.370853 1.027308 1.166617 34 1 0 -1.849758 0.411547 1.941051 35 1 0 -0.150372 -2.115428 -1.698764 36 1 0 -1.797038 -2.688991 -1.360413 37 1 0 -0.407149 -3.490117 -0.606788 38 1 0 -1.063171 1.229319 -1.327837 39 1 0 -2.812916 0.067729 -2.525794 40 1 0 -5.990691 -1.460197 0.949698 41 1 0 -5.210852 -0.312611 -3.120345 42 1 0 -3.526579 2.297222 2.294932 43 1 0 3.085493 -1.356992 3.204654 44 1 0 -2.666590 4.519258 -1.123474 45 1 0 5.103892 -0.920124 2.290971 46 1 0 3.102758 -0.125625 -1.428302 47 1 0 7.237918 -0.218694 1.305259 48 1 0 5.258025 0.578595 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081991 3.627420 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803026 7 N 5.937856 4.750813 6.550340 2.774373 1.351300 8 N 7.162860 4.990998 6.397774 4.786301 2.189984 9 N 9.353282 12.851144 15.796476 9.550680 11.078824 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419866 2.918841 14 C 3.914425 4.091807 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481341 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965185 3.832683 6.107908 4.205307 1.342362 22 C 1.712523 6.007415 10.152226 5.143441 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196570 6.605742 25 C 7.079821 5.387877 6.623383 4.018331 2.089938 26 C 4.704442 8.722198 12.439753 6.561250 7.726126 27 C 4.975674 8.068277 11.082547 4.920088 6.692832 28 C 6.079267 9.998245 13.545095 7.484222 8.744533 29 C 6.293516 9.431204 12.304511 6.089760 7.842805 30 C 6.767552 10.322418 13.489060 7.286220 8.801456 31 C 8.192397 11.712858 14.749168 8.511260 10.037913 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902342 5.447984 3.104780 5.175962 37 H 3.818124 4.597136 7.066979 3.848513 5.940294 38 H 5.212530 4.606712 6.393971 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458151 42 H 5.871822 3.461616 6.134068 4.881017 2.132005 43 H 2.447238 6.817470 11.111316 6.188428 6.698278 44 H 8.013479 6.389356 7.120202 4.612276 3.131186 45 H 4.435788 8.692555 12.674606 7.055237 7.966026 46 H 4.905847 7.453347 10.162607 3.997397 6.046998 47 H 6.778647 10.853230 14.536702 8.521240 9.645785 48 H 7.116990 9.911695 12.426778 6.247271 8.153924 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682336 12.665996 0.000000 10 C 3.231407 2.975144 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425793 4.413725 11.829575 1.535099 14 C 3.026471 5.382755 7.028210 10.101639 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315648 4.695325 12.928537 2.577940 17 C 5.502029 3.708722 4.733286 12.225794 2.548383 18 C 1.377346 5.984842 7.748971 6.865691 4.442053 19 C 6.853258 5.239072 5.248137 14.226300 3.868046 20 C 6.837349 4.737830 5.279646 13.580010 3.844457 21 C 6.049378 2.198897 1.323978 12.262070 3.605416 22 C 2.314934 6.472790 7.941880 7.775208 4.817180 23 C 7.397789 5.390302 5.499141 14.499889 4.333218 24 C 2.453921 6.697906 8.592397 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713774 4.126992 26 C 3.744089 7.869204 9.650893 4.833085 6.837453 27 C 2.830057 6.511864 8.586860 4.834392 5.615303 28 C 4.878652 8.728040 10.575644 3.510943 7.937041 29 C 4.215342 7.521653 9.610495 3.512008 6.907442 30 C 5.072482 8.577213 10.561831 2.592093 7.972803 31 C 6.467294 9.708471 11.697485 1.163263 9.290402 32 H 3.329280 4.968003 6.101486 10.939752 2.143730 33 H 2.956702 2.732891 4.161228 9.451461 2.160266 34 H 4.061701 3.303249 3.920119 11.111802 2.194169 35 H 2.797756 5.289831 7.174565 9.319122 2.831703 36 H 4.064219 5.509608 6.985307 11.066968 2.767778 37 H 3.259646 6.386862 7.987359 10.143906 3.502204 38 H 3.785932 1.919979 4.054046 9.718787 1.934199 39 H 5.275931 3.553410 4.964689 11.525926 2.708999 40 H 7.584333 6.075597 5.804474 15.064485 4.730885 41 H 7.579724 5.313031 5.865501 13.991205 4.713961 42 H 6.402706 3.228132 2.152452 12.870215 4.015212 43 H 3.358863 7.332997 8.684137 7.746893 5.836768 44 H 7.093249 2.103200 2.150051 11.871270 4.960903 45 H 4.108004 8.274654 9.898288 5.633974 7.127678 46 H 2.448951 5.779038 7.937092 5.653882 4.836763 47 H 5.845273 9.672651 11.442626 3.493067 8.914854 48 H 4.844354 7.665663 9.815289 3.495149 7.235761 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104631 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171913 6.704352 8.343389 6.610281 4.731303 27 C 5.221574 5.827127 7.066220 5.376340 4.121958 28 C 7.363542 7.833009 9.447711 7.685370 5.978774 29 C 6.584057 7.093854 8.336229 6.648796 5.507580 30 C 7.546183 8.008594 9.450229 7.707413 6.308817 31 C 8.920648 9.330618 10.749541 9.013530 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092273 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359232 6.877078 8.609979 6.919088 4.862492 46 H 4.568268 5.232710 6.222549 4.613637 3.713693 47 H 8.303208 8.732971 10.430745 8.661365 6.875695 48 H 7.046909 7.528495 8.586662 6.976498 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309841 6.821781 4.537021 4.997875 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271657 9.174085 25 C 4.907326 4.345870 7.246305 5.580870 5.079931 26 C 9.131700 9.162858 2.511223 10.497470 10.528285 27 C 8.122985 7.588982 2.482009 9.424346 8.960038 28 C 10.328022 10.157967 3.780524 11.686260 11.536308 29 C 9.444118 8.757734 3.762024 10.728453 10.118440 30 C 10.474151 9.982420 4.273626 11.797282 11.356349 31 C 11.819739 11.200307 5.702437 13.128433 12.564515 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624089 5.471833 5.749615 34 H 2.893107 4.123966 4.788859 4.170149 5.118785 35 H 4.556735 3.846055 4.094836 5.575693 4.996021 36 H 3.357625 3.005543 5.346652 4.139238 3.846869 37 H 4.534872 4.633543 4.297250 5.496372 5.577599 38 H 4.024288 2.904979 4.934037 5.079957 4.225501 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706027 4.802240 7.096312 4.396605 5.369691 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794193 4.896808 7.949799 6.364292 5.537628 45 H 9.253805 9.553516 2.745285 10.622317 10.893363 46 H 7.362259 6.631100 2.669138 8.618330 7.990161 47 H 11.258326 11.187205 4.656185 12.625497 12.564439 48 H 9.784768 8.841074 4.629541 11.014240 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810696 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632440 7.934565 0.000000 26 C 8.856251 3.028204 11.109424 1.403498 9.053989 27 C 7.969914 3.776494 9.769575 1.403040 7.738193 28 C 9.891198 4.411627 12.214528 2.425657 9.875104 29 C 9.103145 4.958788 11.004304 2.426308 8.679208 30 C 10.008119 5.219718 12.172680 2.803571 9.708978 31 C 11.232521 6.624900 13.443414 4.232401 10.783116 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648769 3.870786 34 H 2.647583 4.610457 5.110172 6.051159 4.137416 35 H 6.406697 4.867428 5.732644 4.897981 6.524118 36 H 6.152937 5.780641 4.320490 6.397098 6.580597 37 H 7.008955 4.632464 5.935246 5.357779 7.592185 38 H 3.678260 5.671200 5.128458 5.624171 3.141221 39 H 4.690861 7.285080 3.373465 7.429856 4.283892 40 H 5.049439 8.513266 2.162546 9.985747 6.330022 41 H 5.781464 9.439143 2.145188 9.847409 5.545496 42 H 1.081154 6.944902 5.170801 8.200663 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483302 6.223468 8.496762 1.081442 45 H 9.012255 2.731841 11.352534 2.165179 9.437333 46 H 7.364665 4.040699 8.865446 2.146876 7.026024 47 H 10.744812 5.071702 13.204323 3.408799 10.789316 48 H 9.427096 5.900528 11.158079 3.409678 8.775987 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727753 4.960288 6.829736 6.198002 7.037629 34 H 7.077636 6.511653 8.297120 7.818516 8.630019 35 H 6.236098 4.686387 7.176645 5.873423 7.026257 36 H 7.691766 6.364634 8.751143 7.605340 8.718683 37 H 6.518127 5.549332 7.615850 6.801269 7.744488 38 H 6.947423 5.280474 7.802312 6.356143 7.549517 39 H 8.816788 7.033959 9.704061 8.110293 9.394677 40 H 11.152612 10.246979 12.390326 11.578507 12.591280 41 H 11.227043 9.502890 12.162333 10.583591 11.874608 42 H 9.177483 8.521205 10.292811 9.710326 10.540683 43 H 2.921150 4.322645 4.257229 5.323289 5.301071 44 H 9.614911 8.149995 10.323748 8.968907 10.031449 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354992 3.255476 0.000000 34 H 9.991114 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596615 3.460216 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541087 40 H 13.949174 4.494020 6.149578 4.651186 6.446162 41 H 13.019941 5.800372 6.602955 6.118749 5.556933 42 H 11.811268 4.913817 3.583906 2.548084 6.842505 43 H 6.635640 5.145359 4.667421 5.392692 5.923644 44 H 11.008163 6.969266 4.765358 5.189588 7.119086 45 H 4.581514 6.841627 5.918572 7.088655 6.704776 46 H 4.597874 5.574036 4.486517 6.014026 3.822998 47 H 2.675311 8.954793 7.711365 9.131664 8.198084 48 H 2.675983 8.049678 6.697069 8.348076 6.086808 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417850 0.000000 40 H 4.943002 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359045 4.690384 43 H 6.815657 5.592483 6.666625 8.346203 9.352679 44 H 7.264373 8.337993 3.665572 4.669478 7.148537 45 H 8.005269 6.735981 7.466494 9.319491 11.188407 46 H 5.530231 4.930936 4.381886 6.019723 9.493512 47 H 9.738511 8.532595 8.828251 10.760031 13.291495 48 H 7.848811 7.210247 6.450176 8.087613 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814442 4.166837 9.292442 0.000000 45 H 11.663848 9.210666 2.258230 10.080957 0.000000 46 H 8.486111 7.980023 4.793834 7.413045 4.297529 47 H 13.212368 11.098815 4.705959 11.244830 2.453100 48 H 10.529131 10.123568 6.345223 8.946847 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685498072 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3016. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2401 719. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 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 0.000000552 -0.000002850 -0.000002034 2 9 0.000000374 -0.000002045 -0.000000446 3 9 -0.000000314 0.000001363 0.000000260 4 8 -0.000000231 0.000001366 0.000000584 5 7 -0.000000044 -0.000000792 0.000002866 6 7 -0.000000049 -0.000000272 -0.000001343 7 7 -0.000000115 0.000000290 0.000003545 8 7 0.000000013 -0.000000981 0.000005072 9 7 -0.000000403 0.000002038 -0.000000565 10 6 -0.000000091 0.000000064 0.000000217 11 6 0.000000108 -0.000000324 -0.000001437 12 6 0.000000201 -0.000001182 0.000001272 13 6 -0.000000167 0.000000407 0.000000135 14 6 -0.000000122 0.000000975 -0.000002558 15 6 0.000000222 -0.000000976 -0.000001524 16 6 0.000000203 -0.000000616 -0.000000163 17 6 -0.000000253 0.000001840 0.000000656 18 6 0.000000283 -0.000001125 -0.000001512 19 6 0.000000095 -0.000000373 -0.000000032 20 6 -0.000000396 0.000002199 0.000000513 21 6 0.000000321 -0.000001698 0.000003635 22 6 0.000000489 -0.000002603 -0.000001765 23 6 -0.000000197 0.000001063 0.000000277 24 6 0.000000156 -0.000000460 -0.000001324 25 6 -0.000000166 0.000000367 0.000004735 26 6 0.000000327 -0.000001261 -0.000001580 27 6 -0.000000160 0.000001025 -0.000000939 28 6 0.000000108 -0.000000631 -0.000001416 29 6 -0.000000234 0.000001655 -0.000000630 30 6 -0.000000113 0.000000857 -0.000000972 31 6 -0.000000257 0.000001509 -0.000000725 32 1 0.000000297 -0.000001199 -0.000001834 33 1 0.000000195 -0.000001332 0.000001317 34 1 0.000000391 -0.000002207 0.000000895 35 1 -0.000000294 0.000001849 -0.000002207 36 1 -0.000000183 0.000001439 -0.000002515 37 1 -0.000000031 0.000000637 -0.000003698 38 1 -0.000000301 0.000001429 0.000001645 39 1 -0.000000522 0.000002700 0.000000742 40 1 0.000000227 -0.000001240 -0.000000312 41 1 -0.000000637 0.000003299 0.000000782 42 1 0.000000414 -0.000002624 0.000003307 43 1 0.000000705 -0.000003493 -0.000002022 44 1 -0.000000350 0.000001180 0.000005625 45 1 0.000000488 -0.000002428 -0.000001939 46 1 -0.000000296 0.000001632 -0.000000667 47 1 0.000000268 -0.000001275 -0.000001597 48 1 -0.000000511 0.000002806 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000026 Search for a local minimum. Step number 96 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 96 DE= -3.64D-12 DEPred=-1.34D-12 R= 2.70D+00 Trust test= 2.70D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00206 0.00250 0.00333 0.00511 Eigenvalues --- 0.00592 0.00976 0.01307 0.01478 0.01495 Eigenvalues --- 0.01804 0.01916 0.01967 0.02057 0.02069 Eigenvalues --- 0.02125 0.02133 0.02159 0.02165 0.02174 Eigenvalues --- 0.02184 0.02192 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02473 Eigenvalues --- 0.02507 0.02706 0.02912 0.03884 0.04789 Eigenvalues --- 0.04885 0.04963 0.05317 0.05597 0.05639 Eigenvalues --- 0.05696 0.05897 0.06204 0.06720 0.06987 Eigenvalues --- 0.07495 0.08177 0.08602 0.09341 0.12404 Eigenvalues --- 0.14554 0.15111 0.15671 0.15971 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16016 Eigenvalues --- 0.16037 0.16111 0.16137 0.16963 0.17360 Eigenvalues --- 0.17994 0.18756 0.20172 0.21905 0.21988 Eigenvalues --- 0.22650 0.22748 0.23388 0.23752 0.24155 Eigenvalues --- 0.24167 0.24652 0.24782 0.24940 0.25028 Eigenvalues --- 0.25127 0.25804 0.25884 0.26334 0.26977 Eigenvalues --- 0.27457 0.28413 0.29155 0.29533 0.31030 Eigenvalues --- 0.32298 0.32898 0.33853 0.34440 0.34494 Eigenvalues --- 0.34520 0.34556 0.34829 0.35022 0.35350 Eigenvalues --- 0.35396 0.35417 0.35470 0.35483 0.35546 Eigenvalues --- 0.35583 0.35630 0.35709 0.36056 0.36073 Eigenvalues --- 0.36341 0.41328 0.42046 0.42321 0.42414 Eigenvalues --- 0.42969 0.44055 0.45035 0.45723 0.46297 Eigenvalues --- 0.46637 0.46843 0.47319 0.47505 0.47608 Eigenvalues --- 0.47830 0.48831 0.49305 0.50338 0.52203 Eigenvalues --- 0.53200 0.54356 0.55935 0.56891 0.61304 Eigenvalues --- 0.64080 0.66700 1.26342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.89300058D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.44051520D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006682 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12057 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13424 D5 -2.80053 0.00000 0.00000 -0.00001 -0.00001 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00001 -0.00001 -0.72125 D7 1.40176 -0.00000 0.00000 -0.00001 -0.00001 1.40175 D8 3.11272 0.00000 0.00000 0.00000 0.00000 3.11273 D9 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 0.00000 0.00000 -0.98393 D11 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3.13797 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00252 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.167001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717545 2.571018 2 9 0 -3.569021 -1.119725 1.742102 3 9 0 -7.011743 -1.113235 -1.426527 4 8 0 -0.871377 0.273096 -1.265542 5 7 0 -2.120344 2.042574 0.712853 6 7 0 1.547401 -1.021877 0.237504 7 7 0 -1.811971 2.737063 -0.404555 8 7 0 -3.473034 3.764837 0.721374 9 7 0 8.646072 0.961504 -1.665560 10 6 0 -1.558783 -0.215579 -0.141354 11 6 0 -0.888441 -1.567459 0.262977 12 6 0 -1.430083 0.804254 1.015067 13 6 0 -3.037043 -0.461431 -0.474267 14 6 0 -0.806234 -2.524813 -0.929154 15 6 0 0.476071 -1.387611 0.873728 16 6 0 -3.968785 -0.897427 0.469173 17 6 0 -3.518172 -0.259346 -1.770199 18 6 0 2.649626 -0.972635 1.061980 19 6 0 -5.304876 -1.123500 0.181507 20 6 0 -4.850657 -0.472823 -2.110425 21 6 0 -3.111927 2.667125 1.367554 22 6 0 2.402364 -1.318560 2.368216 23 6 0 -5.723342 -0.901786 -1.122346 24 6 0 3.944640 -0.566128 0.496862 25 6 0 -2.653417 3.757825 -0.355598 26 6 0 5.123501 -0.588326 1.258178 27 6 0 4.012573 -0.142478 -0.838962 28 6 0 6.332646 -0.196460 0.708025 29 6 0 5.216880 0.251109 -1.400637 30 6 0 6.386806 0.227244 -0.628484 31 6 0 7.632081 0.631882 -1.200424 32 1 0 -1.531287 -2.011228 1.029315 33 1 0 -0.370861 1.027305 1.166634 34 1 0 -1.849763 0.411528 1.941060 35 1 0 -0.150367 -2.115395 -1.698788 36 1 0 -1.797031 -2.688968 -1.360444 37 1 0 -0.407139 -3.490098 -0.606829 38 1 0 -1.063180 1.229344 -1.327820 39 1 0 -2.812916 0.067764 -2.525792 40 1 0 -5.990688 -1.460218 0.949679 41 1 0 -5.210851 -0.312577 -3.120349 42 1 0 -3.526585 2.297194 2.294971 43 1 0 3.085489 -1.357001 3.204648 44 1 0 -2.666618 4.519274 -1.123411 45 1 0 5.103856 -0.919898 2.291039 46 1 0 3.102804 -0.125837 -1.428373 47 1 0 7.237886 -0.218499 1.305319 48 1 0 5.258077 0.578359 -2.434168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437671 0.000000 3 F 8.751017 4.678952 0.000000 4 O 4.616128 4.273541 6.296977 0.000000 5 N 5.081977 3.627417 6.201763 2.933430 0.000000 6 N 2.562442 5.333963 8.719879 3.128353 4.803038 7 N 5.937845 4.750808 6.550332 2.774373 1.351300 8 N 7.162843 4.990996 6.397775 4.786304 2.189984 9 N 9.353284 12.851154 15.796482 9.550694 11.078866 10 C 3.865281 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678374 2.967378 6.386946 2.407375 1.449562 13 C 5.018809 2.372476 4.138827 2.419867 2.918840 14 C 3.914430 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145914 7.837973 3.024903 4.305046 16 C 5.229843 1.352618 3.591635 3.738087 3.481338 17 C 6.259741 3.616503 3.612793 2.746579 3.663100 18 C 2.538324 6.257457 9.977699 4.400757 5.653847 19 C 6.535783 2.334238 2.345053 4.868300 4.521902 20 C 7.404421 4.111330 2.355449 4.135806 4.663982 21 C 5.965167 3.832683 6.107911 4.205310 1.342362 22 C 1.712523 6.007411 10.152223 5.143437 5.873018 23 C 7.496819 3.590774 1.340602 4.994238 5.001880 24 C 3.979659 7.636242 11.137374 5.196575 6.605756 25 C 7.079807 5.387873 6.623377 4.018333 2.089938 26 C 4.704443 8.722185 12.439748 6.561233 7.726080 27 C 4.975676 8.068301 11.082561 4.920126 6.692926 28 C 6.079268 9.998237 13.545092 7.484210 8.744503 29 C 6.293518 9.431227 12.304524 6.089795 7.842897 30 C 6.767554 10.322426 13.489065 7.286231 8.801489 31 C 8.192399 11.712868 14.749174 8.511273 10.037952 32 H 2.768475 2.335638 6.072310 3.304540 4.108582 33 H 3.280457 3.894757 7.443636 2.595154 2.073012 34 H 3.418369 2.310880 6.349140 3.355398 2.059616 35 H 4.381671 4.951594 6.939520 2.532281 5.194760 36 H 4.783740 3.902340 5.447983 3.104781 5.175961 37 H 3.818135 4.597135 7.066978 3.848513 5.940294 38 H 5.212523 4.606711 6.393968 0.977280 2.437885 39 H 6.469515 4.494079 4.498143 2.323783 3.855949 40 H 6.937091 2.570670 2.609464 5.841141 5.225438 41 H 8.360008 5.195241 2.598711 4.755455 5.458150 42 H 5.871802 3.461618 6.134077 4.881020 2.132005 43 H 2.447237 6.817466 11.111314 6.188424 6.698272 44 H 8.013466 6.389351 7.120193 4.612279 3.131186 45 H 4.435791 8.692528 12.674597 7.055204 7.965926 46 H 4.905849 7.453386 10.162628 3.997471 6.047158 47 H 6.778648 10.853212 14.536693 8.521217 9.645721 48 H 7.116992 9.911729 12.426798 6.247326 8.154064 6 7 8 9 10 6 N 0.000000 7 N 5.082052 0.000000 8 N 6.953526 2.254588 0.000000 9 N 7.612265 10.682387 12.666051 0.000000 10 C 3.231413 2.975142 4.500262 10.384979 0.000000 11 C 2.496324 4.452799 5.943368 10.050962 1.562185 12 C 3.578375 2.428357 3.609010 10.427818 1.547233 13 C 4.673098 3.425788 4.413726 11.829586 1.535099 14 C 3.026468 5.382755 7.028212 10.101623 2.553336 15 C 1.298572 4.886929 6.493563 8.872161 2.558257 16 C 5.522452 4.315642 4.695325 12.928547 2.577939 17 C 5.502032 3.708716 4.733289 12.225802 2.548383 18 C 1.377347 5.984850 7.748975 6.865692 4.442054 19 C 6.853260 5.239065 5.248137 14.226308 3.868046 20 C 6.837351 4.737823 5.279649 13.580017 3.844457 21 C 6.049388 2.198897 1.323978 12.262115 3.605418 22 C 2.314933 6.472786 7.941871 7.775212 4.817177 23 C 7.397792 5.390294 5.499142 14.499896 4.333218 24 C 2.453921 6.697925 8.592413 5.395664 5.551385 25 C 6.390946 1.323776 1.353400 11.713832 4.126992 26 C 3.744093 7.869160 9.650834 4.833086 6.837438 27 C 2.830052 6.511972 8.586971 4.834392 5.615337 28 C 4.878655 8.728011 10.575604 3.510943 7.937031 29 C 4.215338 7.521761 9.610609 3.512008 6.907474 30 C 5.072482 8.577253 10.561871 2.592093 7.972814 31 C 6.467293 9.708517 11.697533 1.163263 9.290414 32 H 3.329279 4.968002 6.101486 10.939749 2.143730 33 H 2.956714 2.732894 4.161227 9.451493 2.160266 34 H 4.061708 3.303249 3.920118 11.111828 2.194169 35 H 2.797754 5.289832 7.174568 9.319106 2.831703 36 H 4.064217 5.509606 6.985309 11.066953 2.767778 37 H 3.259639 6.386862 7.987360 10.143880 3.502204 38 H 3.785943 1.919980 4.054049 9.718815 1.934199 39 H 5.275935 3.553405 4.964694 11.525935 2.709000 40 H 7.584334 6.075591 5.804473 15.064493 4.730884 41 H 7.579727 5.313024 5.865505 13.991211 4.713961 42 H 6.402714 3.228131 2.152452 12.870254 4.015215 43 H 3.358863 7.332995 8.684129 7.746901 5.836765 44 H 7.093264 2.103200 2.150051 11.871335 4.960903 45 H 4.108013 8.274555 9.898163 5.633972 7.127647 46 H 2.448941 5.779222 7.937279 5.653882 4.836823 47 H 5.845277 9.672586 11.442541 3.493067 8.914833 48 H 4.844347 7.665827 9.815467 3.495149 7.235808 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821706 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675614 4.450119 5.912663 4.279817 2.220807 19 C 4.439441 4.407389 2.451824 4.840974 5.828231 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436771 22 C 3.914509 4.585303 6.196897 4.756343 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570829 7.049678 5.332990 3.584388 25 C 5.644150 3.478340 4.238322 6.573629 6.146580 26 C 6.171919 6.704316 8.343378 6.610308 4.731307 27 C 5.221569 5.827198 7.066246 5.376296 4.121955 28 C 7.363545 7.832986 9.447703 7.685388 5.978776 29 C 6.584052 7.093921 8.336253 6.648755 5.507577 30 C 7.546183 8.008617 9.450237 7.707402 6.308818 31 C 8.920646 9.330644 10.749551 9.013516 7.719387 32 H 1.094283 2.817337 2.632477 2.150598 2.107746 33 H 2.795941 1.093012 3.466615 4.147218 2.575831 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166451 4.186530 3.545131 1.090927 2.745894 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222309 2.409240 2.735582 3.783999 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616221 6.467613 41 H 5.630706 5.713421 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939332 6.406797 5.623075 43 H 4.948721 5.464035 7.198740 5.796344 3.499026 44 H 6.490940 4.461332 5.036469 7.288204 6.982574 45 H 6.359244 6.877002 8.609956 6.919144 4.862501 46 H 4.568257 5.232832 6.222593 4.613554 3.713686 47 H 8.303214 8.732923 10.430729 8.661398 6.875699 48 H 7.046901 7.528594 8.586699 6.976432 6.137980 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824349 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774563 4.309845 6.821783 4.537023 4.997879 22 C 6.661476 7.300764 1.373701 8.013819 8.566201 23 C 2.368844 2.386466 8.653490 1.387193 1.386322 24 C 7.920406 7.805591 1.470262 9.271660 9.174089 25 C 4.907322 4.345867 7.246312 5.580865 5.079928 26 C 9.131689 9.162850 2.511225 10.497461 10.528279 27 C 8.123007 7.589004 2.482009 9.424364 8.960055 28 C 10.328015 10.157960 3.780525 11.686255 11.536303 29 C 9.444139 8.757755 3.762024 10.728471 10.118457 30 C 10.474159 9.982428 4.273627 11.797289 11.356355 31 C 11.819747 11.200315 5.702438 13.128441 12.564522 32 H 2.737830 3.854099 4.308105 3.968226 4.821087 33 H 4.139578 4.492886 3.624093 5.471832 5.749615 34 H 2.893107 4.123967 4.788861 4.170149 5.118786 35 H 4.556734 3.846053 4.094838 5.575691 4.996020 36 H 3.357623 3.005542 5.346652 4.139237 3.846868 37 H 4.534871 4.633542 4.297250 5.496371 5.577598 38 H 4.024286 2.904976 4.934043 5.079954 4.225497 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706033 4.802247 7.096311 4.396612 5.369700 43 H 7.580027 8.340400 2.220077 8.921442 9.592402 44 H 5.794188 4.896804 7.949808 6.364285 5.537622 45 H 9.253784 9.553499 2.745289 10.622301 10.893350 46 H 7.362296 6.631138 2.669137 8.618360 7.990190 47 H 11.258310 11.187191 4.656186 12.625485 12.564428 48 H 9.784800 8.841106 4.629541 11.014266 10.168396 21 22 23 24 25 21 C 0.000000 22 C 6.877094 0.000000 23 C 5.075059 8.853520 0.000000 24 C 7.810709 2.539042 9.808383 0.000000 25 C 2.090242 7.664840 5.632435 7.934584 0.000000 26 C 8.856196 3.028203 11.109418 1.403499 9.053936 27 C 7.970012 3.776498 9.769591 1.403040 7.738309 28 C 9.891161 4.411628 12.214524 2.425658 9.875069 29 C 9.103243 4.958792 11.004320 2.426309 8.679328 30 C 10.008152 5.219722 12.172686 2.803572 9.709021 31 C 11.232561 6.624904 13.443420 4.232402 10.783168 32 H 4.949729 4.212606 4.840851 5.688374 6.038140 33 H 3.200441 3.825919 6.132689 4.648782 3.870787 34 H 2.647582 4.610450 5.110172 6.051167 4.137415 35 H 6.406699 4.867433 5.732642 4.897978 6.524120 36 H 6.152939 5.780644 4.320489 6.397095 6.580596 37 H 7.008957 4.632470 5.935245 5.357772 7.592185 38 H 3.678263 5.671198 5.128455 5.624184 3.141224 39 H 4.690866 7.285077 3.373465 7.429860 4.283892 40 H 5.049441 8.513262 2.162547 9.985750 6.330016 41 H 5.781469 9.439141 2.145188 9.847412 5.545493 42 H 1.081154 6.944889 5.170810 8.200672 3.149823 43 H 7.614228 1.080627 9.824744 2.948851 8.471826 44 H 3.135867 8.483298 6.223460 8.496784 1.081442 45 H 9.012139 2.731839 11.352521 2.165180 9.437217 46 H 7.364830 4.040704 8.865472 2.146875 7.026219 47 H 10.744735 5.071701 13.204312 3.408799 10.789238 48 H 9.427248 5.900533 11.158103 3.409678 8.776172 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427284 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809055 6.141423 8.077007 7.520678 8.393762 33 H 5.727710 4.960374 6.829709 6.198081 7.037656 34 H 7.077602 6.511715 8.297098 7.818575 8.630039 35 H 6.236127 4.686339 7.176665 5.873378 7.026246 36 H 7.691791 6.364594 8.751160 7.605302 8.718672 37 H 6.518169 5.549262 7.615878 6.801202 7.744468 38 H 6.947398 5.280544 7.802296 6.356209 7.549540 39 H 8.816780 7.033982 9.704055 8.110315 9.394684 40 H 11.152604 10.246996 12.390321 11.578524 12.591286 41 H 11.227038 9.502906 12.162329 10.583606 11.874613 42 H 9.177427 8.521294 10.292772 9.710415 10.540712 43 H 2.921147 4.322654 4.257230 5.323298 5.301078 44 H 9.614858 8.150119 10.323713 8.969036 10.031498 45 H 1.084955 3.404730 2.130545 3.874598 3.389028 46 H 3.393327 1.084141 3.873121 2.147597 3.398405 47 H 2.147001 3.873805 1.084760 3.409868 2.159310 48 H 3.874620 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355022 3.255477 0.000000 34 H 9.991138 2.608151 1.779345 0.000000 35 H 8.268155 3.059467 4.258618 4.745711 0.000000 36 H 9.998090 2.498179 4.714951 4.529434 1.776222 37 H 9.053846 2.475426 4.853187 4.878072 1.774293 38 H 8.716694 4.034416 2.596618 3.460218 3.486850 39 H 10.543851 4.313186 4.529720 4.582423 3.541086 40 H 13.949181 4.494020 6.149577 4.651186 6.446161 41 H 13.019947 5.800373 6.602955 6.118750 5.556932 42 H 11.811303 4.913817 3.583903 2.548082 6.842507 43 H 6.635647 5.145357 4.667416 5.392686 5.923648 44 H 11.008221 6.969266 4.765360 5.189587 7.119088 45 H 4.581513 6.841642 5.918480 7.088582 6.704833 46 H 4.597874 5.574022 4.486663 6.014129 3.822903 47 H 2.675311 8.954800 7.711309 9.131618 8.198119 48 H 2.675983 8.049667 6.697184 8.348164 6.086736 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160638 4.704101 2.417846 0.000000 40 H 4.943000 6.141592 6.058142 4.950946 0.000000 41 H 4.516488 6.284113 4.774291 2.499650 4.300041 42 H 6.419908 7.186386 4.509244 5.359052 4.690390 43 H 6.815658 5.592487 6.666625 8.346201 9.352675 44 H 7.264373 8.337994 3.665574 4.669476 7.148530 45 H 8.005322 6.736069 7.466439 9.319475 11.188391 46 H 5.530157 4.930810 4.382014 6.019764 9.493540 47 H 9.738544 8.532648 8.828214 10.760017 13.291483 48 H 7.848749 7.210144 6.450277 8.087647 11.922287 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484544 7.609216 0.000000 44 H 5.814436 4.166836 9.292440 0.000000 45 H 11.663839 9.210549 2.258217 10.080839 0.000000 46 H 8.486136 7.980173 4.793844 7.413250 4.297530 47 H 13.212359 11.098737 4.705957 11.244750 2.453098 48 H 10.529153 10.123707 6.345234 8.947048 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305623 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): 0.2739913 0.0624898 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1679995281 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2166 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3498. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0073 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 0.000000528 -0.000002824 -0.000001986 2 9 0.000000355 -0.000002056 -0.000000445 3 9 -0.000000233 0.000001370 0.000000289 4 8 -0.000000294 0.000001329 0.000000501 5 7 0.000000278 -0.000000998 0.000002709 6 7 0.000000224 -0.000000168 -0.000001380 7 7 -0.000000209 0.000000450 0.000003509 8 7 0.000000061 -0.000000744 0.000004746 9 7 -0.000000281 0.000002103 -0.000000607 10 6 0.000000082 0.000000121 0.000000200 11 6 0.000000106 -0.000000339 -0.000001419 12 6 0.000000156 -0.000001131 0.000001269 13 6 -0.000000041 0.000000427 0.000000159 14 6 -0.000000115 0.000000940 -0.000002537 15 6 0.000000179 -0.000001043 -0.000001438 16 6 0.000000019 -0.000000703 0.000000064 17 6 -0.000000427 0.000001850 0.000000398 18 6 0.000000167 -0.000001172 -0.000001495 19 6 0.000000084 -0.000000360 -0.000000075 20 6 -0.000000468 0.000002167 0.000000585 21 6 0.000000178 -0.000001663 0.000003728 22 6 0.000000584 -0.000002573 -0.000001899 23 6 -0.000000145 0.000001102 0.000000175 24 6 0.000000084 -0.000000471 -0.000001339 25 6 -0.000000218 0.000000275 0.000004916 26 6 0.000000307 -0.000001319 -0.000001566 27 6 -0.000000153 0.000001065 -0.000000891 28 6 0.000000197 -0.000000653 -0.000001431 29 6 -0.000000291 0.000001700 -0.000000651 30 6 -0.000000103 0.000000860 -0.000000945 31 6 -0.000000432 0.000001428 -0.000000670 32 1 0.000000252 -0.000001190 -0.000001833 33 1 0.000000203 -0.000001323 0.000001306 34 1 0.000000385 -0.000002242 0.000000947 35 1 -0.000000265 0.000001873 -0.000002240 36 1 -0.000000212 0.000001439 -0.000002529 37 1 -0.000000036 0.000000647 -0.000003682 38 1 -0.000000286 0.000001399 0.000001740 39 1 -0.000000488 0.000002703 0.000000744 40 1 0.000000228 -0.000001236 -0.000000311 41 1 -0.000000604 0.000003294 0.000000817 42 1 0.000000360 -0.000002691 0.000003450 43 1 0.000000688 -0.000003503 -0.000002039 44 1 -0.000000338 0.000001108 0.000005677 45 1 0.000000464 -0.000002447 -0.000001951 46 1 -0.000000261 0.000001667 -0.000000661 47 1 0.000000255 -0.000001300 -0.000001599 48 1 -0.000000523 0.000002833 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005677 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000047 Search for a local minimum. Step number 97 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 97 DE= 1.46D-11 DEPred=-1.17D-11 R=-1.25D+00 Trust test=-1.25D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00045 0.00252 0.00262 0.00334 0.00511 Eigenvalues --- 0.00589 0.00974 0.01296 0.01485 0.01496 Eigenvalues --- 0.01805 0.01907 0.01966 0.02057 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02175 Eigenvalues --- 0.02184 0.02191 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02468 Eigenvalues --- 0.02506 0.02706 0.02913 0.03884 0.04802 Eigenvalues --- 0.04875 0.04963 0.05315 0.05595 0.05629 Eigenvalues --- 0.05695 0.05896 0.06199 0.06713 0.07001 Eigenvalues --- 0.07489 0.08156 0.08582 0.09338 0.12376 Eigenvalues --- 0.14410 0.14936 0.15631 0.15972 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16015 Eigenvalues --- 0.16036 0.16112 0.16134 0.16961 0.17363 Eigenvalues --- 0.17936 0.18738 0.20291 0.21559 0.21987 Eigenvalues --- 0.22574 0.22719 0.23372 0.23712 0.24123 Eigenvalues --- 0.24168 0.24640 0.24782 0.24935 0.25028 Eigenvalues --- 0.25121 0.25806 0.25884 0.26269 0.26966 Eigenvalues --- 0.27487 0.28318 0.29199 0.29536 0.30936 Eigenvalues --- 0.32253 0.32877 0.33858 0.34440 0.34494 Eigenvalues --- 0.34518 0.34557 0.34833 0.35017 0.35331 Eigenvalues --- 0.35396 0.35416 0.35464 0.35478 0.35544 Eigenvalues --- 0.35582 0.35627 0.35680 0.36052 0.36071 Eigenvalues --- 0.36351 0.41328 0.42063 0.42254 0.42369 Eigenvalues --- 0.42982 0.43928 0.44950 0.45689 0.46291 Eigenvalues --- 0.46628 0.46783 0.47308 0.47518 0.47605 Eigenvalues --- 0.47804 0.48823 0.49250 0.50271 0.52133 Eigenvalues --- 0.53161 0.54279 0.55876 0.56830 0.61277 Eigenvalues --- 0.64087 0.66698 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.53507277D-12. 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=T Rises=F RFO-DIIS coefs: 0.25107 0.74893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005089 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.293633D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717548 2.571027 2 9 0 -3.569022 -1.119708 1.742112 3 9 0 -7.011746 -1.113239 -1.426515 4 8 0 -0.871376 0.273076 -1.265548 5 7 0 -2.120334 2.042578 0.712829 6 7 0 1.547398 -1.021879 0.237511 7 7 0 -1.811956 2.737056 -0.404584 8 7 0 -3.473019 3.764844 0.721331 9 7 0 8.646058 0.961543 -1.665549 10 6 0 -1.558782 -0.215586 -0.141354 11 6 0 -0.888443 -1.567464 0.262989 12 6 0 -1.430078 0.804258 1.015056 13 6 0 -3.037043 -0.461437 -0.474264 14 6 0 -0.806239 -2.524830 -0.929132 15 6 0 0.476069 -1.387613 0.873738 16 6 0 -3.968786 -0.897421 0.469181 17 6 0 -3.518172 -0.259364 -1.770197 18 6 0 2.649624 -0.972639 1.061984 19 6 0 -5.304878 -1.123493 0.181518 20 6 0 -4.850658 -0.472840 -2.110421 21 6 0 -3.111917 2.667138 1.367522 22 6 0 2.402366 -1.318563 2.368221 23 6 0 -5.723344 -0.901791 -1.122337 24 6 0 3.944637 -0.566128 0.496865 25 6 0 -2.653399 3.757821 -0.355639 26 6 0 5.123515 -0.588414 1.258153 27 6 0 4.012551 -0.142383 -0.838930 28 6 0 6.332657 -0.196538 0.708002 29 6 0 5.216855 0.251215 -1.400603 30 6 0 6.386797 0.227264 -0.628477 31 6 0 7.632070 0.631912 -1.200415 32 1 0 -1.531290 -2.011224 1.029333 33 1 0 -0.370855 1.027307 1.166620 34 1 0 -1.849759 0.411543 1.941053 35 1 0 -0.150371 -2.115421 -1.698770 36 1 0 -1.797037 -2.688986 -1.360420 37 1 0 -0.407147 -3.490113 -0.606798 38 1 0 -1.063173 1.229324 -1.327833 39 1 0 -2.812916 0.067737 -2.525794 40 1 0 -5.990690 -1.460201 0.949694 41 1 0 -5.210852 -0.312603 -3.120346 42 1 0 -3.526580 2.297216 2.294941 43 1 0 3.085493 -1.356997 3.204652 44 1 0 -2.666595 4.519262 -1.123460 45 1 0 5.103883 -0.920070 2.290987 46 1 0 3.102769 -0.125676 -1.428319 47 1 0 7.237910 -0.218646 1.305274 48 1 0 5.258037 0.578539 -2.434111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128348 4.803028 7 N 5.937855 4.750812 6.550338 2.774373 1.351300 8 N 7.162857 4.990998 6.397774 4.786302 2.189984 9 N 9.353282 12.851145 15.796477 9.550683 11.078832 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535786 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007415 10.152225 5.143441 5.873024 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196571 6.605744 25 C 7.079819 5.387876 6.623381 4.018332 2.089938 26 C 4.704442 8.722195 12.439752 6.561246 7.726114 27 C 4.975675 8.068283 11.082550 4.920096 6.692854 28 C 6.079267 9.998243 13.545094 7.484218 8.744525 29 C 6.293516 9.431210 12.304514 6.089768 7.842826 30 C 6.767552 10.322420 13.489061 7.286222 8.801463 31 C 8.192397 11.712860 14.749169 8.511263 10.037921 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418382 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902342 5.447984 3.104780 5.175962 37 H 3.818125 4.597135 7.066979 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871818 3.461617 6.134071 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188428 6.698278 44 H 8.013477 6.389355 7.120199 4.612277 3.131186 45 H 4.435789 8.692548 12.674604 7.055229 7.966001 46 H 4.905847 7.453356 10.162612 3.997414 6.047036 47 H 6.778647 10.853226 14.536700 8.521234 9.645769 48 H 7.116990 9.911703 12.426783 6.247284 8.153956 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682347 12.666007 0.000000 10 C 3.231408 2.975143 4.500261 10.384968 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578367 2.428357 3.609010 10.427795 1.547233 13 C 4.673095 3.425792 4.413725 11.829577 1.535099 14 C 3.026471 5.382755 7.028210 10.101635 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928539 2.577940 17 C 5.502029 3.708720 4.733287 12.225795 2.548383 18 C 1.377346 5.984844 7.748971 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226302 3.868046 20 C 6.837349 4.737829 5.279647 13.580011 3.844457 21 C 6.049379 2.198897 1.323978 12.262078 3.605417 22 C 2.314933 6.472790 7.941879 7.775209 4.817180 23 C 7.397790 5.390300 5.499141 14.499890 4.333218 24 C 2.453921 6.697910 8.592400 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713785 4.126992 26 C 3.744090 7.869193 9.650877 4.833085 6.837449 27 C 2.830056 6.511889 8.586885 4.834392 5.615311 28 C 4.878653 8.728032 10.575633 3.510943 7.937038 29 C 4.215341 7.521678 9.610521 3.512008 6.907450 30 C 5.072482 8.577222 10.561839 2.592093 7.972805 31 C 6.467293 9.708480 11.697494 1.163263 9.290404 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956704 2.732892 4.161228 9.451467 2.160266 34 H 4.061702 3.303249 3.920118 11.111807 2.194169 35 H 2.797756 5.289831 7.174566 9.319119 2.831703 36 H 4.064219 5.509607 6.985308 11.066964 2.767778 37 H 3.259645 6.386863 7.987359 10.143901 3.502204 38 H 3.785934 1.919979 4.054047 9.718793 1.934199 39 H 5.275932 3.553409 4.964691 11.525927 2.708999 40 H 7.584333 6.075596 5.804474 15.064487 4.730885 41 H 7.579725 5.313029 5.865502 13.991206 4.713961 42 H 6.402707 3.228132 2.152452 12.870222 4.015213 43 H 3.358864 7.332998 8.684136 7.746895 5.836768 44 H 7.093252 2.103200 2.150051 11.871283 4.960904 45 H 4.108006 8.274630 9.898257 5.633973 7.127670 46 H 2.448948 5.779081 7.937136 5.653882 4.836777 47 H 5.845274 9.672634 11.442604 3.493067 8.914848 48 H 4.844352 7.665701 9.815330 3.495149 7.235771 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570820 7.049675 5.332992 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171915 6.704342 8.343386 6.610288 4.731304 27 C 5.221573 5.827143 7.066226 5.376330 4.121957 28 C 7.363543 7.833002 9.447709 7.685375 5.978774 29 C 6.584056 7.093869 8.336235 6.648787 5.507579 30 C 7.546183 8.008599 9.450230 7.707411 6.308818 31 C 8.920647 9.330623 10.749543 9.013527 7.719387 32 H 1.094283 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186530 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359235 6.877060 8.609973 6.919102 4.862494 46 H 4.568265 5.232739 6.222559 4.613618 3.713691 47 H 8.303209 8.732959 10.430741 8.661373 6.875696 48 H 7.046907 7.528518 8.586671 6.976482 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309842 6.821781 4.537021 4.997876 22 C 6.661478 7.300766 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805588 1.470261 9.271657 9.174086 25 C 4.907325 4.345869 7.246307 5.580869 5.079931 26 C 9.131697 9.162856 2.511224 10.497468 10.528284 27 C 8.122990 7.588987 2.482009 9.424350 8.960042 28 C 10.328020 10.157965 3.780524 11.686259 11.536307 29 C 9.444123 8.757739 3.762024 10.728457 10.118444 30 C 10.474152 9.982422 4.273627 11.797284 11.356350 31 C 11.819740 11.200309 5.702438 13.128435 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624090 5.471832 5.749615 34 H 2.893107 4.123966 4.788859 4.170149 5.118785 35 H 4.556735 3.846055 4.094836 5.575693 4.996021 36 H 3.357624 3.005542 5.346652 4.139238 3.846869 37 H 4.534871 4.633543 4.297251 5.496372 5.577599 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802242 7.096311 4.396607 5.369694 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794192 4.896807 7.949801 6.364290 5.537626 45 H 9.253800 9.553512 2.745286 10.622313 10.893360 46 H 7.362267 6.631109 2.669138 8.618337 7.990167 47 H 11.258322 11.187202 4.656185 12.625494 12.564436 48 H 9.784775 8.841081 4.629541 11.014246 10.168377 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075056 8.853522 0.000000 24 C 7.810698 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632439 7.934568 0.000000 26 C 8.856236 3.028204 11.109423 1.403498 9.053975 27 C 7.969936 3.776495 9.769578 1.403040 7.738220 28 C 9.891188 4.411627 12.214527 2.425657 9.875094 29 C 9.103167 4.958789 11.004308 2.426309 8.679236 30 C 10.008125 5.219719 12.172681 2.803571 9.708987 31 C 11.232529 6.624901 13.443415 4.232401 10.783127 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648771 3.870786 34 H 2.647582 4.610456 5.110172 6.051160 4.137415 35 H 6.406698 4.867429 5.732644 4.897980 6.524119 36 H 6.152937 5.780641 4.320490 6.397097 6.580597 37 H 7.008956 4.632465 5.935245 5.357778 7.592185 38 H 3.678261 5.671200 5.128457 5.624174 3.141222 39 H 4.690862 7.285079 3.373465 7.429857 4.283892 40 H 5.049440 8.513265 2.162547 9.985747 6.330021 41 H 5.781465 9.439143 2.145188 9.847410 5.545495 42 H 1.081154 6.944900 5.170804 8.200664 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483302 6.223466 8.496766 1.081442 45 H 9.012226 2.731841 11.352531 2.165179 9.437304 46 H 7.364704 4.040701 8.865452 2.146876 7.026070 47 H 10.744792 5.071702 13.204320 3.408799 10.789296 48 H 9.427131 5.900529 11.158085 3.409678 8.776030 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809051 6.141428 8.077004 7.520683 8.393763 33 H 5.727742 4.960308 6.829729 6.198020 7.037635 34 H 7.077627 6.511667 8.297114 7.818529 8.630023 35 H 6.236105 4.686376 7.176650 5.873413 7.026255 36 H 7.691772 6.364624 8.751148 7.605332 8.718680 37 H 6.518138 5.549316 7.615858 6.801254 7.744484 38 H 6.947417 5.280490 7.802308 6.356158 7.549522 39 H 8.816786 7.033964 9.704060 8.110298 9.394678 40 H 11.152610 10.246983 12.390325 11.578511 12.591281 41 H 11.227042 9.502894 12.162332 10.583595 11.874609 42 H 9.177468 8.521225 10.292800 9.710346 10.540688 43 H 2.921149 4.322648 4.257230 5.323291 5.301073 44 H 9.614897 8.150024 10.323738 8.968937 10.031459 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354998 3.255476 0.000000 34 H 9.991118 2.608151 1.779345 0.000000 35 H 8.268166 3.059467 4.258616 4.745711 0.000000 36 H 9.998100 2.498180 4.714951 4.529435 1.776222 37 H 9.053865 2.475426 4.853186 4.878072 1.774293 38 H 8.716672 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313185 4.529719 4.582422 3.541087 40 H 13.949175 4.494020 6.149578 4.651186 6.446162 41 H 13.019942 5.800373 6.602955 6.118749 5.556933 42 H 11.811275 4.913817 3.583905 2.548084 6.842506 43 H 6.635641 5.145358 4.667421 5.392692 5.923645 44 H 11.008175 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841631 5.918550 7.088637 6.704790 46 H 4.597874 5.574033 4.486551 6.014050 3.822976 47 H 2.675311 8.954795 7.711350 9.131652 8.198092 48 H 2.675983 8.049676 6.697095 8.348096 6.086791 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943002 6.141593 6.058144 4.950946 0.000000 41 H 4.516489 6.284113 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359046 4.690386 43 H 6.815657 5.592483 6.666626 8.346203 9.352678 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005282 6.736003 7.466481 9.319487 11.188403 46 H 5.530213 4.930907 4.381916 6.019733 9.493519 47 H 9.738520 8.532609 8.828241 10.760027 13.291492 48 H 7.848796 7.210223 6.450199 8.087621 11.922268 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814440 4.166836 9.292443 0.000000 45 H 11.663846 9.210636 2.258227 10.080928 0.000000 46 H 8.486117 7.980058 4.793837 7.413093 4.297530 47 H 13.212366 11.098794 4.705959 11.244810 2.453100 48 H 10.529136 10.123600 6.345226 8.946894 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684245834 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2528 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2820 2628. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 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 0.000000563 -0.000002867 -0.000001894 2 9 0.000000397 -0.000002059 -0.000000377 3 9 -0.000000218 0.000001377 0.000000286 4 8 -0.000000244 0.000001338 0.000000571 5 7 0.000000022 -0.000000853 0.000002857 6 7 0.000000145 -0.000000236 -0.000001352 7 7 -0.000000089 0.000000432 0.000003363 8 7 0.000000072 -0.000001028 0.000005057 9 7 -0.000000360 0.000002048 -0.000000578 10 6 -0.000000009 0.000000100 0.000000141 11 6 0.000000071 -0.000000352 -0.000001512 12 6 0.000000201 -0.000001241 0.000001273 13 6 -0.000000035 0.000000439 0.000000210 14 6 -0.000000115 0.000000987 -0.000002549 15 6 0.000000276 -0.000000962 -0.000001540 16 6 0.000000071 -0.000000660 -0.000000092 17 6 -0.000000386 0.000001849 0.000000464 18 6 0.000000188 -0.000001127 -0.000001547 19 6 0.000000038 -0.000000367 -0.000000111 20 6 -0.000000417 0.000002181 0.000000574 21 6 0.000000119 -0.000001520 0.000003694 22 6 0.000000516 -0.000002585 -0.000001859 23 6 -0.000000203 0.000001067 0.000000251 24 6 0.000000134 -0.000000473 -0.000001294 25 6 -0.000000160 0.000000286 0.000004802 26 6 0.000000237 -0.000001279 -0.000001583 27 6 -0.000000184 0.000000996 -0.000000860 28 6 0.000000134 -0.000000635 -0.000001378 29 6 -0.000000276 0.000001659 -0.000000684 30 6 -0.000000109 0.000000854 -0.000000957 31 6 -0.000000258 0.000001514 -0.000000737 32 1 0.000000242 -0.000001213 -0.000001800 33 1 0.000000238 -0.000001324 0.000001312 34 1 0.000000371 -0.000002236 0.000000948 35 1 -0.000000286 0.000001859 -0.000002207 36 1 -0.000000204 0.000001439 -0.000002518 37 1 -0.000000027 0.000000640 -0.000003683 38 1 -0.000000312 0.000001431 0.000001693 39 1 -0.000000504 0.000002704 0.000000741 40 1 0.000000241 -0.000001235 -0.000000315 41 1 -0.000000614 0.000003298 0.000000809 42 1 0.000000422 -0.000002658 0.000003326 43 1 0.000000673 -0.000003495 -0.000002038 44 1 -0.000000341 0.000001149 0.000005643 45 1 0.000000488 -0.000002416 -0.000001960 46 1 -0.000000280 0.000001636 -0.000000666 47 1 0.000000278 -0.000001271 -0.000001596 48 1 -0.000000505 0.000002810 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000022 Search for a local minimum. Step number 98 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 98 DE= 1.23D-11 DEPred=-4.29D-11 R=-2.86D-01 Trust test=-2.86D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00199 0.00263 0.00330 0.00513 Eigenvalues --- 0.00593 0.00974 0.01298 0.01481 0.01498 Eigenvalues --- 0.01804 0.01927 0.01967 0.02057 0.02069 Eigenvalues --- 0.02125 0.02133 0.02159 0.02166 0.02174 Eigenvalues --- 0.02185 0.02192 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02474 Eigenvalues --- 0.02507 0.02705 0.02916 0.03885 0.04790 Eigenvalues --- 0.04897 0.04966 0.05316 0.05596 0.05642 Eigenvalues --- 0.05696 0.05894 0.06194 0.06721 0.06982 Eigenvalues --- 0.07503 0.08196 0.08603 0.09342 0.12425 Eigenvalues --- 0.14552 0.15194 0.15665 0.15971 0.16000 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16015 Eigenvalues --- 0.16036 0.16112 0.16136 0.16943 0.17366 Eigenvalues --- 0.18047 0.18788 0.20009 0.21962 0.22016 Eigenvalues --- 0.22679 0.22772 0.23379 0.23816 0.24142 Eigenvalues --- 0.24193 0.24646 0.24785 0.24935 0.25025 Eigenvalues --- 0.25128 0.25807 0.25881 0.26324 0.26985 Eigenvalues --- 0.27457 0.28402 0.29085 0.29535 0.31021 Eigenvalues --- 0.32344 0.32877 0.33772 0.34440 0.34491 Eigenvalues --- 0.34525 0.34555 0.34822 0.34993 0.35344 Eigenvalues --- 0.35397 0.35415 0.35465 0.35483 0.35549 Eigenvalues --- 0.35584 0.35631 0.35702 0.36039 0.36064 Eigenvalues --- 0.36332 0.41333 0.42064 0.42349 0.42500 Eigenvalues --- 0.42995 0.44040 0.44992 0.45728 0.46298 Eigenvalues --- 0.46633 0.46910 0.47312 0.47497 0.47607 Eigenvalues --- 0.47821 0.48836 0.49366 0.50340 0.52247 Eigenvalues --- 0.53198 0.54447 0.55943 0.56884 0.61206 Eigenvalues --- 0.64084 0.66619 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-7.36930119D-13. 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=T Rises=F RFO-DIIS coefs: 0.73193 0.26807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 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3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 -0.00000 0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13732 D102 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01055 D103 0.00372 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 -0.00000 -0.00000 -0.00000 -0.00000 -3.13159 D105 3.13809 0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00296 0.00000 0.00000 0.00000 0.00000 -0.00296 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13348 -0.00000 0.00000 0.00000 0.00000 3.13348 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.870523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717550 2.571024 2 9 0 -3.569021 -1.119711 1.742111 3 9 0 -7.011746 -1.113236 -1.426515 4 8 0 -0.871377 0.273079 -1.265548 5 7 0 -2.120335 2.042577 0.712834 6 7 0 1.547399 -1.021879 0.237509 7 7 0 -1.811957 2.737058 -0.404578 8 7 0 -3.473021 3.764842 0.721341 9 7 0 8.646061 0.961537 -1.665550 10 6 0 -1.558782 -0.215585 -0.141355 11 6 0 -0.888443 -1.567464 0.262985 12 6 0 -1.430078 0.804257 1.015058 13 6 0 -3.037044 -0.461435 -0.474264 14 6 0 -0.806239 -2.524827 -0.929139 15 6 0 0.476070 -1.387614 0.873735 16 6 0 -3.968786 -0.897421 0.469180 17 6 0 -3.518173 -0.259360 -1.770197 18 6 0 2.649624 -0.972639 1.061983 19 6 0 -5.304878 -1.123493 0.181517 20 6 0 -4.850659 -0.472835 -2.110421 21 6 0 -3.111918 2.667134 1.367529 22 6 0 2.402366 -1.318565 2.368219 23 6 0 -5.723344 -0.901789 -1.122337 24 6 0 3.944637 -0.566128 0.496865 25 6 0 -2.653401 3.757822 -0.355630 26 6 0 5.123510 -0.588390 1.258160 27 6 0 4.012556 -0.142408 -0.838938 28 6 0 6.332653 -0.196516 0.708009 29 6 0 5.216861 0.251189 -1.400611 30 6 0 6.386799 0.227261 -0.628477 31 6 0 7.632072 0.631907 -1.200416 32 1 0 -1.531290 -2.011225 1.029327 33 1 0 -0.370855 1.027305 1.166622 34 1 0 -1.849758 0.411539 1.941054 35 1 0 -0.150370 -2.115416 -1.698775 36 1 0 -1.797036 -2.688982 -1.360427 37 1 0 -0.407146 -3.490111 -0.606806 38 1 0 -1.063174 1.229328 -1.327831 39 1 0 -2.812917 0.067743 -2.525793 40 1 0 -5.990690 -1.460204 0.949692 41 1 0 -5.210854 -0.312596 -3.120345 42 1 0 -3.526579 2.297210 2.294948 43 1 0 3.085492 -1.357002 3.204650 44 1 0 -2.666599 4.519265 -1.123449 45 1 0 5.103875 -0.920025 2.291001 46 1 0 3.102778 -0.125718 -1.428333 47 1 0 7.237902 -0.218606 1.305287 48 1 0 5.258047 0.578494 -2.434125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437674 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081987 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128350 4.803029 7 N 5.937853 4.750811 6.550337 2.774374 1.351300 8 N 7.162855 4.990997 6.397774 4.786302 2.189984 9 N 9.353282 12.851146 15.796479 9.550685 11.078837 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678384 2.967379 6.386946 2.407376 1.449562 13 C 5.018813 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024904 4.305045 16 C 5.229846 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400757 5.653843 19 C 6.535785 2.334238 2.345053 4.868300 4.521903 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965179 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007413 10.152225 5.143441 5.873022 23 C 7.496821 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636239 11.137372 5.196572 6.605745 25 C 7.079817 5.387875 6.623380 4.018332 2.089938 26 C 4.704442 8.722191 12.439751 6.561243 7.726103 27 C 4.975675 8.068287 11.082554 4.920104 6.692870 28 C 6.079267 9.998240 13.545094 7.484216 8.744516 29 C 6.293517 9.431213 12.304518 6.089775 7.842841 30 C 6.767553 10.322420 13.489062 7.286224 8.801466 31 C 8.192397 11.712860 14.749171 8.511265 10.037925 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418379 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951595 6.939523 2.532281 5.194759 36 H 4.783737 3.902343 5.447985 3.104779 5.175962 37 H 3.818127 4.597136 7.066979 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323782 3.855949 40 H 6.937093 2.570670 2.609464 5.841141 5.225440 41 H 8.360010 5.195241 2.598711 4.755455 5.458151 42 H 5.871815 3.461616 6.134070 4.881018 2.132005 43 H 2.447237 6.817468 11.111315 6.188428 6.698276 44 H 8.013475 6.389354 7.120198 4.612278 3.131186 45 H 4.435789 8.692541 12.674602 7.055223 7.965979 46 H 4.905848 7.453364 10.162617 3.997429 6.047065 47 H 6.778647 10.853221 14.536698 8.521230 9.645753 48 H 7.116991 9.911709 12.426788 6.247294 8.153981 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682353 12.666014 0.000000 10 C 3.231409 2.975144 4.500261 10.384970 0.000000 11 C 2.496325 4.452799 5.943368 10.050963 1.562185 12 C 3.578368 2.428357 3.609010 10.427798 1.547233 13 C 4.673096 3.425792 4.413725 11.829579 1.535099 14 C 3.026471 5.382756 7.028210 10.101633 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315646 4.695324 12.928540 2.577940 17 C 5.502030 3.708720 4.733287 12.225798 2.548383 18 C 1.377346 5.984844 7.748971 6.865692 4.442053 19 C 6.853258 5.239070 5.248136 14.226303 3.868046 20 C 6.837350 4.737828 5.279647 13.580014 3.844457 21 C 6.049380 2.198897 1.323978 12.262084 3.605417 22 C 2.314933 6.472789 7.941877 7.775210 4.817179 23 C 7.397790 5.390299 5.499140 14.499892 4.333218 24 C 2.453921 6.697911 8.592401 5.395663 5.551381 25 C 6.390937 1.323776 1.353400 11.713793 4.126992 26 C 3.744091 7.869181 9.650863 4.833085 6.837445 27 C 2.830055 6.511908 8.586905 4.834392 5.615317 28 C 4.878653 8.728023 10.575622 3.510943 7.937035 29 C 4.215340 7.521696 9.610540 3.512008 6.907455 30 C 5.072482 8.577226 10.561843 2.592093 7.972807 31 C 6.467293 9.708486 11.697500 1.163263 9.290406 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161228 9.451470 2.160266 34 H 4.061702 3.303249 3.920118 11.111809 2.194169 35 H 2.797756 5.289832 7.174567 9.319117 2.831703 36 H 4.064219 5.509607 6.985308 11.066963 2.767778 37 H 3.259645 6.386863 7.987359 10.143898 3.502204 38 H 3.785936 1.919979 4.054047 9.718797 1.934198 39 H 5.275933 3.553409 4.964691 11.525930 2.708999 40 H 7.584333 6.075595 5.804473 15.064488 4.730885 41 H 7.579726 5.313029 5.865502 13.991209 4.713961 42 H 6.402707 3.228132 2.152452 12.870227 4.015213 43 H 3.358863 7.332998 8.684135 7.746896 5.836768 44 H 7.093254 2.103200 2.150051 11.871292 4.960904 45 H 4.108008 8.274608 9.898230 5.633973 7.127663 46 H 2.448946 5.779116 7.937171 5.653882 4.836789 47 H 5.845274 9.672618 11.442584 3.493067 8.914844 48 H 4.844351 7.665730 9.815362 3.495149 7.235780 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450116 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585307 6.196899 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570820 7.049675 5.332992 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171916 6.704333 8.343384 6.610294 4.731305 27 C 5.221572 5.827155 7.066231 5.376322 4.121956 28 C 7.363543 7.832995 9.447707 7.685379 5.978775 29 C 6.584055 7.093880 8.336239 6.648780 5.507579 30 C 7.546183 8.008601 9.450232 7.707410 6.308817 31 C 8.920647 9.330626 10.749545 9.013525 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623075 43 H 4.948721 5.464039 7.198742 5.796343 3.499026 44 H 6.490940 4.461331 5.036471 7.288204 6.982573 45 H 6.359237 6.877042 8.609968 6.919113 4.862496 46 H 4.568263 5.232761 6.222568 4.613602 3.713690 47 H 8.303210 8.732947 10.430737 8.661381 6.875696 48 H 7.046906 7.528535 8.586678 6.976471 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824349 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309842 6.821780 4.537020 4.997876 22 C 6.661477 7.300766 1.373701 8.013820 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805589 1.470261 9.271657 9.174087 25 C 4.907325 4.345869 7.246307 5.580868 5.079930 26 C 9.131694 9.162855 2.511224 10.497465 10.528283 27 C 8.122994 7.588992 2.482009 9.424353 8.960046 28 C 10.328018 10.157964 3.780524 11.686257 11.536306 29 C 9.444127 8.757743 3.762024 10.728461 10.118448 30 C 10.474153 9.982424 4.273627 11.797285 11.356352 31 C 11.819741 11.200311 5.702438 13.128436 12.564518 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624089 5.471832 5.749615 34 H 2.893107 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846056 4.094837 5.575694 4.996022 36 H 3.357625 3.005543 5.346652 4.139239 3.846869 37 H 4.534872 4.633543 4.297251 5.496372 5.577599 38 H 4.024287 2.904978 4.934039 5.079956 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706028 4.802242 7.096310 4.396606 5.369694 43 H 7.580029 8.340402 2.220076 8.921444 9.592404 44 H 5.794191 4.896807 7.949802 6.364289 5.537626 45 H 9.253794 9.553508 2.745287 10.622309 10.893357 46 H 7.362275 6.631117 2.669138 8.618343 7.990174 47 H 11.258318 11.187199 4.656185 12.625491 12.564434 48 H 9.784782 8.841088 4.629541 11.014251 10.168383 21 22 23 24 25 21 C 0.000000 22 C 6.877100 0.000000 23 C 5.075056 8.853522 0.000000 24 C 7.810699 2.539042 9.808382 0.000000 25 C 2.090242 7.664844 5.632438 7.934570 0.000000 26 C 8.856223 3.028204 11.109421 1.403498 9.053962 27 C 7.969954 3.776496 9.769582 1.403040 7.738241 28 C 9.891177 4.411627 12.214526 2.425657 9.875084 29 C 9.103184 4.958790 11.004312 2.426309 8.679256 30 C 10.008129 5.219720 12.172683 2.803571 9.708992 31 C 11.232533 6.624902 13.443417 4.232401 10.783133 32 H 4.949729 4.212606 4.840850 5.688374 6.038141 33 H 3.200442 3.825924 6.132689 4.648772 3.870786 34 H 2.647582 4.610454 5.110172 6.051159 4.137416 35 H 6.406698 4.867430 5.732645 4.897980 6.524119 36 H 6.152937 5.780642 4.320491 6.397098 6.580597 37 H 7.008956 4.632466 5.935246 5.357778 7.592185 38 H 3.678261 5.671200 5.128457 5.624176 3.141222 39 H 4.690863 7.285079 3.373465 7.429859 4.283893 40 H 5.049439 8.513264 2.162547 9.985747 6.330019 41 H 5.781465 9.439143 2.145188 9.847411 5.545495 42 H 1.081154 6.944897 5.170803 8.200664 3.149823 43 H 7.614235 1.080627 9.824746 2.948850 8.471830 44 H 3.135867 8.483301 6.223465 8.496769 1.081442 45 H 9.012201 2.731840 11.352528 2.165179 9.437279 46 H 7.364734 4.040702 8.865458 2.146876 7.026106 47 H 10.744773 5.071701 13.204318 3.408799 10.789278 48 H 9.427158 5.900530 11.158090 3.409678 8.776063 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809052 6.141427 8.077005 7.520682 8.393763 33 H 5.727731 4.960322 6.829721 6.198033 7.037637 34 H 7.077618 6.511677 8.297107 7.818538 8.630024 35 H 6.236112 4.686367 7.176655 5.873405 7.026254 36 H 7.691778 6.364617 8.751152 7.605325 8.718679 37 H 6.518147 5.549304 7.615865 6.801243 7.744482 38 H 6.947411 5.280503 7.802303 6.356170 7.549525 39 H 8.816785 7.033970 9.704059 8.110303 9.394681 40 H 11.152608 10.246986 12.390323 11.578514 12.591282 41 H 11.227041 9.502898 12.162332 10.583599 11.874611 42 H 9.177455 8.521241 10.292790 9.710361 10.540691 43 H 2.921148 4.322649 4.257229 5.323293 5.301074 44 H 9.614884 8.150046 10.323728 8.968959 10.031465 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355001 3.255477 0.000000 34 H 9.991120 2.608151 1.779345 0.000000 35 H 8.268164 3.059467 4.258616 4.745711 0.000000 36 H 9.998099 2.498180 4.714951 4.529435 1.776222 37 H 9.053863 2.475426 4.853186 4.878072 1.774293 38 H 8.716676 4.034416 2.596616 3.460217 3.486850 39 H 10.543846 4.313185 4.529720 4.582422 3.541088 40 H 13.949176 4.494020 6.149578 4.651186 6.446163 41 H 13.019944 5.800372 6.602955 6.118750 5.556934 42 H 11.811278 4.913817 3.583905 2.548084 6.842506 43 H 6.635643 5.145358 4.667420 5.392689 5.923645 44 H 11.008183 6.969266 4.765359 5.189587 7.119087 45 H 4.581513 6.841633 5.918529 7.088620 6.704802 46 H 4.597874 5.574030 4.486577 6.014068 3.822958 47 H 2.675311 8.954796 7.711336 9.131640 8.198100 48 H 2.675983 8.049673 6.697115 8.348111 6.086778 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058143 4.950946 0.000000 41 H 4.516489 6.284114 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359047 4.690385 43 H 6.815657 5.592484 6.666627 8.346203 9.352676 44 H 7.264373 8.337994 3.665573 4.669478 7.148534 45 H 8.005293 6.736022 7.466469 9.319484 11.188399 46 H 5.530199 4.930883 4.381941 6.019742 9.493524 47 H 9.738527 8.532621 8.828233 10.760025 13.291489 48 H 7.848785 7.210205 6.450218 8.087628 11.922273 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609225 0.000000 44 H 5.814440 4.166836 9.292443 0.000000 45 H 11.663844 9.210611 2.258224 10.080902 0.000000 46 H 8.486124 7.980086 4.793839 7.413132 4.297530 47 H 13.212365 11.098776 4.705958 11.244791 2.453099 48 H 10.529142 10.123625 6.345228 8.946930 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683535933 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2269 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2887 1264. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 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 0.000000563 -0.000002852 -0.000001972 2 9 0.000000383 -0.000002047 -0.000000430 3 9 -0.000000257 0.000001371 0.000000277 4 8 -0.000000268 0.000001365 0.000000580 5 7 0.000000131 -0.000000883 0.000002753 6 7 0.000000081 -0.000000242 -0.000001325 7 7 -0.000000191 0.000000377 0.000003541 8 7 0.000000024 -0.000000869 0.000004957 9 7 -0.000000396 0.000002045 -0.000000561 10 6 -0.000000013 0.000000093 0.000000189 11 6 0.000000100 -0.000000343 -0.000001459 12 6 0.000000180 -0.000001175 0.000001282 13 6 -0.000000075 0.000000418 0.000000198 14 6 -0.000000116 0.000000988 -0.000002538 15 6 0.000000187 -0.000000986 -0.000001540 16 6 0.000000117 -0.000000656 -0.000000088 17 6 -0.000000356 0.000001846 0.000000510 18 6 0.000000261 -0.000001137 -0.000001518 19 6 0.000000065 -0.000000363 -0.000000087 20 6 -0.000000415 0.000002183 0.000000558 21 6 0.000000223 -0.000001644 0.000003684 22 6 0.000000527 -0.000002575 -0.000001858 23 6 -0.000000195 0.000001069 0.000000247 24 6 0.000000116 -0.000000469 -0.000001326 25 6 -0.000000140 0.000000265 0.000004791 26 6 0.000000224 -0.000001297 -0.000001598 27 6 -0.000000185 0.000001003 -0.000000819 28 6 0.000000140 -0.000000690 -0.000001278 29 6 -0.000000405 0.000001679 -0.000000731 30 6 -0.000000201 0.000000824 -0.000000904 31 6 -0.000000032 0.000001582 -0.000000840 32 1 0.000000265 -0.000001207 -0.000001822 33 1 0.000000202 -0.000001328 0.000001313 34 1 0.000000381 -0.000002225 0.000000926 35 1 -0.000000284 0.000001855 -0.000002219 36 1 -0.000000201 0.000001438 -0.000002522 37 1 -0.000000027 0.000000637 -0.000003691 38 1 -0.000000290 0.000001423 0.000001662 39 1 -0.000000505 0.000002700 0.000000744 40 1 0.000000233 -0.000001236 -0.000000312 41 1 -0.000000616 0.000003296 0.000000802 42 1 0.000000393 -0.000002669 0.000003375 43 1 0.000000680 -0.000003495 -0.000002031 44 1 -0.000000351 0.000001158 0.000005647 45 1 0.000000501 -0.000002444 -0.000001964 46 1 -0.000000273 0.000001664 -0.000000663 47 1 0.000000302 -0.000001292 -0.000001609 48 1 -0.000000490 0.000002845 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000029 Search for a local minimum. Step number 99 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 99 DE= 3.18D-12 DEPred=-4.87D-12 R=-6.54D-01 Trust test=-6.54D-01 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00241 0.00268 0.00335 0.00508 Eigenvalues --- 0.00589 0.00975 0.01304 0.01485 0.01495 Eigenvalues --- 0.01804 0.01909 0.01966 0.02057 0.02068 Eigenvalues --- 0.02125 0.02132 0.02160 0.02163 0.02175 Eigenvalues --- 0.02184 0.02191 0.02203 0.02210 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02468 Eigenvalues --- 0.02506 0.02707 0.02912 0.03881 0.04801 Eigenvalues --- 0.04872 0.04965 0.05316 0.05596 0.05634 Eigenvalues --- 0.05696 0.05897 0.06198 0.06714 0.06996 Eigenvalues --- 0.07482 0.08146 0.08594 0.09340 0.12365 Eigenvalues --- 0.14494 0.14912 0.15652 0.15972 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16016 Eigenvalues --- 0.16036 0.16111 0.16134 0.16964 0.17357 Eigenvalues --- 0.17945 0.18750 0.20288 0.21675 0.21987 Eigenvalues --- 0.22587 0.22718 0.23378 0.23708 0.24148 Eigenvalues --- 0.24164 0.24644 0.24793 0.24940 0.25030 Eigenvalues --- 0.25118 0.25806 0.25885 0.26293 0.26974 Eigenvalues --- 0.27500 0.28339 0.29205 0.29536 0.30917 Eigenvalues --- 0.32271 0.32894 0.33923 0.34439 0.34489 Eigenvalues --- 0.34524 0.34556 0.34833 0.35004 0.35317 Eigenvalues --- 0.35397 0.35417 0.35466 0.35481 0.35544 Eigenvalues --- 0.35582 0.35628 0.35692 0.36052 0.36074 Eigenvalues --- 0.36372 0.41324 0.42005 0.42305 0.42379 Eigenvalues --- 0.42972 0.43965 0.44975 0.45695 0.46300 Eigenvalues --- 0.46651 0.46901 0.47317 0.47512 0.47622 Eigenvalues --- 0.47804 0.48823 0.49311 0.50324 0.52112 Eigenvalues --- 0.53163 0.54339 0.55875 0.56846 0.61267 Eigenvalues --- 0.64104 0.66720 1.26293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.77775037D-12. 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=T Rises=F RFO-DIIS coefs: 0.35580 0.64420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A38 2.19264 0.00000 -0.00000 0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 0.00000 -0.00000 2.08304 A40 2.04166 0.00000 -0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 -0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 0.00000 -0.00000 1.92305 A58 2.10625 0.00000 0.00000 -0.00000 0.00000 2.10625 A59 2.25387 0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 -0.00000 0.00000 -0.00000 2.10988 A70 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 0.00000 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 0.00000 2.09157 A82 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00667 D2 3.12056 -0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00414 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13423 0.00000 -0.00000 0.00000 -0.00000 3.13423 D5 -2.80053 -0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.587972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717547 2.571026 2 9 0 -3.569021 -1.119709 1.742112 3 9 0 -7.011746 -1.113239 -1.426514 4 8 0 -0.871377 0.273078 -1.265548 5 7 0 -2.120335 2.042577 0.712831 6 7 0 1.547398 -1.021879 0.237510 7 7 0 -1.811958 2.737057 -0.404582 8 7 0 -3.473021 3.764843 0.721335 9 7 0 8.646060 0.961539 -1.665549 10 6 0 -1.558782 -0.215585 -0.141355 11 6 0 -0.888443 -1.567463 0.262987 12 6 0 -1.430078 0.804258 1.015056 13 6 0 -3.037043 -0.461436 -0.474264 14 6 0 -0.806239 -2.524828 -0.929135 15 6 0 0.476070 -1.387613 0.873737 16 6 0 -3.968786 -0.897421 0.469181 17 6 0 -3.518173 -0.259363 -1.770198 18 6 0 2.649624 -0.972638 1.061983 19 6 0 -5.304878 -1.123493 0.181518 20 6 0 -4.850658 -0.472839 -2.110421 21 6 0 -3.111918 2.667136 1.367525 22 6 0 2.402366 -1.318563 2.368220 23 6 0 -5.723344 -0.901791 -1.122337 24 6 0 3.944637 -0.566128 0.496865 25 6 0 -2.653402 3.757821 -0.355635 26 6 0 5.123513 -0.588405 1.258156 27 6 0 4.012553 -0.142393 -0.838933 28 6 0 6.332656 -0.196531 0.708005 29 6 0 5.216858 0.251204 -1.400606 30 6 0 6.386798 0.227261 -0.628477 31 6 0 7.632071 0.631908 -1.200415 32 1 0 -1.531290 -2.011224 1.029330 33 1 0 -0.370855 1.027307 1.166620 34 1 0 -1.849758 0.411541 1.941053 35 1 0 -0.150370 -2.115419 -1.698772 36 1 0 -1.797036 -2.688984 -1.360424 37 1 0 -0.407146 -3.490112 -0.606802 38 1 0 -1.063174 1.229326 -1.327833 39 1 0 -2.812917 0.067739 -2.525794 40 1 0 -5.990690 -1.460202 0.949694 41 1 0 -5.210853 -0.312601 -3.120346 42 1 0 -3.526579 2.297213 2.294945 43 1 0 3.085492 -1.356997 3.204652 44 1 0 -2.666599 4.519263 -1.123455 45 1 0 5.103880 -0.920053 2.290993 46 1 0 3.102773 -0.125692 -1.428325 47 1 0 7.237907 -0.218632 1.305279 48 1 0 5.258042 0.578521 -2.434116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081987 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128349 4.803029 7 N 5.937854 4.750811 6.550337 2.774374 1.351300 8 N 7.162855 4.990996 6.397774 4.786302 2.189984 9 N 9.353282 12.851146 15.796479 9.550685 11.078836 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678384 2.967379 6.386946 2.407376 1.449562 13 C 5.018813 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091807 6.383439 2.818811 5.028329 15 C 1.750525 4.145914 7.837973 3.024904 4.305045 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400757 5.653843 19 C 6.535785 2.334238 2.345053 4.868300 4.521903 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965179 3.832682 6.107909 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143441 5.873023 23 C 7.496822 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636240 11.137372 5.196572 6.605745 25 C 7.079817 5.387875 6.623381 4.018332 2.089938 26 C 4.704442 8.722193 12.439751 6.561245 7.726111 27 C 4.975675 8.068284 11.082552 4.920100 6.692861 28 C 6.079267 9.998242 13.545094 7.484218 8.744523 29 C 6.293516 9.431211 12.304516 6.089771 7.842833 30 C 6.767553 10.322420 13.489062 7.286224 8.801466 31 C 8.192397 11.712860 14.749171 8.511265 10.037925 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418379 2.310880 6.349140 3.355398 2.059616 35 H 4.381666 4.951595 6.939522 2.532281 5.194759 36 H 4.783737 3.902343 5.447985 3.104779 5.175961 37 H 3.818127 4.597136 7.066979 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437884 39 H 6.469518 4.494079 4.498143 2.323782 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225439 41 H 8.360010 5.195241 2.598711 4.755455 5.458151 42 H 5.871815 3.461616 6.134071 4.881018 2.132005 43 H 2.447238 6.817468 11.111315 6.188428 6.698276 44 H 8.013476 6.389354 7.120198 4.612278 3.131186 45 H 4.435789 8.692545 12.674603 7.055227 7.965993 46 H 4.905848 7.453359 10.162614 3.997421 6.047048 47 H 6.778647 10.853224 14.536699 8.521233 9.645764 48 H 7.116991 9.911705 12.426786 6.247289 8.153967 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682352 12.666013 0.000000 10 C 3.231409 2.975143 4.500261 10.384970 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578368 2.428357 3.609010 10.427797 1.547233 13 C 4.673096 3.425791 4.413725 11.829579 1.535099 14 C 3.026471 5.382756 7.028211 10.101634 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315645 4.695324 12.928540 2.577940 17 C 5.502030 3.708720 4.733287 12.225797 2.548383 18 C 1.377346 5.984845 7.748972 6.865692 4.442053 19 C 6.853258 5.239070 5.248136 14.226303 3.868046 20 C 6.837350 4.737828 5.279647 13.580014 3.844457 21 C 6.049380 2.198897 1.323978 12.262082 3.605417 22 C 2.314933 6.472790 7.941877 7.775210 4.817179 23 C 7.397790 5.390299 5.499141 14.499892 4.333218 24 C 2.453921 6.697912 8.592401 5.395663 5.551381 25 C 6.390937 1.323776 1.353400 11.713792 4.126992 26 C 3.744090 7.869190 9.650873 4.833086 6.837448 27 C 2.830056 6.511898 8.586894 4.834392 5.615314 28 C 4.878653 8.728030 10.575631 3.510944 7.937037 29 C 4.215341 7.521687 9.610530 3.512008 6.907452 30 C 5.072482 8.577226 10.561843 2.592093 7.972807 31 C 6.467293 9.708485 11.697499 1.163263 9.290406 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161228 9.451469 2.160266 34 H 4.061702 3.303249 3.920118 11.111808 2.194169 35 H 2.797756 5.289832 7.174567 9.319118 2.831703 36 H 4.064219 5.509607 6.985308 11.066964 2.767778 37 H 3.259645 6.386863 7.987359 10.143899 3.502204 38 H 3.785936 1.919979 4.054047 9.718796 1.934198 39 H 5.275933 3.553409 4.964692 11.525930 2.708999 40 H 7.584333 6.075595 5.804473 15.064488 4.730885 41 H 7.579725 5.313029 5.865503 13.991209 4.713961 42 H 6.402707 3.228132 2.152452 12.870225 4.015213 43 H 3.358863 7.332998 8.684135 7.746895 5.836768 44 H 7.093254 2.103200 2.150051 11.871290 4.960904 45 H 4.108007 8.274623 9.898247 5.633973 7.127668 46 H 2.448948 5.779096 7.937151 5.653882 4.836782 47 H 5.845274 9.672630 11.442598 3.493067 8.914847 48 H 4.844351 7.665715 9.815344 3.495149 7.235775 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585307 6.196899 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570821 7.049675 5.332992 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171915 6.704339 8.343386 6.610290 4.731305 27 C 5.221573 5.827148 7.066229 5.376327 4.121957 28 C 7.363543 7.833000 9.447709 7.685376 5.978775 29 C 6.584056 7.093874 8.336237 6.648784 5.507579 30 C 7.546183 8.008600 9.450232 7.707410 6.308817 31 C 8.920647 9.330625 10.749545 9.013526 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623075 43 H 4.948721 5.464039 7.198742 5.796343 3.499026 44 H 6.490940 4.461332 5.036471 7.288204 6.982573 45 H 6.359236 6.877053 8.609971 6.919106 4.862495 46 H 4.568265 5.232748 6.222563 4.613612 3.713691 47 H 8.303210 8.732955 10.430740 8.661376 6.875696 48 H 7.046907 7.528525 8.586674 6.976478 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824349 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309842 6.821780 4.537021 4.997876 22 C 6.661478 7.300766 1.373701 8.013821 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805589 1.470261 9.271657 9.174087 25 C 4.907324 4.345869 7.246308 5.580868 5.079930 26 C 9.131696 9.162856 2.511224 10.497467 10.528284 27 C 8.122992 7.588990 2.482009 9.424352 8.960044 28 C 10.328019 10.157965 3.780524 11.686258 11.536307 29 C 9.444125 8.757741 3.762024 10.728459 10.118446 30 C 10.474153 9.982424 4.273627 11.797284 11.356352 31 C 11.819741 11.200311 5.702438 13.128436 12.564518 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624090 5.471832 5.749615 34 H 2.893107 4.123966 4.788858 4.170149 5.118786 35 H 4.556736 3.846055 4.094837 5.575694 4.996022 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904978 4.934039 5.079956 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802242 7.096310 4.396607 5.369694 43 H 7.580029 8.340402 2.220076 8.921444 9.592404 44 H 5.794191 4.896807 7.949802 6.364289 5.537626 45 H 9.253798 9.553511 2.745287 10.622312 10.893359 46 H 7.362271 6.631113 2.669138 8.618340 7.990171 47 H 11.258321 11.187201 4.656185 12.625493 12.564436 48 H 9.784778 8.841085 4.629541 11.014249 10.168380 21 22 23 24 25 21 C 0.000000 22 C 6.877101 0.000000 23 C 5.075056 8.853522 0.000000 24 C 7.810699 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632438 7.934570 0.000000 26 C 8.856232 3.028204 11.109422 1.403498 9.053972 27 C 7.969944 3.776495 9.769580 1.403040 7.738230 28 C 9.891185 4.411627 12.214527 2.425657 9.875093 29 C 9.103175 4.958789 11.004310 2.426309 8.679246 30 C 10.008128 5.219719 12.172683 2.803571 9.708991 31 C 11.232532 6.624901 13.443416 4.232401 10.783132 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825925 6.132689 4.648772 3.870786 34 H 2.647582 4.610454 5.110172 6.051160 4.137416 35 H 6.406698 4.867429 5.732644 4.897980 6.524119 36 H 6.152937 5.780642 4.320490 6.397097 6.580597 37 H 7.008956 4.632466 5.935246 5.357778 7.592185 38 H 3.678261 5.671200 5.128457 5.624176 3.141223 39 H 4.690863 7.285079 3.373465 7.429858 4.283893 40 H 5.049439 8.513264 2.162547 9.985747 6.330019 41 H 5.781466 9.439143 2.145188 9.847411 5.545495 42 H 1.081154 6.944897 5.170804 8.200664 3.149823 43 H 7.614235 1.080627 9.824746 2.948849 8.471830 44 H 3.135867 8.483302 6.223465 8.496769 1.081442 45 H 9.012217 2.731840 11.352529 2.165179 9.437296 46 H 7.364716 4.040701 8.865455 2.146876 7.026085 47 H 10.744786 5.071701 13.204320 3.408799 10.789291 48 H 9.427143 5.900530 11.158088 3.409678 8.776045 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141428 8.077005 7.520683 8.393763 33 H 5.727738 4.960314 6.829726 6.198026 7.037636 34 H 7.077623 6.511671 8.297111 7.818533 8.630023 35 H 6.236107 4.686372 7.176652 5.873409 7.026254 36 H 7.691774 6.364622 8.751149 7.605329 8.718680 37 H 6.518141 5.549311 7.615860 6.801249 7.744483 38 H 6.947416 5.280497 7.802308 6.356164 7.549525 39 H 8.816786 7.033967 9.704060 8.110301 9.394680 40 H 11.152609 10.246984 12.390324 11.578512 12.591282 41 H 11.227042 9.502896 12.162333 10.583597 11.874611 42 H 9.177463 8.521232 10.292796 9.710352 10.540690 43 H 2.921149 4.322648 4.257229 5.323291 5.301073 44 H 9.614894 8.150035 10.323737 8.968948 10.031465 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355000 3.255477 0.000000 34 H 9.991120 2.608151 1.779345 0.000000 35 H 8.268165 3.059467 4.258616 4.745711 0.000000 36 H 9.998100 2.498180 4.714951 4.529435 1.776222 37 H 9.053864 2.475426 4.853186 4.878072 1.774293 38 H 8.716676 4.034416 2.596616 3.460217 3.486850 39 H 10.543846 4.313185 4.529720 4.582422 3.541087 40 H 13.949176 4.494020 6.149578 4.651186 6.446163 41 H 13.019944 5.800372 6.602955 6.118750 5.556934 42 H 11.811277 4.913817 3.583905 2.548084 6.842506 43 H 6.635642 5.145358 4.667420 5.392689 5.923645 44 H 11.008182 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841632 5.918542 7.088630 6.704794 46 H 4.597874 5.574032 4.486561 6.014057 3.822969 47 H 2.675311 8.954795 7.711346 9.131648 8.198095 48 H 2.675983 8.049675 6.697103 8.348102 6.086786 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359047 4.690385 43 H 6.815657 5.592484 6.666627 8.346203 9.352677 44 H 7.264373 8.337994 3.665573 4.669478 7.148534 45 H 8.005286 6.736010 7.466477 9.319487 11.188401 46 H 5.530208 4.930898 4.381927 6.019737 9.493521 47 H 9.738522 8.532613 8.828240 10.760028 13.291491 48 H 7.848792 7.210216 6.450208 8.087625 11.922270 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609225 0.000000 44 H 5.814440 4.166836 9.292442 0.000000 45 H 11.663846 9.210626 2.258225 10.080920 0.000000 46 H 8.486121 7.980070 4.793838 7.413110 4.297530 47 H 13.212366 11.098788 4.705959 11.244805 2.453100 48 H 10.529139 10.123611 6.345227 8.946911 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683756289 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3147 2909. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0073 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 0.000000561 -0.000002859 -0.000001957 2 9 0.000000376 -0.000002048 -0.000000444 3 9 -0.000000256 0.000001372 0.000000277 4 8 -0.000000259 0.000001358 0.000000570 5 7 0.000000204 -0.000000968 0.000002749 6 7 0.000000102 -0.000000247 -0.000001314 7 7 -0.000000206 0.000000394 0.000003548 8 7 0.000000080 -0.000000827 0.000004843 9 7 -0.000000344 0.000002063 -0.000000583 10 6 -0.000000002 0.000000097 0.000000190 11 6 0.000000098 -0.000000337 -0.000001440 12 6 0.000000176 -0.000001160 0.000001278 13 6 -0.000000079 0.000000416 0.000000212 14 6 -0.000000117 0.000000982 -0.000002530 15 6 0.000000189 -0.000000979 -0.000001558 16 6 0.000000113 -0.000000662 -0.000000060 17 6 -0.000000372 0.000001847 0.000000488 18 6 0.000000240 -0.000001133 -0.000001503 19 6 0.000000076 -0.000000363 -0.000000082 20 6 -0.000000418 0.000002184 0.000000557 21 6 0.000000206 -0.000001618 0.000003668 22 6 0.000000536 -0.000002573 -0.000001888 23 6 -0.000000193 0.000001072 0.000000238 24 6 0.000000082 -0.000000474 -0.000001341 25 6 -0.000000225 0.000000305 0.000004863 26 6 0.000000280 -0.000001282 -0.000001602 27 6 -0.000000150 0.000001018 -0.000000852 28 6 0.000000165 -0.000000643 -0.000001400 29 6 -0.000000310 0.000001669 -0.000000668 30 6 -0.000000148 0.000000834 -0.000000916 31 6 -0.000000263 0.000001506 -0.000000737 32 1 0.000000264 -0.000001205 -0.000001827 33 1 0.000000203 -0.000001329 0.000001311 34 1 0.000000379 -0.000002227 0.000000929 35 1 -0.000000277 0.000001861 -0.000002227 36 1 -0.000000207 0.000001436 -0.000002526 37 1 -0.000000026 0.000000636 -0.000003691 38 1 -0.000000299 0.000001420 0.000001674 39 1 -0.000000501 0.000002704 0.000000741 40 1 0.000000232 -0.000001237 -0.000000311 41 1 -0.000000615 0.000003297 0.000000806 42 1 0.000000381 -0.000002686 0.000003409 43 1 0.000000682 -0.000003496 -0.000002027 44 1 -0.000000342 0.000001129 0.000005668 45 1 0.000000491 -0.000002431 -0.000001940 46 1 -0.000000273 0.000001645 -0.000000665 47 1 0.000000266 -0.000001277 -0.000001608 48 1 -0.000000500 0.000002818 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005668 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000015 Search for a local minimum. Step number 100 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 21 100 DE= -3.41D-11 DEPred=-5.59D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00226 0.00257 0.00328 0.00513 Eigenvalues --- 0.00593 0.00974 0.01293 0.01483 0.01497 Eigenvalues --- 0.01804 0.01924 0.01967 0.02057 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02166 0.02174 Eigenvalues --- 0.02185 0.02192 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02299 0.02472 Eigenvalues --- 0.02507 0.02707 0.02917 0.03885 0.04798 Eigenvalues --- 0.04897 0.04970 0.05319 0.05597 0.05637 Eigenvalues --- 0.05696 0.05896 0.06195 0.06720 0.06985 Eigenvalues --- 0.07504 0.08200 0.08595 0.09340 0.12422 Eigenvalues --- 0.14537 0.15202 0.15646 0.15970 0.16000 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16016 Eigenvalues --- 0.16036 0.16112 0.16139 0.16955 0.17364 Eigenvalues --- 0.18011 0.18781 0.20106 0.21906 0.21991 Eigenvalues --- 0.22666 0.22750 0.23381 0.23794 0.24130 Eigenvalues --- 0.24157 0.24639 0.24776 0.24942 0.25027 Eigenvalues --- 0.25131 0.25810 0.25878 0.26342 0.26989 Eigenvalues --- 0.27494 0.28385 0.29098 0.29537 0.31049 Eigenvalues --- 0.32327 0.32889 0.33772 0.34441 0.34494 Eigenvalues --- 0.34519 0.34557 0.34824 0.34997 0.35341 Eigenvalues --- 0.35397 0.35418 0.35468 0.35486 0.35548 Eigenvalues --- 0.35584 0.35629 0.35698 0.36052 0.36060 Eigenvalues --- 0.36338 0.41306 0.42020 0.42348 0.42489 Eigenvalues --- 0.42994 0.44078 0.44963 0.45705 0.46296 Eigenvalues --- 0.46639 0.46880 0.47323 0.47502 0.47615 Eigenvalues --- 0.47821 0.48829 0.49341 0.50341 0.52192 Eigenvalues --- 0.53203 0.54365 0.55939 0.56893 0.61262 Eigenvalues --- 0.64078 0.66657 1.26313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.66749205D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.83090021D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 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2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 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3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 0.00000 0.00000 -0.00000 -0.00000 -0.91888 D31 1.25047 -0.00000 0.00000 -0.00000 -0.00000 1.25047 D32 -2.98444 0.00000 0.00000 -0.00000 -0.00000 -2.98445 D33 -2.98909 0.00000 0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00000 -0.00000 -0.81974 D35 1.22853 0.00000 0.00000 -0.00000 -0.00000 1.22853 D36 1.17730 -0.00000 0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 -0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 0.00000 0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 0.00000 -0.00000 -0.00000 1.12530 D44 -0.97468 -0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 -0.00000 0.00000 -0.00000 -0.00000 1.13126 D48 -3.09630 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00000 -0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.07144 -0.00000 0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 0.00000 0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 -0.00000 0.00000 -0.00000 -0.00000 1.02030 D60 -3.11789 0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06248 0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93419 0.00000 0.00000 0.00000 0.00000 1.93419 D64 -1.23864 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00131 -0.00000 0.00000 0.00000 0.00000 0.00131 D89 -3.05962 0.00000 0.00000 0.00003 0.00003 -3.05958 D90 0.08254 0.00000 0.00000 0.00003 0.00003 0.08257 D91 0.08551 0.00000 0.00000 0.00004 0.00004 0.08555 D92 -3.05552 0.00000 0.00000 0.00004 0.00004 -3.05549 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D103 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 -0.00000 0.00000 0.00000 0.00000 -3.13159 D105 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00296 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13348 0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.290764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717544 2.571032 2 9 0 -3.569022 -1.119703 1.742115 3 9 0 -7.011746 -1.113242 -1.426513 4 8 0 -0.871375 0.273070 -1.265549 5 7 0 -2.120332 2.042579 0.712823 6 7 0 1.547397 -1.021880 0.237514 7 7 0 -1.811952 2.737054 -0.404592 8 7 0 -3.473018 3.764846 0.721317 9 7 0 8.646055 0.961552 -1.665548 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567465 0.262994 12 6 0 -1.430077 0.804260 1.015054 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524834 -0.929125 15 6 0 0.476069 -1.387613 0.873742 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518172 -0.259369 -1.770197 18 6 0 2.649624 -0.972639 1.061986 19 6 0 -5.304878 -1.123492 0.181521 20 6 0 -4.850657 -0.472846 -2.110420 21 6 0 -3.111917 2.667141 1.367511 22 6 0 2.402367 -1.318561 2.368224 23 6 0 -5.723344 -0.901793 -1.122335 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653395 3.757819 -0.355651 26 6 0 5.123520 -0.588444 1.258144 27 6 0 4.012544 -0.142353 -0.838920 28 6 0 6.332661 -0.196566 0.707993 29 6 0 5.216847 0.251248 -1.400593 30 6 0 6.386795 0.227268 -0.628476 31 6 0 7.632067 0.631918 -1.200414 32 1 0 -1.531291 -2.011222 1.029338 33 1 0 -0.370854 1.027308 1.166617 34 1 0 -1.849758 0.411547 1.941051 35 1 0 -0.150372 -2.115428 -1.698764 36 1 0 -1.797038 -2.688991 -1.360412 37 1 0 -0.407148 -3.490117 -0.606788 38 1 0 -1.063171 1.229319 -1.327836 39 1 0 -2.812915 0.067730 -2.525794 40 1 0 -5.990691 -1.460198 0.949697 41 1 0 -5.210851 -0.312611 -3.120346 42 1 0 -3.526581 2.297222 2.294931 43 1 0 3.085494 -1.356990 3.204655 44 1 0 -2.666590 4.519258 -1.123474 45 1 0 5.103892 -0.920127 2.290970 46 1 0 3.102757 -0.125623 -1.428302 47 1 0 7.237919 -0.218697 1.305257 48 1 0 5.258025 0.578597 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081991 3.627420 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803027 7 N 5.937856 4.750813 6.550340 2.774373 1.351300 8 N 7.162860 4.990998 6.397773 4.786300 2.189985 9 N 9.353281 12.851144 15.796475 9.550680 11.078825 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481341 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535788 2.334238 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832683 6.107907 4.205307 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196569 6.605742 25 C 7.079820 5.387877 6.623382 4.018331 2.089938 26 C 4.704442 8.722199 12.439753 6.561250 7.726127 27 C 4.975674 8.068278 11.082547 4.920087 6.692832 28 C 6.079267 9.998246 13.545095 7.484222 8.744535 29 C 6.293516 9.431205 12.304511 6.089759 7.842805 30 C 6.767552 10.322419 13.489059 7.286220 8.801457 31 C 8.192397 11.712859 14.749168 8.511260 10.037914 32 H 2.768476 2.335638 6.072310 3.304540 4.108583 33 H 3.280470 3.894758 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939521 2.532281 5.194759 36 H 4.783736 3.902342 5.447984 3.104780 5.175962 37 H 3.818124 4.597136 7.066979 3.848513 5.940294 38 H 5.212529 4.606712 6.393971 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937097 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458151 42 H 5.871822 3.461615 6.134067 4.881017 2.132005 43 H 2.447238 6.817471 11.111317 6.188427 6.698277 44 H 8.013478 6.389356 7.120201 4.612276 3.131186 45 H 4.435788 8.692556 12.674607 7.055237 7.966028 46 H 4.905847 7.453347 10.162606 3.997396 6.046997 47 H 6.778647 10.853232 14.536702 8.521240 9.645787 48 H 7.116990 9.911695 12.426778 6.247271 8.153924 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682337 12.665998 0.000000 10 C 3.231408 2.975144 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427790 1.547233 13 C 4.673095 3.425793 4.413724 11.829575 1.535099 14 C 3.026471 5.382756 7.028209 10.101638 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315648 4.695324 12.928537 2.577940 17 C 5.502028 3.708722 4.733285 12.225793 2.548383 18 C 1.377346 5.984842 7.748972 6.865691 4.442053 19 C 6.853258 5.239073 5.248136 14.226300 3.868046 20 C 6.837349 4.737831 5.279645 13.580009 3.844457 21 C 6.049378 2.198897 1.323978 12.262071 3.605416 22 C 2.314934 6.472789 7.941881 7.775208 4.817180 23 C 7.397789 5.390302 5.499140 14.499888 4.333218 24 C 2.453921 6.697906 8.592398 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713775 4.126992 26 C 3.744089 7.869205 9.650895 4.833085 6.837453 27 C 2.830057 6.511864 8.586860 4.834392 5.615303 28 C 4.878652 8.728041 10.575646 3.510943 7.937041 29 C 4.215342 7.521653 9.610495 3.512008 6.907442 30 C 5.072482 8.577214 10.561832 2.592093 7.972803 31 C 6.467294 9.708471 11.697486 1.163263 9.290402 32 H 3.329280 4.968003 6.101486 10.939752 2.143730 33 H 2.956703 2.732891 4.161229 9.451462 2.160266 34 H 4.061702 3.303249 3.920119 11.111803 2.194169 35 H 2.797756 5.289831 7.174565 9.319122 2.831703 36 H 4.064219 5.509608 6.985307 11.066968 2.767779 37 H 3.259645 6.386863 7.987358 10.143906 3.502204 38 H 3.785932 1.919979 4.054046 9.718787 1.934199 39 H 5.275931 3.553410 4.964688 11.525925 2.708999 40 H 7.584333 6.075598 5.804474 15.064485 4.730885 41 H 7.579724 5.313031 5.865500 13.991204 4.713961 42 H 6.402707 3.228132 2.152452 12.870217 4.015212 43 H 3.358863 7.332996 8.684137 7.746893 5.836768 44 H 7.093249 2.103200 2.150051 11.871270 4.960903 45 H 4.108003 8.274656 9.898291 5.633974 7.127678 46 H 2.448951 5.779037 7.937092 5.653882 4.836762 47 H 5.845273 9.672652 11.442629 3.493067 8.914854 48 H 4.844354 7.665662 9.815289 3.495149 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104631 1.395821 3.821707 4.490067 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631218 6.127584 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570819 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171913 6.704353 8.343389 6.610280 4.731303 27 C 5.221574 5.827127 7.066220 5.376340 4.121958 28 C 7.363542 7.833010 9.447711 7.685370 5.978774 29 C 6.584058 7.093854 8.336229 6.648797 5.507580 30 C 7.546183 8.008595 9.450229 7.707413 6.308817 31 C 8.920648 9.330619 10.749541 9.013530 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092273 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101405 2.874430 3.939326 6.406794 5.623077 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359232 6.877080 8.609979 6.919087 4.862492 46 H 4.568268 5.232710 6.222549 4.613638 3.713693 47 H 8.303208 8.732973 10.430746 8.661364 6.875695 48 H 7.046910 7.528495 8.586662 6.976498 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309840 6.821781 4.537020 4.997874 22 C 6.661479 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174085 25 C 4.907326 4.345869 7.246305 5.580870 5.079931 26 C 9.131700 9.162858 2.511223 10.497470 10.528285 27 C 8.122985 7.588982 2.482009 9.424346 8.960037 28 C 10.328022 10.157966 3.780524 11.686261 11.536308 29 C 9.444118 8.757733 3.762024 10.728453 10.118439 30 C 10.474151 9.982420 4.273626 11.797282 11.356349 31 C 11.819739 11.200307 5.702437 13.128433 12.564514 32 H 2.737830 3.854099 4.308105 3.968226 4.821087 33 H 4.139578 4.492886 3.624090 5.471833 5.749615 34 H 2.893107 4.123966 4.788859 4.170149 5.118785 35 H 4.556735 3.846054 4.094836 5.575692 4.996021 36 H 3.357624 3.005543 5.346652 4.139238 3.846869 37 H 4.534872 4.633543 4.297250 5.496372 5.577599 38 H 4.024288 2.904979 4.934036 5.079957 4.225501 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706026 4.802239 7.096313 4.396604 5.369690 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794193 4.896808 7.949799 6.364291 5.537627 45 H 9.253806 9.553516 2.745285 10.622318 10.893363 46 H 7.362258 6.631100 2.669138 8.618330 7.990160 47 H 11.258327 11.187205 4.656185 12.625498 12.564438 48 H 9.784768 8.841073 4.629541 11.014239 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075054 8.853523 0.000000 24 C 7.810698 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632440 7.934565 0.000000 26 C 8.856253 3.028204 11.109424 1.403498 9.053990 27 C 7.969914 3.776494 9.769574 1.403040 7.738193 28 C 9.891200 4.411627 12.214528 2.425657 9.875106 29 C 9.103145 4.958787 11.004304 2.426308 8.679208 30 C 10.008120 5.219718 12.172680 2.803571 9.708979 31 C 11.232523 6.624900 13.443413 4.232401 10.783117 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825926 6.132690 4.648770 3.870786 34 H 2.647583 4.610458 5.110172 6.051159 4.137416 35 H 6.406696 4.867428 5.732643 4.897981 6.524118 36 H 6.152936 5.780641 4.320490 6.397098 6.580597 37 H 7.008955 4.632464 5.935246 5.357779 7.592185 38 H 3.678259 5.671199 5.128458 5.624171 3.141221 39 H 4.690860 7.285079 3.373465 7.429855 4.283892 40 H 5.049439 8.513266 2.162547 9.985747 6.330022 41 H 5.781463 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944903 5.170800 8.200664 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483302 6.223467 8.496762 1.081442 45 H 9.012258 2.731841 11.352534 2.165179 9.437335 46 H 7.364664 4.040699 8.865445 2.146876 7.026023 47 H 10.744814 5.071702 13.204323 3.408799 10.789318 48 H 9.427096 5.900528 11.158079 3.409678 8.775987 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727755 4.960288 6.829738 6.198003 7.037630 34 H 7.077637 6.511654 8.297122 7.818516 8.630020 35 H 6.236098 4.686387 7.176645 5.873423 7.026257 36 H 7.691765 6.364634 8.751143 7.605341 8.718682 37 H 6.518126 5.549332 7.615849 6.801269 7.744487 38 H 6.947424 5.280473 7.802313 6.356142 7.549517 39 H 8.816788 7.033958 9.704061 8.110292 9.394676 40 H 11.152613 10.246979 12.390327 11.578507 12.591280 41 H 11.227042 9.502890 12.162333 10.583590 11.874607 42 H 9.177485 8.521206 10.292813 9.710326 10.540685 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614912 8.149995 10.323749 8.968907 10.031450 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354993 3.255476 0.000000 34 H 9.991115 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053869 2.475426 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596615 3.460216 3.486850 39 H 10.543841 4.313185 4.529719 4.582422 3.541087 40 H 13.949174 4.494020 6.149578 4.651187 6.446162 41 H 13.019940 5.800373 6.602955 6.118749 5.556932 42 H 11.811270 4.913816 3.583906 2.548084 6.842504 43 H 6.635640 5.145359 4.667420 5.392692 5.923645 44 H 11.008164 6.969266 4.765358 5.189588 7.119085 45 H 4.581514 6.841627 5.918574 7.088657 6.704775 46 H 4.597874 5.574036 4.486517 6.014025 3.822999 47 H 2.675311 8.954793 7.711366 9.131666 8.198083 48 H 2.675983 8.049678 6.697069 8.348076 6.086808 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160638 4.704102 2.417850 0.000000 40 H 4.943002 6.141593 6.058144 4.950946 0.000000 41 H 4.516489 6.284113 4.774295 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359044 4.690383 43 H 6.815657 5.592483 6.666625 8.346203 9.352680 44 H 7.264374 8.337993 3.665572 4.669478 7.148537 45 H 8.005268 6.735979 7.466495 9.319491 11.188408 46 H 5.530231 4.930937 4.381885 6.019722 9.493512 47 H 9.738511 8.532593 8.828251 10.760031 13.291496 48 H 7.848811 7.210247 6.450175 8.087612 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663848 9.210669 2.258230 10.080959 0.000000 46 H 8.486110 7.980023 4.793834 7.413043 4.297529 47 H 13.212368 11.098818 4.705960 11.244832 2.453100 48 H 10.529129 10.123568 6.345223 8.946846 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685512085 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3382 2498. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0073 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 0.000000541 -0.000002850 -0.000002035 2 9 0.000000390 -0.000002047 -0.000000424 3 9 -0.000000262 0.000001368 0.000000279 4 8 -0.000000236 0.000001344 0.000000579 5 7 -0.000000072 -0.000000747 0.000002843 6 7 -0.000000033 -0.000000262 -0.000001352 7 7 -0.000000091 0.000000360 0.000003430 8 7 0.000000027 -0.000001053 0.000005129 9 7 -0.000000405 0.000002039 -0.000000564 10 6 -0.000000023 0.000000058 0.000000177 11 6 0.000000115 -0.000000330 -0.000001445 12 6 0.000000215 -0.000001221 0.000001278 13 6 -0.000000104 0.000000439 0.000000121 14 6 -0.000000116 0.000000969 -0.000002563 15 6 0.000000246 -0.000000977 -0.000001497 16 6 0.000000134 -0.000000649 -0.000000075 17 6 -0.000000319 0.000001844 0.000000566 18 6 0.000000244 -0.000001124 -0.000001544 19 6 0.000000069 -0.000000369 -0.000000069 20 6 -0.000000416 0.000002184 0.000000562 21 6 0.000000213 -0.000001621 0.000003718 22 6 0.000000490 -0.000002611 -0.000001748 23 6 -0.000000197 0.000001078 0.000000228 24 6 0.000000195 -0.000000460 -0.000001300 25 6 -0.000000111 0.000000293 0.000004740 26 6 0.000000311 -0.000001263 -0.000001585 27 6 -0.000000165 0.000001022 -0.000000941 28 6 0.000000087 -0.000000643 -0.000001391 29 6 -0.000000229 0.000001658 -0.000000641 30 6 -0.000000108 0.000000864 -0.000000990 31 6 -0.000000257 0.000001508 -0.000000724 32 1 0.000000281 -0.000001200 -0.000001825 33 1 0.000000208 -0.000001328 0.000001317 34 1 0.000000372 -0.000002226 0.000000920 35 1 -0.000000295 0.000001854 -0.000002203 36 1 -0.000000192 0.000001440 -0.000002516 37 1 -0.000000035 0.000000645 -0.000003694 38 1 -0.000000312 0.000001442 0.000001662 39 1 -0.000000508 0.000002698 0.000000750 40 1 0.000000232 -0.000001239 -0.000000311 41 1 -0.000000625 0.000003298 0.000000797 42 1 0.000000428 -0.000002622 0.000003287 43 1 0.000000705 -0.000003493 -0.000002020 44 1 -0.000000349 0.000001186 0.000005616 45 1 0.000000489 -0.000002423 -0.000001951 46 1 -0.000000300 0.000001631 -0.000000668 47 1 0.000000276 -0.000001272 -0.000001596 48 1 -0.000000510 0.000002806 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000026 Search for a local minimum. Step number 101 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 2.73D-12 DEPred=-1.29D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00045 0.00206 0.00252 0.00333 0.00510 Eigenvalues --- 0.00590 0.00976 0.01305 0.01479 0.01496 Eigenvalues --- 0.01804 0.01920 0.01969 0.02057 0.02069 Eigenvalues --- 0.02125 0.02133 0.02159 0.02165 0.02174 Eigenvalues --- 0.02184 0.02192 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02506 0.02706 0.02916 0.03883 0.04787 Eigenvalues --- 0.04887 0.04963 0.05315 0.05595 0.05642 Eigenvalues --- 0.05696 0.05892 0.06194 0.06720 0.06988 Eigenvalues --- 0.07492 0.08174 0.08600 0.09332 0.12395 Eigenvalues --- 0.14455 0.15087 0.15660 0.15972 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16016 Eigenvalues --- 0.16037 0.16109 0.16138 0.16954 0.17367 Eigenvalues --- 0.18004 0.18766 0.20172 0.21852 0.21969 Eigenvalues --- 0.22636 0.22740 0.23389 0.23756 0.24153 Eigenvalues --- 0.24184 0.24643 0.24783 0.24935 0.25027 Eigenvalues --- 0.25124 0.25806 0.25879 0.26321 0.26980 Eigenvalues --- 0.27477 0.28395 0.29130 0.29537 0.31039 Eigenvalues --- 0.32316 0.32860 0.33854 0.34439 0.34490 Eigenvalues --- 0.34521 0.34556 0.34827 0.35012 0.35332 Eigenvalues --- 0.35396 0.35417 0.35466 0.35481 0.35545 Eigenvalues --- 0.35585 0.35634 0.35709 0.36054 0.36078 Eigenvalues --- 0.36319 0.41326 0.42037 0.42312 0.42428 Eigenvalues --- 0.42967 0.43995 0.45006 0.45746 0.46300 Eigenvalues --- 0.46637 0.46911 0.47317 0.47503 0.47613 Eigenvalues --- 0.47827 0.48828 0.49354 0.50367 0.52176 Eigenvalues --- 0.53163 0.54416 0.55905 0.56881 0.61302 Eigenvalues --- 0.64032 0.66683 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.56721937D-13. 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=T Rises=F RFO-DIIS coefs: 0.22213 0.77787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 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3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.730898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717550 2.571027 2 9 0 -3.569021 -1.119707 1.742113 3 9 0 -7.011746 -1.113238 -1.426513 4 8 0 -0.871376 0.273074 -1.265549 5 7 0 -2.120333 2.042578 0.712828 6 7 0 1.547398 -1.021879 0.237511 7 7 0 -1.811954 2.737055 -0.404586 8 7 0 -3.473017 3.764845 0.721330 9 7 0 8.646057 0.961547 -1.665548 10 6 0 -1.558782 -0.215586 -0.141355 11 6 0 -0.888444 -1.567465 0.262989 12 6 0 -1.430077 0.804258 1.015055 13 6 0 -3.037043 -0.461437 -0.474264 14 6 0 -0.806240 -2.524831 -0.929133 15 6 0 0.476069 -1.387614 0.873738 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518173 -0.259364 -1.770197 18 6 0 2.649624 -0.972640 1.061984 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850659 -0.472840 -2.110420 21 6 0 -3.111915 2.667138 1.367521 22 6 0 2.402366 -1.318565 2.368221 23 6 0 -5.723344 -0.901790 -1.122335 24 6 0 3.944637 -0.566128 0.496865 25 6 0 -2.653397 3.757820 -0.355640 26 6 0 5.123514 -0.588414 1.258153 27 6 0 4.012550 -0.142383 -0.838930 28 6 0 6.332656 -0.196538 0.708002 29 6 0 5.216854 0.251216 -1.400602 30 6 0 6.386796 0.227265 -0.628476 31 6 0 7.632069 0.631914 -1.200414 32 1 0 -1.531291 -2.011224 1.029332 33 1 0 -0.370854 1.027306 1.166619 34 1 0 -1.849758 0.411542 1.941052 35 1 0 -0.150371 -2.115423 -1.698770 36 1 0 -1.797037 -2.688986 -1.360421 37 1 0 -0.407148 -3.490114 -0.606798 38 1 0 -1.063173 1.229323 -1.327835 39 1 0 -2.812917 0.067736 -2.525794 40 1 0 -5.990690 -1.460200 0.949696 41 1 0 -5.210853 -0.312603 -3.120345 42 1 0 -3.526577 2.297217 2.294941 43 1 0 3.085493 -1.356999 3.204652 44 1 0 -2.666594 4.519261 -1.123461 45 1 0 5.103882 -0.920071 2.290987 46 1 0 3.102768 -0.125675 -1.428319 47 1 0 7.237909 -0.218646 1.305274 48 1 0 5.258037 0.578541 -2.434110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128348 4.803027 7 N 5.937856 4.750812 6.550338 2.774373 1.351300 8 N 7.162858 4.990998 6.397775 4.786302 2.189984 9 N 9.353282 12.851145 15.796477 9.550683 11.078829 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143441 5.873024 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196571 6.605743 25 C 7.079820 5.387876 6.623381 4.018332 2.089938 26 C 4.704442 8.722194 12.439752 6.561246 7.726112 27 C 4.975675 8.068282 11.082551 4.920096 6.692851 28 C 6.079267 9.998242 13.545094 7.484218 8.744523 29 C 6.293516 9.431209 12.304514 6.089767 7.842823 30 C 6.767552 10.322419 13.489061 7.286222 8.801460 31 C 8.192397 11.712859 14.749170 8.511262 10.037918 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418382 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939523 2.532281 5.194759 36 H 4.783736 3.902343 5.447985 3.104779 5.175961 37 H 3.818125 4.597136 7.066979 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461617 6.134071 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188428 6.698277 44 H 8.013478 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692547 12.674604 7.055230 7.966000 46 H 4.905847 7.453356 10.162612 3.997414 6.047033 47 H 6.778647 10.853225 14.536700 8.521234 9.645767 48 H 7.116990 9.911702 12.426783 6.247283 8.153953 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682344 12.666003 0.000000 10 C 3.231408 2.975143 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413725 11.829577 1.535099 14 C 3.026472 5.382755 7.028211 10.101636 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928538 2.577940 17 C 5.502029 3.708720 4.733287 12.225795 2.548383 18 C 1.377346 5.984843 7.748970 6.865692 4.442053 19 C 6.853258 5.239070 5.248137 14.226301 3.868046 20 C 6.837350 4.737829 5.279647 13.580012 3.844457 21 C 6.049378 2.198897 1.323978 12.262075 3.605417 22 C 2.314933 6.472790 7.941879 7.775209 4.817180 23 C 7.397790 5.390300 5.499141 14.499890 4.333218 24 C 2.453921 6.697908 8.592398 5.395663 5.551380 25 C 6.390934 1.323776 1.353400 11.713782 4.126992 26 C 3.744090 7.869191 9.650875 4.833086 6.837448 27 C 2.830056 6.511887 8.586883 4.834392 5.615310 28 C 4.878652 8.728030 10.575630 3.510944 7.937037 29 C 4.215341 7.521675 9.610517 3.512008 6.907449 30 C 5.072482 8.577219 10.561835 2.592093 7.972805 31 C 6.467293 9.708478 11.697491 1.163263 9.290403 32 H 3.329280 4.968003 6.101487 10.939751 2.143730 33 H 2.956703 2.732892 4.161228 9.451464 2.160266 34 H 4.061701 3.303249 3.920119 11.111805 2.194169 35 H 2.797756 5.289831 7.174567 9.319120 2.831703 36 H 4.064219 5.509607 6.985308 11.066965 2.767778 37 H 3.259646 6.386862 7.987359 10.143903 3.502204 38 H 3.785934 1.919979 4.054047 9.718792 1.934199 39 H 5.275932 3.553409 4.964691 11.525928 2.708999 40 H 7.584333 6.075596 5.804474 15.064486 4.730885 41 H 7.579725 5.313029 5.865503 13.991207 4.713961 42 H 6.402706 3.228132 2.152452 12.870218 4.015213 43 H 3.358863 7.332998 8.684136 7.746895 5.836768 44 H 7.093251 2.103200 2.150051 11.871279 4.960903 45 H 4.108006 8.274629 9.898256 5.633974 7.127670 46 H 2.448948 5.779079 7.937133 5.653882 4.836776 47 H 5.845274 9.672633 11.442602 3.493067 8.914848 48 H 4.844352 7.665698 9.815326 3.495149 7.235770 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585308 6.196899 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570819 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171915 6.704341 8.343386 6.610288 4.731304 27 C 5.221573 5.827141 7.066226 5.376331 4.121957 28 C 7.363543 7.833001 9.447709 7.685376 5.978774 29 C 6.584056 7.093867 8.336234 6.648788 5.507579 30 C 7.546183 8.008597 9.450230 7.707412 6.308817 31 C 8.920647 9.330621 10.749543 9.013528 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948721 5.464040 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359235 6.877059 8.609973 6.919102 4.862494 46 H 4.568265 5.232737 6.222559 4.613619 3.713691 47 H 8.303209 8.732957 10.430741 8.661374 6.875696 48 H 7.046907 7.528516 8.586670 6.976484 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309842 6.821779 4.537021 4.997876 22 C 6.661478 7.300766 1.373701 8.013821 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805588 1.470261 9.271657 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131697 9.162856 2.511224 10.497467 10.528284 27 C 8.122990 7.588988 2.482009 9.424350 8.960042 28 C 10.328019 10.157965 3.780524 11.686258 11.536307 29 C 9.444122 8.757739 3.762024 10.728457 10.118444 30 C 10.474152 9.982422 4.273627 11.797283 11.356351 31 C 11.819740 11.200309 5.702438 13.128434 12.564517 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624089 5.471832 5.749615 34 H 2.893106 4.123966 4.788858 4.170149 5.118785 35 H 4.556736 3.846056 4.094837 5.575694 4.996022 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633543 4.297251 5.496372 5.577599 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802242 7.096310 4.396607 5.369694 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794192 4.896807 7.949800 6.364290 5.537626 45 H 9.253799 9.553512 2.745286 10.622313 10.893360 46 H 7.362267 6.631109 2.669138 8.618337 7.990168 47 H 11.258321 11.187202 4.656185 12.625494 12.564436 48 H 9.784775 8.841081 4.629541 11.014245 10.168377 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075056 8.853522 0.000000 24 C 7.810696 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632439 7.934567 0.000000 26 C 8.856234 3.028204 11.109423 1.403498 9.053974 27 C 7.969934 3.776495 9.769578 1.403040 7.738217 28 C 9.891185 4.411627 12.214527 2.425657 9.875092 29 C 9.103164 4.958789 11.004308 2.426309 8.679232 30 C 10.008122 5.219719 12.172681 2.803571 9.708984 31 C 11.232525 6.624901 13.443415 4.232401 10.783123 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648770 3.870786 34 H 2.647582 4.610456 5.110172 6.051158 4.137416 35 H 6.406698 4.867429 5.732645 4.897981 6.524119 36 H 6.152938 5.780641 4.320491 6.397098 6.580597 37 H 7.008956 4.632465 5.935246 5.357779 7.592185 38 H 3.678261 5.671201 5.128457 5.624174 3.141222 39 H 4.690863 7.285080 3.373465 7.429857 4.283893 40 H 5.049440 8.513265 2.162547 9.985747 6.330021 41 H 5.781466 9.439143 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170804 8.200662 3.149823 43 H 7.614236 1.080627 9.824746 2.948849 8.471831 44 H 3.135867 8.483302 6.223466 8.496765 1.081442 45 H 9.012225 2.731841 11.352530 2.165179 9.437303 46 H 7.364701 4.040701 8.865452 2.146876 7.026067 47 H 10.744789 5.071701 13.204320 3.408799 10.789294 48 H 9.427127 5.900529 11.158085 3.409678 8.776026 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809051 6.141428 8.077004 7.520683 8.393763 33 H 5.727740 4.960305 6.829727 6.198017 7.037632 34 H 7.077626 6.511665 8.297112 7.818527 8.630021 35 H 6.236106 4.686376 7.176651 5.873414 7.026256 36 H 7.691773 6.364625 8.751148 7.605332 8.718681 37 H 6.518139 5.549318 7.615859 6.801256 7.744486 38 H 6.947417 5.280489 7.802307 6.356157 7.549521 39 H 8.816786 7.033965 9.704060 8.110298 9.394679 40 H 11.152610 10.246982 12.390324 11.578510 12.591281 41 H 11.227042 9.502895 12.162333 10.583595 11.874610 42 H 9.177466 8.521223 10.292797 9.710343 10.540685 43 H 2.921149 4.322647 4.257229 5.323291 5.301072 44 H 9.614896 8.150021 10.323736 8.968933 10.031456 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354996 3.255476 0.000000 34 H 9.991116 2.608151 1.779345 0.000000 35 H 8.268167 3.059467 4.258616 4.745711 0.000000 36 H 9.998101 2.498180 4.714951 4.529435 1.776222 37 H 9.053867 2.475426 4.853186 4.878072 1.774293 38 H 8.716672 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313185 4.529720 4.582422 3.541088 40 H 13.949175 4.494020 6.149578 4.651186 6.446163 41 H 13.019943 5.800372 6.602955 6.118749 5.556934 42 H 11.811271 4.913818 3.583905 2.548084 6.842506 43 H 6.635641 5.145358 4.667421 5.392691 5.923644 44 H 11.008172 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841631 5.918548 7.088636 6.704790 46 H 4.597874 5.574033 4.486548 6.014048 3.822977 47 H 2.675311 8.954795 7.711348 9.131650 8.198093 48 H 2.675983 8.049676 6.697092 8.348094 6.086792 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186385 4.509242 5.359047 4.690386 43 H 6.815657 5.592483 6.666627 8.346203 9.352677 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005282 6.736004 7.466481 9.319488 11.188403 46 H 5.530214 4.930908 4.381915 6.019733 9.493519 47 H 9.738520 8.532610 8.828241 10.760028 13.291491 48 H 7.848797 7.210225 6.450198 8.087621 11.922268 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663846 9.210635 2.258226 10.080927 0.000000 46 H 8.486118 7.980056 4.793837 7.413090 4.297530 47 H 13.212366 11.098792 4.705959 11.244808 2.453100 48 H 10.529137 10.123597 6.345226 8.946890 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684443416 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3493 3063. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1621 756. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 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 0.000000569 -0.000002863 -0.000001897 2 9 0.000000386 -0.000002052 -0.000000415 3 9 -0.000000244 0.000001372 0.000000278 4 8 -0.000000258 0.000001350 0.000000577 5 7 0.000000115 -0.000000853 0.000002748 6 7 0.000000174 -0.000000231 -0.000001337 7 7 -0.000000157 0.000000378 0.000003508 8 7 0.000000041 -0.000000913 0.000004970 9 7 -0.000000373 0.000002050 -0.000000571 10 6 -0.000000020 0.000000107 0.000000162 11 6 0.000000071 -0.000000345 -0.000001499 12 6 0.000000171 -0.000001176 0.000001277 13 6 -0.000000065 0.000000421 0.000000211 14 6 -0.000000121 0.000000984 -0.000002545 15 6 0.000000228 -0.000000975 -0.000001540 16 6 0.000000105 -0.000000652 -0.000000093 17 6 -0.000000360 0.000001846 0.000000499 18 6 0.000000219 -0.000001138 -0.000001525 19 6 0.000000059 -0.000000364 -0.000000097 20 6 -0.000000414 0.000002185 0.000000559 21 6 0.000000185 -0.000001624 0.000003703 22 6 0.000000526 -0.000002568 -0.000001900 23 6 -0.000000199 0.000001067 0.000000262 24 6 0.000000102 -0.000000473 -0.000001315 25 6 -0.000000155 0.000000270 0.000004809 26 6 0.000000195 -0.000001301 -0.000001603 27 6 -0.000000181 0.000001000 -0.000000806 28 6 0.000000147 -0.000000682 -0.000001296 29 6 -0.000000389 0.000001679 -0.000000725 30 6 -0.000000168 0.000000835 -0.000000925 31 6 -0.000000110 0.000001558 -0.000000805 32 1 0.000000255 -0.000001211 -0.000001810 33 1 0.000000219 -0.000001332 0.000001313 34 1 0.000000379 -0.000002233 0.000000937 35 1 -0.000000283 0.000001859 -0.000002214 36 1 -0.000000202 0.000001438 -0.000002519 37 1 -0.000000025 0.000000636 -0.000003685 38 1 -0.000000301 0.000001423 0.000001681 39 1 -0.000000506 0.000002701 0.000000740 40 1 0.000000236 -0.000001235 -0.000000313 41 1 -0.000000616 0.000003297 0.000000802 42 1 0.000000401 -0.000002665 0.000003362 43 1 0.000000664 -0.000003495 -0.000002039 44 1 -0.000000346 0.000001156 0.000005643 45 1 0.000000504 -0.000002445 -0.000001968 46 1 -0.000000269 0.000001665 -0.000000661 47 1 0.000000300 -0.000001296 -0.000001606 48 1 -0.000000492 0.000002844 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000028 Search for a local minimum. Step number 102 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 1.82D-11 DEPred=-5.73D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00039 0.00253 0.00273 0.00332 0.00512 Eigenvalues --- 0.00591 0.00974 0.01295 0.01486 0.01497 Eigenvalues --- 0.01804 0.01906 0.01966 0.02057 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02162 0.02175 Eigenvalues --- 0.02183 0.02191 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02468 Eigenvalues --- 0.02506 0.02708 0.02915 0.03881 0.04800 Eigenvalues --- 0.04880 0.04972 0.05312 0.05597 0.05636 Eigenvalues --- 0.05696 0.05886 0.06191 0.06713 0.06993 Eigenvalues --- 0.07488 0.08148 0.08596 0.09337 0.12371 Eigenvalues --- 0.14495 0.14929 0.15651 0.15972 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16010 0.16017 Eigenvalues --- 0.16036 0.16110 0.16137 0.16971 0.17343 Eigenvalues --- 0.17946 0.18724 0.20315 0.21651 0.21981 Eigenvalues --- 0.22593 0.22725 0.23377 0.23734 0.24142 Eigenvalues --- 0.24159 0.24638 0.24792 0.24940 0.25030 Eigenvalues --- 0.25120 0.25810 0.25879 0.26281 0.26992 Eigenvalues --- 0.27511 0.28300 0.29174 0.29539 0.30904 Eigenvalues --- 0.32319 0.32893 0.33842 0.34440 0.34490 Eigenvalues --- 0.34519 0.34552 0.34833 0.34995 0.35311 Eigenvalues --- 0.35397 0.35418 0.35468 0.35485 0.35548 Eigenvalues --- 0.35583 0.35628 0.35690 0.36046 0.36082 Eigenvalues --- 0.36323 0.41317 0.41999 0.42316 0.42400 Eigenvalues --- 0.42973 0.44045 0.44969 0.45704 0.46301 Eigenvalues --- 0.46651 0.46929 0.47312 0.47521 0.47623 Eigenvalues --- 0.47794 0.48842 0.49345 0.50257 0.52148 Eigenvalues --- 0.53138 0.54307 0.55884 0.56884 0.61277 Eigenvalues --- 0.64079 0.66615 1.26318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.77175275D-12. 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=T Rises=F RFO-DIIS coefs: 0.34730 0.65270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 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3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.412468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717545 2.571030 2 9 0 -3.569021 -1.119703 1.742114 3 9 0 -7.011746 -1.113242 -1.426512 4 8 0 -0.871376 0.273073 -1.265550 5 7 0 -2.120333 2.042579 0.712825 6 7 0 1.547398 -1.021879 0.237513 7 7 0 -1.811956 2.737055 -0.404591 8 7 0 -3.473019 3.764845 0.721324 9 7 0 8.646057 0.961547 -1.665547 10 6 0 -1.558781 -0.215586 -0.141355 11 6 0 -0.888444 -1.567464 0.262991 12 6 0 -1.430077 0.804260 1.015054 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524832 -0.929128 15 6 0 0.476069 -1.387612 0.873740 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518172 -0.259368 -1.770198 18 6 0 2.649624 -0.972639 1.061985 19 6 0 -5.304878 -1.123492 0.181521 20 6 0 -4.850658 -0.472845 -2.110420 21 6 0 -3.111916 2.667140 1.367517 22 6 0 2.402366 -1.318561 2.368223 23 6 0 -5.723344 -0.901793 -1.122335 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653399 3.757819 -0.355647 26 6 0 5.123518 -0.588434 1.258147 27 6 0 4.012547 -0.142363 -0.838923 28 6 0 6.332660 -0.196557 0.707997 29 6 0 5.216851 0.251236 -1.400596 30 6 0 6.386796 0.227266 -0.628475 31 6 0 7.632069 0.631915 -1.200413 32 1 0 -1.531291 -2.011222 1.029335 33 1 0 -0.370854 1.027309 1.166617 34 1 0 -1.849758 0.411546 1.941051 35 1 0 -0.150371 -2.115425 -1.698766 36 1 0 -1.797037 -2.688989 -1.360416 37 1 0 -0.407148 -3.490115 -0.606792 38 1 0 -1.063173 1.229321 -1.327837 39 1 0 -2.812916 0.067731 -2.525795 40 1 0 -5.990690 -1.460198 0.949697 41 1 0 -5.210852 -0.312610 -3.120346 42 1 0 -3.526578 2.297221 2.294937 43 1 0 3.085493 -1.356992 3.204654 44 1 0 -2.666596 4.519259 -1.123469 45 1 0 5.103889 -0.920108 2.290976 46 1 0 3.102762 -0.125641 -1.428308 47 1 0 7.237916 -0.218681 1.305264 48 1 0 5.258030 0.578576 -2.434099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081990 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128348 4.803028 7 N 5.937856 4.750811 6.550337 2.774373 1.351300 8 N 7.162858 4.990997 6.397775 4.786302 2.189984 9 N 9.353282 12.851144 15.796477 9.550682 11.078829 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678386 2.967378 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400757 5.653843 19 C 6.535786 2.334238 2.345053 4.868300 4.521903 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832682 6.107909 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143441 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196571 6.605744 25 C 7.079820 5.387875 6.623381 4.018332 2.089938 26 C 4.704442 8.722197 12.439753 6.561249 7.726124 27 C 4.975675 8.068279 11.082549 4.920091 6.692840 28 C 6.079267 9.998244 13.545095 7.484222 8.744533 29 C 6.293516 9.431206 12.304513 6.089763 7.842814 30 C 6.767552 10.322419 13.489061 7.286222 8.801460 31 C 8.192397 11.712859 14.749169 8.511262 10.037918 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418382 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447984 3.104779 5.175962 37 H 3.818125 4.597136 7.066978 3.848513 5.940294 38 H 5.212530 4.606711 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871818 3.461616 6.134072 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188428 6.698277 44 H 8.013478 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692552 12.674606 7.055235 7.966019 46 H 4.905847 7.453350 10.162609 3.997403 6.047012 47 H 6.778647 10.853229 14.536702 8.521239 9.645782 48 H 7.116990 9.911698 12.426781 6.247276 8.153937 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682344 12.666003 0.000000 10 C 3.231408 2.975143 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425791 4.413725 11.829577 1.535099 14 C 3.026471 5.382755 7.028211 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315645 4.695324 12.928538 2.577940 17 C 5.502029 3.708720 4.733287 12.225795 2.548383 18 C 1.377346 5.984845 7.748971 6.865691 4.442053 19 C 6.853258 5.239070 5.248137 14.226301 3.868046 20 C 6.837349 4.737828 5.279648 13.580012 3.844457 21 C 6.049378 2.198898 1.323978 12.262074 3.605417 22 C 2.314934 6.472791 7.941879 7.775209 4.817180 23 C 7.397790 5.390299 5.499141 14.499890 4.333218 24 C 2.453921 6.697910 8.592399 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713782 4.126992 26 C 3.744089 7.869204 9.650889 4.833086 6.837452 27 C 2.830057 6.511875 8.586870 4.834392 5.615306 28 C 4.878652 8.728041 10.575643 3.510944 7.937040 29 C 4.215342 7.521665 9.610506 3.512008 6.907445 30 C 5.072482 8.577220 10.561836 2.592093 7.972805 31 C 6.467294 9.708478 11.697491 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956703 2.732892 4.161228 9.451464 2.160266 34 H 4.061701 3.303249 3.920118 11.111804 2.194169 35 H 2.797756 5.289831 7.174567 9.319121 2.831703 36 H 4.064219 5.509607 6.985308 11.066966 2.767778 37 H 3.259645 6.386863 7.987359 10.143904 3.502204 38 H 3.785935 1.919979 4.054047 9.718791 1.934198 39 H 5.275932 3.553409 4.964692 11.525927 2.708999 40 H 7.584333 6.075595 5.804473 15.064486 4.730885 41 H 7.579724 5.313029 5.865504 13.991207 4.713961 42 H 6.402706 3.228132 2.152452 12.870218 4.015213 43 H 3.358863 7.332998 8.684136 7.746894 5.836768 44 H 7.093252 2.103200 2.150051 11.871280 4.960903 45 H 4.108004 8.274649 9.898279 5.633974 7.127676 46 H 2.448950 5.779055 7.937108 5.653882 4.836768 47 H 5.845273 9.672649 11.442621 3.493067 8.914853 48 H 4.844353 7.665679 9.815305 3.495149 7.235765 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570819 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704349 8.343389 6.610283 4.731304 27 C 5.221574 5.827133 7.066223 5.376337 4.121958 28 C 7.363542 7.833007 9.447711 7.685371 5.978774 29 C 6.584057 7.093860 8.336232 6.648793 5.507580 30 C 7.546183 8.008597 9.450230 7.707412 6.308817 31 C 8.920648 9.330621 10.749543 9.013529 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982573 45 H 6.359233 6.877073 8.609977 6.919092 4.862493 46 H 4.568267 5.232720 6.222553 4.613631 3.713692 47 H 8.303208 8.732968 10.430744 8.661367 6.875695 48 H 7.046909 7.528503 8.586666 6.976493 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309843 6.821781 4.537021 4.997877 22 C 6.661478 7.300766 1.373701 8.013821 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805588 1.470261 9.271657 9.174086 25 C 4.907324 4.345870 7.246307 5.580868 5.079931 26 C 9.131699 9.162858 2.511223 10.497469 10.528285 27 C 8.122987 7.588985 2.482009 9.424347 8.960040 28 C 10.328021 10.157967 3.780524 11.686260 11.536308 29 C 9.444120 8.757736 3.762024 10.728455 10.118442 30 C 10.474152 9.982422 4.273626 11.797283 11.356350 31 C 11.819740 11.200309 5.702437 13.128434 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624090 5.471832 5.749615 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556735 3.846055 4.094836 5.575693 4.996021 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534871 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802243 7.096310 4.396607 5.369695 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896807 7.949802 6.364289 5.537626 45 H 9.253803 9.553515 2.745286 10.622316 10.893362 46 H 7.362262 6.631104 2.669138 8.618333 7.990164 47 H 11.258325 11.187205 4.656185 12.625496 12.564438 48 H 9.784771 8.841077 4.629541 11.014242 10.168374 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810698 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632438 7.934568 0.000000 26 C 8.856246 3.028204 11.109424 1.403498 9.053987 27 C 7.969922 3.776494 9.769576 1.403040 7.738205 28 C 9.891196 4.411627 12.214528 2.425657 9.875104 29 C 9.103153 4.958788 11.004306 2.426309 8.679221 30 C 10.008122 5.219719 12.172681 2.803571 9.708984 31 C 11.232525 6.624901 13.443415 4.232401 10.783124 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648771 3.870787 34 H 2.647582 4.610456 5.110172 6.051159 4.137416 35 H 6.406698 4.867429 5.732644 4.897980 6.524119 36 H 6.152938 5.780641 4.320490 6.397098 6.580597 37 H 7.008956 4.632465 5.935245 5.357779 7.592185 38 H 3.678261 5.671201 5.128457 5.624174 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049439 8.513265 2.162547 9.985747 6.330019 41 H 5.781467 9.439143 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170805 8.200663 3.149823 43 H 7.614236 1.080627 9.824746 2.948849 8.471831 44 H 3.135867 8.483303 6.223465 8.496767 1.081442 45 H 9.012246 2.731841 11.352533 2.165179 9.437326 46 H 7.364678 4.040700 8.865448 2.146876 7.026041 47 H 10.744806 5.071702 13.204322 3.408799 10.789313 48 H 9.427109 5.900528 11.158082 3.409678 8.776005 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077003 7.520684 8.393763 33 H 5.727750 4.960295 6.829735 6.198009 7.037632 34 H 7.077633 6.511658 8.297118 7.818520 8.630020 35 H 6.236100 4.686383 7.176646 5.873419 7.026256 36 H 7.691768 6.364630 8.751144 7.605337 8.718682 37 H 6.518130 5.549327 7.615852 6.801264 7.744486 38 H 6.947423 5.280482 7.802313 6.356150 7.549521 39 H 8.816788 7.033962 9.704062 8.110296 9.394678 40 H 11.152611 10.246980 12.390326 11.578508 12.591280 41 H 11.227043 9.502892 12.162333 10.583593 11.874609 42 H 9.177477 8.521212 10.292807 9.710332 10.540685 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614910 8.150008 10.323749 8.968921 10.031457 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354995 3.255476 0.000000 34 H 9.991116 2.608151 1.779345 0.000000 35 H 8.268168 3.059467 4.258616 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529435 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716672 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313185 4.529720 4.582422 3.541087 40 H 13.949175 4.494020 6.149578 4.651186 6.446163 41 H 13.019942 5.800372 6.602955 6.118750 5.556933 42 H 11.811271 4.913817 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667421 5.392691 5.923645 44 H 11.008172 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841628 5.918566 7.088649 6.704780 46 H 4.597874 5.574035 4.486528 6.014033 3.822991 47 H 2.675311 8.954793 7.711361 9.131660 8.198086 48 H 2.675983 8.049677 6.697078 8.348083 6.086802 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186385 4.509242 5.359048 4.690386 43 H 6.815657 5.592484 6.666627 8.346203 9.352678 44 H 7.264373 8.337994 3.665573 4.669479 7.148534 45 H 8.005273 6.735987 7.466492 9.319491 11.188406 46 H 5.530225 4.930927 4.381898 6.019727 9.493515 47 H 9.738514 8.532599 8.828250 10.760031 13.291494 48 H 7.848806 7.210239 6.450186 8.087617 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663848 9.210655 2.258229 10.080951 0.000000 46 H 8.486114 7.980035 4.793835 7.413064 4.297529 47 H 13.212368 11.098808 4.705959 11.244828 2.453100 48 H 10.529134 10.123579 6.345224 8.946867 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684843178 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3133 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2418 909. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 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 0.000000563 -0.000002856 -0.000001983 2 9 0.000000372 -0.000002049 -0.000000433 3 9 -0.000000264 0.000001372 0.000000275 4 8 -0.000000256 0.000001364 0.000000575 5 7 0.000000178 -0.000000949 0.000002774 6 7 0.000000044 -0.000000266 -0.000001332 7 7 -0.000000202 0.000000387 0.000003553 8 7 0.000000066 -0.000000834 0.000004876 9 7 -0.000000359 0.000002056 -0.000000577 10 6 -0.000000019 0.000000089 0.000000196 11 6 0.000000113 -0.000000328 -0.000001433 12 6 0.000000185 -0.000001174 0.000001278 13 6 -0.000000094 0.000000416 0.000000199 14 6 -0.000000117 0.000000985 -0.000002532 15 6 0.000000204 -0.000000974 -0.000001554 16 6 0.000000125 -0.000000653 -0.000000093 17 6 -0.000000351 0.000001847 0.000000519 18 6 0.000000263 -0.000001120 -0.000001493 19 6 0.000000073 -0.000000365 -0.000000073 20 6 -0.000000416 0.000002186 0.000000547 21 6 0.000000229 -0.000001641 0.000003652 22 6 0.000000523 -0.000002588 -0.000001854 23 6 -0.000000192 0.000001068 0.000000249 24 6 0.000000089 -0.000000474 -0.000001343 25 6 -0.000000213 0.000000323 0.000004829 26 6 0.000000302 -0.000001279 -0.000001587 27 6 -0.000000158 0.000001022 -0.000000881 28 6 0.000000161 -0.000000631 -0.000001421 29 6 -0.000000283 0.000001665 -0.000000657 30 6 -0.000000143 0.000000834 -0.000000914 31 6 -0.000000258 0.000001509 -0.000000741 32 1 0.000000267 -0.000001205 -0.000001833 33 1 0.000000200 -0.000001326 0.000001312 34 1 0.000000384 -0.000002220 0.000000922 35 1 -0.000000282 0.000001856 -0.000002223 36 1 -0.000000203 0.000001435 -0.000002525 37 1 -0.000000027 0.000000636 -0.000003694 38 1 -0.000000297 0.000001414 0.000001673 39 1 -0.000000507 0.000002704 0.000000739 40 1 0.000000231 -0.000001237 -0.000000312 41 1 -0.000000619 0.000003298 0.000000803 42 1 0.000000384 -0.000002678 0.000003399 43 1 0.000000692 -0.000003494 -0.000002025 44 1 -0.000000346 0.000001130 0.000005670 45 1 0.000000484 -0.000002432 -0.000001936 46 1 -0.000000282 0.000001641 -0.000000664 47 1 0.000000261 -0.000001277 -0.000001606 48 1 -0.000000505 0.000002815 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005670 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000012 Search for a local minimum. Step number 103 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= -2.77D-11 DEPred=-7.41D-12 R= 3.74D+00 Trust test= 3.74D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00037 0.00226 0.00261 0.00329 0.00511 Eigenvalues --- 0.00592 0.00975 0.01298 0.01483 0.01498 Eigenvalues --- 0.01804 0.01929 0.01967 0.02057 0.02069 Eigenvalues --- 0.02125 0.02132 0.02160 0.02166 0.02174 Eigenvalues --- 0.02185 0.02192 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02299 0.02473 Eigenvalues --- 0.02507 0.02708 0.02919 0.03880 0.04789 Eigenvalues --- 0.04901 0.04976 0.05320 0.05598 0.05637 Eigenvalues --- 0.05696 0.05892 0.06202 0.06719 0.06962 Eigenvalues --- 0.07506 0.08214 0.08597 0.09342 0.12423 Eigenvalues --- 0.14523 0.15231 0.15638 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16017 Eigenvalues --- 0.16038 0.16111 0.16144 0.16963 0.17342 Eigenvalues --- 0.18010 0.18829 0.19958 0.21895 0.21976 Eigenvalues --- 0.22656 0.22783 0.23382 0.23802 0.24124 Eigenvalues --- 0.24157 0.24642 0.24773 0.24942 0.25026 Eigenvalues --- 0.25136 0.25813 0.25872 0.26389 0.26999 Eigenvalues --- 0.27496 0.28349 0.28943 0.29536 0.30878 Eigenvalues --- 0.32179 0.32890 0.33502 0.34440 0.34496 Eigenvalues --- 0.34513 0.34554 0.34807 0.35015 0.35344 Eigenvalues --- 0.35396 0.35423 0.35466 0.35479 0.35547 Eigenvalues --- 0.35585 0.35632 0.35707 0.36036 0.36060 Eigenvalues --- 0.36248 0.41307 0.42028 0.42329 0.42496 Eigenvalues --- 0.42992 0.44129 0.44964 0.45697 0.46290 Eigenvalues --- 0.46639 0.46873 0.47326 0.47486 0.47615 Eigenvalues --- 0.47827 0.48801 0.49335 0.50266 0.52144 Eigenvalues --- 0.53171 0.54284 0.55925 0.56898 0.61127 Eigenvalues --- 0.64032 0.66142 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.00125390D-13. 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: 0.99473 0.00527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 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-0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.033982D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571030 2 9 0 -3.569022 -1.119703 1.742115 3 9 0 -7.011746 -1.113240 -1.426512 4 8 0 -0.871375 0.273071 -1.265550 5 7 0 -2.120332 2.042578 0.712824 6 7 0 1.547397 -1.021880 0.237513 7 7 0 -1.811953 2.737054 -0.404592 8 7 0 -3.473015 3.764846 0.721321 9 7 0 8.646055 0.961553 -1.665547 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567465 0.262992 12 6 0 -1.430076 0.804259 1.015053 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806241 -2.524834 -0.929127 15 6 0 0.476069 -1.387614 0.873741 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518172 -0.259368 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181521 20 6 0 -4.850658 -0.472844 -2.110420 21 6 0 -3.111914 2.667141 1.367515 22 6 0 2.402367 -1.318564 2.368223 23 6 0 -5.723344 -0.901792 -1.122335 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653395 3.757819 -0.355648 26 6 0 5.123518 -0.588434 1.258147 27 6 0 4.012545 -0.142362 -0.838923 28 6 0 6.332659 -0.196556 0.707996 29 6 0 5.216849 0.251239 -1.400595 30 6 0 6.386795 0.227268 -0.628475 31 6 0 7.632067 0.631919 -1.200413 32 1 0 -1.531291 -2.011223 1.029336 33 1 0 -0.370853 1.027307 1.166617 34 1 0 -1.849758 0.411546 1.941051 35 1 0 -0.150372 -2.115427 -1.698766 36 1 0 -1.797038 -2.688990 -1.360415 37 1 0 -0.407149 -3.490117 -0.606791 38 1 0 -1.063172 1.229319 -1.327837 39 1 0 -2.812915 0.067731 -2.525795 40 1 0 -5.990691 -1.460197 0.949697 41 1 0 -5.210852 -0.312609 -3.120346 42 1 0 -3.526577 2.297222 2.294936 43 1 0 3.085493 -1.356996 3.204653 44 1 0 -2.666591 4.519259 -1.123471 45 1 0 5.103889 -0.920109 2.290976 46 1 0 3.102760 -0.125640 -1.428307 47 1 0 7.237915 -0.218680 1.305263 48 1 0 5.258028 0.578580 -2.434098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803026 7 N 5.937857 4.750812 6.550338 2.774373 1.351300 8 N 7.162860 4.990998 6.397775 4.786302 2.189984 9 N 9.353282 12.851144 15.796475 9.550680 11.078824 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653842 19 C 6.535788 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832684 6.107909 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196569 6.605741 25 C 7.079821 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722197 12.439752 6.561248 7.726122 27 C 4.975674 8.068278 11.082548 4.920089 6.692837 28 C 6.079267 9.998245 13.545095 7.484220 8.744530 29 C 6.293516 9.431205 12.304512 6.089761 7.842809 30 C 6.767552 10.322418 13.489059 7.286220 8.801457 31 C 8.192397 11.712858 14.749168 8.511260 10.037914 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447984 3.104779 5.175962 37 H 3.818123 4.597136 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461617 6.134071 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188428 6.698278 44 H 8.013479 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692553 12.674606 7.055235 7.966018 46 H 4.905847 7.453349 10.162608 3.997401 6.047008 47 H 6.778647 10.853229 14.536701 8.521238 9.645779 48 H 7.116990 9.911697 12.426779 6.247274 8.153931 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682338 12.665996 0.000000 10 C 3.231407 2.975143 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425792 4.413726 11.829575 1.535099 14 C 3.026472 5.382755 7.028211 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928537 2.577940 17 C 5.502028 3.708721 4.733287 12.225793 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442052 19 C 6.853258 5.239071 5.248138 14.226300 3.868046 20 C 6.837349 4.737829 5.279648 13.580010 3.844457 21 C 6.049377 2.198897 1.323978 12.262069 3.605417 22 C 2.314934 6.472791 7.941880 7.775209 4.817181 23 C 7.397789 5.390300 5.499142 14.499888 4.333218 24 C 2.453921 6.697906 8.592396 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713775 4.126992 26 C 3.744089 7.869201 9.650887 4.833086 6.837451 27 C 2.830057 6.511870 8.586865 4.834392 5.615305 28 C 4.878652 8.728037 10.575639 3.510943 7.937039 29 C 4.215342 7.521659 9.610500 3.512008 6.907444 30 C 5.072482 8.577215 10.561831 2.592093 7.972803 31 C 6.467294 9.708472 11.697485 1.163263 9.290402 32 H 3.329280 4.968003 6.101487 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451461 2.160266 34 H 4.061701 3.303249 3.920119 11.111802 2.194169 35 H 2.797756 5.289831 7.174566 9.319122 2.831703 36 H 4.064219 5.509607 6.985308 11.066967 2.767778 37 H 3.259646 6.386862 7.987359 10.143906 3.502204 38 H 3.785933 1.919979 4.054047 9.718788 1.934199 39 H 5.275931 3.553409 4.964691 11.525925 2.708999 40 H 7.584333 6.075596 5.804474 15.064485 4.730885 41 H 7.579724 5.313030 5.865503 13.991205 4.713961 42 H 6.402705 3.228132 2.152452 12.870214 4.015213 43 H 3.358864 7.332999 8.684137 7.746894 5.836769 44 H 7.093250 2.103200 2.150051 11.871271 4.960903 45 H 4.108004 8.274647 9.898278 5.633974 7.127675 46 H 2.448950 5.779049 7.937103 5.653882 4.836766 47 H 5.845273 9.672646 11.442618 3.493067 8.914852 48 H 4.844353 7.665672 9.815298 3.495149 7.235763 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704348 8.343388 6.610283 4.731304 27 C 5.221574 5.827131 7.066221 5.376338 4.121958 28 C 7.363542 7.833006 9.447710 7.685372 5.978774 29 C 6.584057 7.093857 8.336230 6.648794 5.507580 30 C 7.546183 8.008594 9.450229 7.707413 6.308817 31 C 8.920648 9.330618 10.749541 9.013530 7.719387 32 H 1.094283 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467614 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359233 6.877073 8.609977 6.919092 4.862493 46 H 4.568267 5.232717 6.222551 4.613632 3.713692 47 H 8.303208 8.732967 10.430744 8.661368 6.875695 48 H 7.046909 7.528500 8.586664 6.976494 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309842 6.821780 4.537022 4.997876 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271657 9.174085 25 C 4.907326 4.345870 7.246305 5.580869 5.079931 26 C 9.131699 9.162857 2.511223 10.497469 10.528285 27 C 8.122986 7.588983 2.482009 9.424346 8.960039 28 C 10.328021 10.157966 3.780524 11.686260 11.536307 29 C 9.444119 8.757734 3.762024 10.728454 10.118440 30 C 10.474151 9.982420 4.273626 11.797282 11.356349 31 C 11.819739 11.200307 5.702437 13.128433 12.564515 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624089 5.471833 5.749615 34 H 2.893107 4.123966 4.788858 4.170149 5.118785 35 H 4.556735 3.846055 4.094836 5.575693 4.996021 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577599 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706029 4.802242 7.096310 4.396607 5.369694 43 H 7.580031 8.340403 2.220076 8.921446 9.592405 44 H 5.794192 4.896807 7.949800 6.364290 5.537627 45 H 9.253804 9.553515 2.745286 10.622316 10.893362 46 H 7.362261 6.631102 2.669138 8.618332 7.990162 47 H 11.258325 11.187204 4.656185 12.625496 12.564437 48 H 9.784769 8.841075 4.629541 11.014241 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075057 8.853523 0.000000 24 C 7.810695 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934565 0.000000 26 C 8.856245 3.028204 11.109424 1.403498 9.053984 27 C 7.969919 3.776494 9.769575 1.403040 7.738200 28 C 9.891193 4.411627 12.214528 2.425657 9.875100 29 C 9.103149 4.958788 11.004305 2.426308 8.679214 30 C 10.008118 5.219719 12.172680 2.803571 9.708979 31 C 11.232521 6.624901 13.443413 4.232401 10.783117 32 H 4.949730 4.212607 4.840851 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648769 3.870786 34 H 2.647583 4.610457 5.110172 6.051158 4.137416 35 H 6.406698 4.867428 5.732644 4.897981 6.524118 36 H 6.152938 5.780641 4.320490 6.397098 6.580597 37 H 7.008956 4.632464 5.935246 5.357780 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141222 39 H 4.690863 7.285080 3.373465 7.429856 4.283893 40 H 5.049440 8.513266 2.162547 9.985747 6.330021 41 H 5.781466 9.439143 2.145188 9.847409 5.545496 42 H 1.081154 6.944901 5.170804 8.200661 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483303 6.223466 8.496763 1.081442 45 H 9.012245 2.731841 11.352533 2.165179 9.437324 46 H 7.364674 4.040700 8.865447 2.146876 7.026036 47 H 10.744804 5.071702 13.204322 3.408799 10.789309 48 H 9.427104 5.900528 11.158080 3.409678 8.775998 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393764 33 H 5.727749 4.960292 6.829733 6.198006 7.037630 34 H 7.077633 6.511656 8.297118 7.818518 8.630019 35 H 6.236100 4.686384 7.176647 5.873420 7.026257 36 H 7.691768 6.364631 8.751145 7.605338 8.718682 37 H 6.518131 5.549329 7.615853 6.801266 7.744488 38 H 6.947421 5.280478 7.802311 6.356146 7.549518 39 H 8.816787 7.033960 9.704060 8.110294 9.394676 40 H 11.152612 10.246980 12.390326 11.578508 12.591280 41 H 11.227042 9.502891 12.162332 10.583592 11.874608 42 H 9.177476 8.521209 10.292805 9.710329 10.540682 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614906 8.150002 10.323744 8.968914 10.031451 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354992 3.255476 0.000000 34 H 9.991114 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541087 40 H 13.949174 4.494021 6.149578 4.651186 6.446163 41 H 13.019940 5.800372 6.602955 6.118749 5.556933 42 H 11.811267 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667421 5.392693 5.923644 44 H 11.008164 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918565 7.088650 6.704780 46 H 4.597874 5.574035 4.486525 6.014032 3.822992 47 H 2.675311 8.954794 7.711359 9.131660 8.198086 48 H 2.675983 8.049677 6.697075 8.348080 6.086803 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359047 4.690386 43 H 6.815657 5.592483 6.666627 8.346203 9.352679 44 H 7.264373 8.337993 3.665573 4.669478 7.148535 45 H 8.005273 6.735988 7.466491 9.319490 11.188406 46 H 5.530226 4.930929 4.381894 6.019725 9.493514 47 H 9.738514 8.532600 8.828248 10.760029 13.291494 48 H 7.848807 7.210241 6.450182 8.087614 11.922263 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663848 9.210655 2.258229 10.080949 0.000000 46 H 8.486112 7.980032 4.793835 7.413058 4.297529 47 H 13.212367 11.098806 4.705959 11.244823 2.453100 48 H 10.529131 10.123575 6.345224 8.946859 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685113321 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1633 1436. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0073 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 0.000000560 -0.000002837 -0.000001848 2 9 0.000000402 -0.000002057 -0.000000415 3 9 -0.000000230 0.000001353 0.000000280 4 8 -0.000000249 0.000001367 0.000000565 5 7 0.000000086 -0.000000823 0.000002759 6 7 0.000000291 -0.000000240 -0.000001358 7 7 -0.000000129 0.000000405 0.000003456 8 7 0.000000025 -0.000000990 0.000005030 9 7 -0.000000294 0.000002001 -0.000000599 10 6 -0.000000015 0.000000111 0.000000153 11 6 0.000000037 -0.000000357 -0.000001546 12 6 0.000000179 -0.000001177 0.000001272 13 6 -0.000000053 0.000000433 0.000000222 14 6 -0.000000120 0.000000982 -0.000002554 15 6 0.000000227 -0.000000979 -0.000001510 16 6 0.000000085 -0.000000655 -0.000000072 17 6 -0.000000375 0.000001860 0.000000480 18 6 0.000000189 -0.000001157 -0.000001525 19 6 0.000000062 -0.000000381 -0.000000109 20 6 -0.000000419 0.000002185 0.000000566 21 6 0.000000178 -0.000001592 0.000003714 22 6 0.000000516 -0.000002528 -0.000001929 23 6 -0.000000201 0.000001074 0.000000261 24 6 0.000000093 -0.000000465 -0.000001305 25 6 -0.000000163 0.000000254 0.000004812 26 6 0.000000184 -0.000001268 -0.000001602 27 6 -0.000000160 0.000000998 -0.000000815 28 6 0.000000150 -0.000000650 -0.000001366 29 6 -0.000000307 0.000001646 -0.000000689 30 6 -0.000000091 0.000000860 -0.000000985 31 6 -0.000000344 0.000001530 -0.000000705 32 1 0.000000245 -0.000001219 -0.000001796 33 1 0.000000227 -0.000001331 0.000001311 34 1 0.000000377 -0.000002249 0.000000948 35 1 -0.000000281 0.000001869 -0.000002211 36 1 -0.000000205 0.000001439 -0.000002518 37 1 -0.000000021 0.000000635 -0.000003682 38 1 -0.000000311 0.000001423 0.000001687 39 1 -0.000000505 0.000002710 0.000000739 40 1 0.000000242 -0.000001243 -0.000000315 41 1 -0.000000614 0.000003298 0.000000805 42 1 0.000000415 -0.000002664 0.000003349 43 1 0.000000649 -0.000003490 -0.000002049 44 1 -0.000000352 0.000001165 0.000005634 45 1 0.000000496 -0.000002413 -0.000001959 46 1 -0.000000264 0.000001645 -0.000000666 47 1 0.000000282 -0.000001280 -0.000001595 48 1 -0.000000497 0.000002803 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000055 Search for a local minimum. Step number 104 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 Trust test= 0.00D+00 RLast= 4.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00046 0.00137 0.00264 0.00337 0.00514 Eigenvalues --- 0.00587 0.00956 0.01304 0.01482 0.01488 Eigenvalues --- 0.01807 0.01904 0.01958 0.02057 0.02067 Eigenvalues --- 0.02125 0.02132 0.02156 0.02162 0.02174 Eigenvalues --- 0.02187 0.02191 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02303 0.02471 Eigenvalues --- 0.02507 0.02723 0.02869 0.03882 0.04796 Eigenvalues --- 0.04891 0.04968 0.05322 0.05599 0.05660 Eigenvalues --- 0.05696 0.05909 0.06144 0.06713 0.06995 Eigenvalues --- 0.07508 0.08172 0.08602 0.09348 0.12390 Eigenvalues --- 0.14657 0.15157 0.15751 0.15972 0.16001 Eigenvalues --- 0.16004 0.16005 0.16008 0.16010 0.16017 Eigenvalues --- 0.16036 0.16111 0.16140 0.17067 0.17385 Eigenvalues --- 0.17974 0.18901 0.20191 0.21983 0.22151 Eigenvalues --- 0.22698 0.22827 0.23402 0.23812 0.24124 Eigenvalues --- 0.24267 0.24644 0.24823 0.24929 0.25027 Eigenvalues --- 0.25138 0.25810 0.25905 0.26292 0.27040 Eigenvalues --- 0.27493 0.28292 0.29144 0.29534 0.30826 Eigenvalues --- 0.32342 0.32928 0.33776 0.34438 0.34492 Eigenvalues --- 0.34534 0.34558 0.34830 0.35067 0.35382 Eigenvalues --- 0.35396 0.35427 0.35471 0.35505 0.35552 Eigenvalues --- 0.35586 0.35630 0.35713 0.36030 0.36095 Eigenvalues --- 0.36287 0.41363 0.42067 0.42355 0.42579 Eigenvalues --- 0.42992 0.44199 0.45001 0.45740 0.46281 Eigenvalues --- 0.46647 0.47132 0.47365 0.47515 0.47648 Eigenvalues --- 0.47821 0.48775 0.49370 0.50502 0.52237 Eigenvalues --- 0.53170 0.54422 0.55949 0.56970 0.61305 Eigenvalues --- 0.64176 0.66369 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-7.29779108D-12. 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=T Rises=F RFO-DIIS coefs: 0.01139 0.98861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 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1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 0.00000 1.89092 A36 1.98158 0.00000 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1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 0.00000 2.14419 A56 2.21148 0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 -0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 -0.00000 0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 0.00000 0.00000 2.09104 A79 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 -0.00000 0.00000 2.09671 A84 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00667 0.00000 -0.00000 0.00000 -0.00000 0.00667 D2 3.12056 -0.00000 0.00000 -0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 -0.00000 0.00000 0.00000 -0.00415 D4 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80053 -0.00000 -0.00000 0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 -0.00000 0.00000 -0.00000 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-3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D26 0.00714 -0.00000 -0.00000 0.00000 -0.00000 0.00714 D27 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 -0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 -0.00000 0.00000 1.25047 D32 -2.98444 -0.00000 0.00000 -0.00000 0.00000 -2.98444 D33 -2.98909 -0.00000 -0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00000 0.00000 -0.81974 D35 1.22853 -0.00000 -0.00000 0.00000 0.00000 1.22853 D36 1.17730 -0.00000 0.00000 -0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 -0.00000 0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 -0.00000 0.00000 -0.88826 D39 1.15919 0.00000 0.00000 -0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 -0.00000 0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 -0.00000 0.00000 -3.07328 D43 1.12530 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0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.820617D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717549 2.571029 2 9 0 -3.569022 -1.119704 1.742114 3 9 0 -7.011746 -1.113240 -1.426512 4 8 0 -0.871376 0.273071 -1.265550 5 7 0 -2.120332 2.042578 0.712824 6 7 0 1.547397 -1.021880 0.237513 7 7 0 -1.811953 2.737054 -0.404591 8 7 0 -3.473016 3.764846 0.721322 9 7 0 8.646055 0.961552 -1.665547 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567465 0.262992 12 6 0 -1.430076 0.804259 1.015054 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524833 -0.929128 15 6 0 0.476069 -1.387614 0.873740 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518172 -0.259368 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181521 20 6 0 -4.850658 -0.472844 -2.110420 21 6 0 -3.111914 2.667141 1.367516 22 6 0 2.402367 -1.318564 2.368222 23 6 0 -5.723344 -0.901792 -1.122335 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653396 3.757819 -0.355648 26 6 0 5.123517 -0.588432 1.258148 27 6 0 4.012546 -0.142364 -0.838924 28 6 0 6.332659 -0.196554 0.707997 29 6 0 5.216849 0.251236 -1.400596 30 6 0 6.386795 0.227268 -0.628475 31 6 0 7.632067 0.631918 -1.200413 32 1 0 -1.531291 -2.011223 1.029336 33 1 0 -0.370853 1.027307 1.166617 34 1 0 -1.849758 0.411546 1.941051 35 1 0 -0.150371 -2.115427 -1.698766 36 1 0 -1.797038 -2.688990 -1.360416 37 1 0 -0.407149 -3.490117 -0.606791 38 1 0 -1.063172 1.229319 -1.327837 39 1 0 -2.812916 0.067731 -2.525794 40 1 0 -5.990691 -1.460197 0.949697 41 1 0 -5.210852 -0.312609 -3.120346 42 1 0 -3.526577 2.297222 2.294936 43 1 0 3.085493 -1.356996 3.204653 44 1 0 -2.666591 4.519259 -1.123470 45 1 0 5.103888 -0.920105 2.290977 46 1 0 3.102761 -0.125643 -1.428308 47 1 0 7.237915 -0.218676 1.305264 48 1 0 5.258029 0.578576 -2.434099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803026 7 N 5.937857 4.750812 6.550338 2.774373 1.351300 8 N 7.162860 4.990998 6.397775 4.786302 2.189984 9 N 9.353282 12.851144 15.796476 9.550680 11.078825 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653842 19 C 6.535787 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143441 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196569 6.605742 25 C 7.079821 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722197 12.439752 6.561248 7.726121 27 C 4.975674 8.068279 11.082548 4.920090 6.692838 28 C 6.079267 9.998244 13.545095 7.484220 8.744529 29 C 6.293516 9.431206 12.304512 6.089762 7.842811 30 C 6.767552 10.322418 13.489060 7.286220 8.801457 31 C 8.192397 11.712858 14.749168 8.511260 10.037914 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447985 3.104779 5.175962 37 H 3.818123 4.597136 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461617 6.134071 4.881018 2.132005 43 H 2.447238 6.817470 11.111317 6.188428 6.698278 44 H 8.013479 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692552 12.674606 7.055234 7.966016 46 H 4.905847 7.453350 10.162608 3.997402 6.047010 47 H 6.778647 10.853229 14.536701 8.521237 9.645778 48 H 7.116990 9.911697 12.426780 6.247275 8.153934 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682338 12.665997 0.000000 10 C 3.231407 2.975143 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425792 4.413726 11.829575 1.535099 14 C 3.026472 5.382755 7.028211 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928537 2.577940 17 C 5.502029 3.708720 4.733287 12.225793 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226300 3.868046 20 C 6.837349 4.737829 5.279648 13.580010 3.844457 21 C 6.049377 2.198897 1.323978 12.262070 3.605417 22 C 2.314934 6.472791 7.941880 7.775209 4.817180 23 C 7.397789 5.390300 5.499142 14.499889 4.333218 24 C 2.453921 6.697907 8.592396 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713775 4.126992 26 C 3.744090 7.869200 9.650885 4.833086 6.837451 27 C 2.830057 6.511872 8.586867 4.834392 5.615305 28 C 4.878652 8.728036 10.575638 3.510944 7.937039 29 C 4.215342 7.521660 9.610502 3.512008 6.907444 30 C 5.072482 8.577215 10.561831 2.592093 7.972803 31 C 6.467294 9.708473 11.697485 1.163263 9.290402 32 H 3.329280 4.968003 6.101487 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451461 2.160266 34 H 4.061701 3.303249 3.920119 11.111802 2.194169 35 H 2.797756 5.289831 7.174566 9.319122 2.831703 36 H 4.064219 5.509607 6.985308 11.066967 2.767778 37 H 3.259646 6.386862 7.987359 10.143906 3.502204 38 H 3.785933 1.919979 4.054047 9.718788 1.934199 39 H 5.275931 3.553409 4.964691 11.525925 2.708999 40 H 7.584333 6.075596 5.804474 15.064485 4.730885 41 H 7.579724 5.313029 5.865503 13.991205 4.713961 42 H 6.402705 3.228132 2.152452 12.870214 4.015214 43 H 3.358863 7.332999 8.684137 7.746894 5.836769 44 H 7.093250 2.103200 2.150051 11.871272 4.960903 45 H 4.108005 8.274646 9.898276 5.633974 7.127675 46 H 2.448950 5.779052 7.937106 5.653882 4.836767 47 H 5.845273 9.672644 11.442616 3.493067 8.914851 48 H 4.844353 7.665675 9.815301 3.495149 7.235763 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704347 8.343388 6.610284 4.731304 27 C 5.221574 5.827132 7.066222 5.376337 4.121958 28 C 7.363542 7.833005 9.447710 7.685372 5.978774 29 C 6.584057 7.093858 8.336231 6.648794 5.507580 30 C 7.546183 8.008594 9.450229 7.707413 6.308817 31 C 8.920648 9.330618 10.749541 9.013529 7.719387 32 H 1.094283 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467614 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359233 6.877071 8.609977 6.919093 4.862493 46 H 4.568267 5.232719 6.222552 4.613631 3.713692 47 H 8.303208 8.732966 10.430744 8.661368 6.875695 48 H 7.046909 7.528502 8.586664 6.976493 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309842 6.821780 4.537022 4.997877 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131699 9.162857 2.511223 10.497469 10.528285 27 C 8.122987 7.588984 2.482009 9.424347 8.960039 28 C 10.328021 10.157966 3.780524 11.686260 11.536307 29 C 9.444119 8.757735 3.762024 10.728454 10.118441 30 C 10.474151 9.982420 4.273626 11.797282 11.356349 31 C 11.819739 11.200307 5.702437 13.128433 12.564515 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624089 5.471833 5.749615 34 H 2.893107 4.123966 4.788858 4.170149 5.118785 35 H 4.556735 3.846055 4.094836 5.575693 4.996022 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706029 4.802242 7.096310 4.396608 5.369694 43 H 7.580031 8.340403 2.220076 8.921446 9.592405 44 H 5.794192 4.896807 7.949800 6.364290 5.537627 45 H 9.253803 9.553514 2.745286 10.622316 10.893362 46 H 7.362261 6.631103 2.669138 8.618332 7.990163 47 H 11.258324 11.187203 4.656185 12.625496 12.564437 48 H 9.784770 8.841076 4.629541 11.014241 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075057 8.853523 0.000000 24 C 7.810695 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934565 0.000000 26 C 8.856244 3.028204 11.109424 1.403498 9.053983 27 C 7.969920 3.776494 9.769576 1.403040 7.738201 28 C 9.891192 4.411627 12.214528 2.425657 9.875099 29 C 9.103150 4.958788 11.004305 2.426308 8.679216 30 C 10.008119 5.219719 12.172680 2.803571 9.708979 31 C 11.232521 6.624901 13.443414 4.232401 10.783118 32 H 4.949730 4.212607 4.840851 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648769 3.870787 34 H 2.647582 4.610457 5.110172 6.051158 4.137416 35 H 6.406698 4.867428 5.732644 4.897981 6.524118 36 H 6.152938 5.780641 4.320490 6.397098 6.580597 37 H 7.008956 4.632464 5.935246 5.357780 7.592185 38 H 3.678261 5.671201 5.128457 5.624172 3.141222 39 H 4.690863 7.285080 3.373465 7.429856 4.283893 40 H 5.049440 8.513266 2.162547 9.985747 6.330021 41 H 5.781466 9.439144 2.145188 9.847409 5.545496 42 H 1.081154 6.944901 5.170804 8.200661 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483303 6.223466 8.496763 1.081442 45 H 9.012243 2.731841 11.352533 2.165179 9.437322 46 H 7.364677 4.040700 8.865447 2.146876 7.026039 47 H 10.744802 5.071702 13.204322 3.408799 10.789308 48 H 9.427106 5.900529 11.158081 3.409678 8.776000 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393764 33 H 5.727748 4.960294 6.829732 6.198007 7.037630 34 H 7.077632 6.511657 8.297117 7.818519 8.630019 35 H 6.236101 4.686383 7.176647 5.873420 7.026257 36 H 7.691769 6.364631 8.751145 7.605338 8.718682 37 H 6.518132 5.549328 7.615854 6.801265 7.744488 38 H 6.947421 5.280479 7.802311 6.356147 7.549518 39 H 8.816787 7.033960 9.704060 8.110294 9.394677 40 H 11.152612 10.246980 12.390326 11.578508 12.591280 41 H 11.227042 9.502891 12.162332 10.583592 11.874608 42 H 9.177475 8.521210 10.292804 9.710330 10.540682 43 H 2.921150 4.322646 4.257229 5.323289 5.301072 44 H 9.614905 8.150004 10.323743 8.968916 10.031451 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354993 3.255476 0.000000 34 H 9.991114 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541087 40 H 13.949174 4.494021 6.149578 4.651186 6.446163 41 H 13.019941 5.800372 6.602955 6.118749 5.556934 42 H 11.811267 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667421 5.392692 5.923644 44 H 11.008165 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841629 5.918564 7.088648 6.704781 46 H 4.597874 5.574035 4.486527 6.014033 3.822991 47 H 2.675311 8.954794 7.711358 9.131659 8.198087 48 H 2.675983 8.049677 6.697076 8.348082 6.086802 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359047 4.690387 43 H 6.815657 5.592483 6.666627 8.346203 9.352679 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005274 6.735989 7.466490 9.319490 11.188406 46 H 5.530225 4.930927 4.381896 6.019726 9.493514 47 H 9.738515 8.532601 8.828247 10.760029 13.291494 48 H 7.848806 7.210240 6.450183 8.087615 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663848 9.210653 2.258229 10.080947 0.000000 46 H 8.486113 7.980034 4.793835 7.413061 4.297529 47 H 13.212367 11.098805 4.705959 11.244822 2.453100 48 H 10.529132 10.123577 6.345225 8.946862 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685017128 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1622 718. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0073 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 0.000000560 -0.000002828 -0.000002037 2 9 0.000000385 -0.000002046 -0.000000439 3 9 -0.000000279 0.000001364 0.000000268 4 8 -0.000000275 0.000001370 0.000000585 5 7 0.000000106 -0.000000850 0.000002756 6 7 -0.000000137 -0.000000287 -0.000001357 7 7 -0.000000169 0.000000367 0.000003539 8 7 0.000000048 -0.000000874 0.000004913 9 7 -0.000000410 0.000002039 -0.000000551 10 6 -0.000000025 0.000000069 0.000000183 11 6 0.000000173 -0.000000330 -0.000001381 12 6 0.000000189 -0.000001196 0.000001284 13 6 -0.000000109 0.000000421 0.000000204 14 6 -0.000000122 0.000000997 -0.000002523 15 6 0.000000213 -0.000000983 -0.000001566 16 6 0.000000172 -0.000000628 -0.000000127 17 6 -0.000000322 0.000001840 0.000000560 18 6 0.000000333 -0.000001140 -0.000001493 19 6 0.000000065 -0.000000371 -0.000000066 20 6 -0.000000393 0.000002194 0.000000530 21 6 0.000000227 -0.000001680 0.000003717 22 6 0.000000477 -0.000002601 -0.000001767 23 6 -0.000000202 0.000001067 0.000000268 24 6 0.000000117 -0.000000463 -0.000001350 25 6 -0.000000177 0.000000302 0.000004807 26 6 0.000000354 -0.000001312 -0.000001570 27 6 -0.000000165 0.000001066 -0.000000912 28 6 0.000000162 -0.000000666 -0.000001434 29 6 -0.000000279 0.000001708 -0.000000663 30 6 -0.000000184 0.000000817 -0.000000884 31 6 -0.000000160 0.000001545 -0.000000792 32 1 0.000000275 -0.000001197 -0.000001853 33 1 0.000000184 -0.000001323 0.000001312 34 1 0.000000388 -0.000002212 0.000000915 35 1 -0.000000291 0.000001845 -0.000002221 36 1 -0.000000197 0.000001430 -0.000002526 37 1 -0.000000028 0.000000641 -0.000003700 38 1 -0.000000291 0.000001414 0.000001667 39 1 -0.000000519 0.000002699 0.000000737 40 1 0.000000229 -0.000001237 -0.000000312 41 1 -0.000000622 0.000003296 0.000000798 42 1 0.000000397 -0.000002663 0.000003366 43 1 0.000000712 -0.000003489 -0.000002004 44 1 -0.000000343 0.000001145 0.000005652 45 1 0.000000481 -0.000002459 -0.000001946 46 1 -0.000000305 0.000001663 -0.000000661 47 1 0.000000265 -0.000001303 -0.000001612 48 1 -0.000000510 0.000002837 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000043 Search for a local minimum. Step number 105 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 Trust test= 0.00D+00 RLast= 3.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00033 0.00274 0.00305 0.00340 0.00504 Eigenvalues --- 0.00592 0.00927 0.01268 0.01479 0.01506 Eigenvalues --- 0.01809 0.01886 0.01954 0.02057 0.02071 Eigenvalues --- 0.02125 0.02131 0.02159 0.02161 0.02177 Eigenvalues --- 0.02186 0.02190 0.02203 0.02212 0.02232 Eigenvalues --- 0.02243 0.02261 0.02268 0.02303 0.02468 Eigenvalues --- 0.02506 0.02725 0.02864 0.03836 0.04764 Eigenvalues --- 0.04880 0.04968 0.05324 0.05590 0.05628 Eigenvalues --- 0.05697 0.05884 0.06159 0.06716 0.06933 Eigenvalues --- 0.07521 0.08169 0.08589 0.09339 0.12273 Eigenvalues --- 0.14319 0.14772 0.15670 0.15971 0.16001 Eigenvalues --- 0.16003 0.16003 0.16007 0.16011 0.16017 Eigenvalues --- 0.16028 0.16100 0.16133 0.17043 0.17309 Eigenvalues --- 0.17945 0.18835 0.19710 0.21569 0.21988 Eigenvalues --- 0.22524 0.22718 0.23385 0.23664 0.24118 Eigenvalues --- 0.24149 0.24646 0.24791 0.24930 0.25024 Eigenvalues --- 0.25136 0.25811 0.25822 0.26100 0.27000 Eigenvalues --- 0.27500 0.28305 0.29214 0.29531 0.30819 Eigenvalues --- 0.32172 0.32874 0.34026 0.34438 0.34496 Eigenvalues --- 0.34533 0.34540 0.34833 0.34965 0.35331 Eigenvalues --- 0.35396 0.35415 0.35451 0.35475 0.35540 Eigenvalues --- 0.35586 0.35634 0.35719 0.36058 0.36080 Eigenvalues --- 0.36394 0.41290 0.41955 0.42091 0.42356 Eigenvalues --- 0.42956 0.43922 0.44960 0.45661 0.46265 Eigenvalues --- 0.46627 0.46864 0.47237 0.47514 0.47603 Eigenvalues --- 0.47824 0.48774 0.49313 0.50010 0.52074 Eigenvalues --- 0.53107 0.54102 0.55800 0.56861 0.61512 Eigenvalues --- 0.64023 0.66461 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.75019549D-12. 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=T Rises=F RFO-DIIS coefs: 0.03176 0.96824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005412 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.012668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717458 2.571042 2 9 0 -3.569025 -1.119726 1.742099 3 9 0 -7.011726 -1.113287 -1.426553 4 8 0 -0.871378 0.273122 -1.265530 5 7 0 -2.120384 2.042584 0.712857 6 7 0 1.547412 -1.021859 0.237510 7 7 0 -1.812020 2.737077 -0.404552 8 7 0 -3.473105 3.764822 0.721371 9 7 0 8.646108 0.961408 -1.665582 10 6 0 -1.558785 -0.215560 -0.141346 11 6 0 -0.888431 -1.567433 0.262990 12 6 0 -1.430104 0.804276 1.015074 13 6 0 -3.037041 -0.461429 -0.474268 14 6 0 -0.806216 -2.524791 -0.929137 15 6 0 0.476079 -1.387570 0.873741 16 6 0 -3.968784 -0.897435 0.469167 17 6 0 -3.518164 -0.259353 -1.770204 18 6 0 2.649635 -0.972604 1.061986 19 6 0 -5.304870 -1.123526 0.181493 20 6 0 -4.850644 -0.472847 -2.110438 21 6 0 -3.111981 2.667118 1.367554 22 6 0 2.402369 -1.318488 2.368232 23 6 0 -5.723330 -0.901820 -1.122364 24 6 0 3.944655 -0.566123 0.496860 25 6 0 -2.653485 3.757824 -0.355598 26 6 0 5.123531 -0.588418 1.258149 27 6 0 4.012577 -0.142405 -0.838943 28 6 0 6.332681 -0.196576 0.707992 29 6 0 5.216889 0.251159 -1.400623 30 6 0 6.386831 0.227199 -0.628495 31 6 0 7.632112 0.631809 -1.200441 32 1 0 -1.531274 -2.011204 1.029330 33 1 0 -0.370886 1.027343 1.166644 34 1 0 -1.849780 0.411544 1.941067 35 1 0 -0.150353 -2.115370 -1.698773 36 1 0 -1.797012 -2.688958 -1.360425 37 1 0 -0.407111 -3.490071 -0.606808 38 1 0 -1.063195 1.229366 -1.327811 39 1 0 -2.812907 0.067765 -2.525793 40 1 0 -5.990682 -1.460252 0.949660 41 1 0 -5.210833 -0.312607 -3.120365 42 1 0 -3.526635 2.297181 2.294971 43 1 0 3.085491 -1.356901 3.204667 44 1 0 -2.666697 4.519271 -1.123413 45 1 0 5.103892 -0.920056 2.290989 46 1 0 3.102796 -0.125693 -1.428333 47 1 0 7.237934 -0.218692 1.305264 48 1 0 5.258079 0.578462 -2.434137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437670 0.000000 3 F 8.751017 4.678951 0.000000 4 O 4.616112 4.273541 6.296978 0.000000 5 N 5.081951 3.627410 6.201760 2.933433 0.000000 6 N 2.562442 5.333976 8.719880 3.128362 4.803072 7 N 5.937822 4.750800 6.550323 2.774377 1.351300 8 N 7.162816 4.990981 6.397762 4.786307 2.189984 9 N 9.353282 12.851183 15.796496 9.550724 11.078956 10 C 3.865268 2.899300 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368323 2.392552 3.840874 12 C 3.678350 2.967377 6.386947 2.407375 1.449562 13 C 5.018803 2.372476 4.138827 2.419867 2.918837 14 C 3.914443 4.091799 6.383426 2.818816 5.028330 15 C 1.750525 4.145920 7.837972 3.024900 4.305051 16 C 5.229841 1.352618 3.591635 3.738088 3.481333 17 C 6.259735 3.616504 3.612793 2.746580 3.663099 18 C 2.538324 6.257470 9.977701 4.400760 5.653877 19 C 6.535782 2.334238 2.345053 4.868301 4.521897 20 C 7.404417 4.111331 2.355449 4.135807 4.663980 21 C 5.965139 3.832670 6.107906 4.205313 1.342362 22 C 1.712523 6.007420 10.152225 5.143429 5.873020 23 C 7.496818 3.590774 1.340602 4.994239 5.001877 24 C 3.979659 7.636261 11.137378 5.196587 6.605808 25 C 7.079782 5.387860 6.623362 4.018337 2.089938 26 C 4.704440 8.722215 12.439758 6.561260 7.726178 27 C 4.975676 8.068310 11.082561 4.920127 6.692942 28 C 6.079266 9.998268 13.545104 7.484241 8.744608 29 C 6.293517 9.431241 12.304528 6.089805 7.842932 30 C 6.767552 10.322451 13.489074 7.286255 8.801565 31 C 8.192397 11.712894 14.749186 8.511300 10.038037 32 H 2.768478 2.335638 6.072312 3.304541 4.108577 33 H 3.280431 3.894759 7.443636 2.595151 2.073012 34 H 3.418343 2.310883 6.349146 3.355397 2.059616 35 H 4.381682 4.951588 6.939504 2.532285 5.194763 36 H 4.783751 3.902329 5.447968 3.104789 5.175959 37 H 3.818157 4.597130 7.066967 3.848516 5.940294 38 H 5.212504 4.606709 6.393965 0.977280 2.437888 39 H 6.469507 4.494079 4.498143 2.323784 3.855950 40 H 6.937093 2.570669 2.609465 5.841141 5.225433 41 H 8.360004 5.195241 2.598711 4.755457 5.458149 42 H 5.871773 3.461606 6.134076 4.881022 2.132005 43 H 2.447238 6.817473 11.111316 6.188412 6.698265 44 H 8.013443 6.389338 7.120173 4.612283 3.131186 45 H 4.435786 8.692563 12.674607 7.055236 7.966047 46 H 4.905850 7.453384 10.162623 3.997451 6.047126 47 H 6.778645 10.853250 14.536710 8.521255 9.645850 48 H 7.116992 9.911738 12.426800 6.247328 8.154075 6 7 8 9 10 6 N 0.000000 7 N 5.082089 0.000000 8 N 6.953563 2.254588 0.000000 9 N 7.612266 10.682493 12.666176 0.000000 10 C 3.231426 2.975142 4.500260 10.385009 0.000000 11 C 2.496324 4.452801 5.943366 10.050964 1.562185 12 C 3.578404 2.428357 3.609010 10.427879 1.547233 13 C 4.673106 3.425781 4.413717 11.829610 1.535099 14 C 3.026456 5.382758 7.028208 10.101603 2.553336 15 C 1.298573 4.886936 6.493567 8.872161 2.558258 16 C 5.522460 4.315633 4.695311 12.928571 2.577939 17 C 5.502035 3.708709 4.733282 12.225822 2.548384 18 C 1.377346 5.984883 7.749011 6.865691 4.442063 19 C 6.853265 5.239056 5.248121 14.226329 3.868046 20 C 6.837353 4.737815 5.279640 13.580033 3.844457 21 C 6.049421 2.198898 1.323978 12.262219 3.605417 22 C 2.314933 6.472790 7.941875 7.775208 4.817175 23 C 7.397794 5.390285 5.499129 14.499912 4.333218 24 C 2.453921 6.697983 8.592477 5.395663 5.551401 25 C 6.390984 1.323776 1.353400 11.713958 4.126990 26 C 3.744089 7.869267 9.650958 4.833085 6.837468 27 C 2.830058 6.511993 8.586993 4.834392 5.615343 28 C 4.878652 8.728129 10.575741 3.510943 7.937064 29 C 4.215343 7.521803 9.610655 3.512008 6.907487 30 C 5.072483 8.577342 10.561972 2.592093 7.972839 31 C 6.467294 9.708616 11.697649 1.163263 9.290442 32 H 3.329278 4.967999 6.101478 10.939748 2.143730 33 H 2.956753 2.732894 4.161229 9.451563 2.160266 34 H 4.061732 3.303249 3.920117 11.111883 2.194169 35 H 2.797743 5.289838 7.174569 9.319088 2.831703 36 H 4.064208 5.509607 6.985301 11.066935 2.767779 37 H 3.259617 6.386866 7.987356 10.143838 3.502204 38 H 3.785963 1.919984 4.054054 9.718872 1.934198 39 H 5.275936 3.553402 4.964692 11.525953 2.709000 40 H 7.584340 6.075580 5.804456 15.064514 4.730884 41 H 7.579726 5.313017 5.865498 13.991224 4.713961 42 H 6.402744 3.228132 2.152452 12.870352 4.015214 43 H 3.358863 7.332989 8.684123 7.746892 5.836760 44 H 7.093303 2.103200 2.150051 11.871474 4.960902 45 H 4.108004 8.274685 9.898317 5.633974 7.127681 46 H 2.448952 5.779187 7.937242 5.653882 4.836813 47 H 5.845273 9.672730 11.442712 3.493067 8.914873 48 H 4.844354 7.665842 9.815483 3.495149 7.235814 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072613 0.000000 15 C 1.505741 2.908212 3.875162 2.487553 0.000000 16 C 3.159110 3.104630 1.395821 3.821698 4.490069 17 C 3.572176 3.639928 1.397055 3.632391 4.921107 18 C 3.675613 4.450143 5.912670 4.279809 2.220806 19 C 4.439440 4.407390 2.451824 4.840964 5.828233 20 C 4.746620 4.806242 2.442609 4.686506 6.173817 21 C 4.908733 2.534390 3.631216 6.127582 5.436775 22 C 3.914509 4.585303 6.196897 4.756346 2.439030 23 C 5.073311 5.090304 2.798235 5.181639 6.530931 24 C 4.941259 5.570868 7.049690 5.332975 3.584387 25 C 5.644150 3.478340 4.238312 6.573629 6.146586 26 C 6.171913 6.704388 8.343401 6.610270 4.731303 27 C 5.221575 5.827209 7.066249 5.376306 4.121959 28 C 7.363542 7.833061 9.447729 7.685352 5.978774 29 C 6.584058 7.093945 8.336263 6.648759 5.507581 30 C 7.546184 8.008671 9.450257 7.707383 6.308818 31 C 8.920648 9.330703 10.749573 9.013496 7.719387 32 H 1.094284 2.817333 2.632479 2.150599 2.107746 33 H 2.795945 1.093012 3.466615 4.147224 2.575839 34 H 2.767035 1.089875 2.829401 4.236645 3.128197 35 H 2.166451 4.186533 3.545123 1.090927 2.745895 36 H 2.172283 4.240318 2.699043 1.092994 3.442681 37 H 2.164430 4.703024 4.013325 1.093136 2.718927 38 H 3.222309 2.409240 2.735578 3.784003 3.750274 39 H 3.762285 3.871993 2.130501 3.646569 4.948966 40 H 5.149366 5.092272 3.427713 5.616210 6.467615 41 H 5.630705 5.713423 3.427732 5.394061 7.032027 42 H 5.101403 2.874429 3.939329 6.406791 5.623078 43 H 4.948722 5.464028 7.198738 5.796351 3.499027 44 H 6.490940 4.461332 5.036458 7.288206 6.982581 45 H 6.359231 6.877091 8.609982 6.919087 4.862491 46 H 4.568270 5.232807 6.222585 4.613594 3.713695 47 H 8.303207 8.733015 10.430760 8.661350 6.875694 48 H 7.046911 7.528601 8.586703 6.976452 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645341 6.824351 0.000000 19 C 1.385280 2.783565 8.004511 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774553 4.309843 6.821815 4.537013 4.997876 22 C 6.661480 7.300762 1.373701 8.013824 8.566200 23 C 2.368844 2.386465 8.653493 1.387193 1.386322 24 C 7.920419 7.805597 1.470261 9.271670 9.174093 25 C 4.907309 4.345858 7.246349 5.580850 5.079916 26 C 9.131713 9.162865 2.511223 10.497480 10.528291 27 C 8.123013 7.589004 2.482009 9.424368 8.960054 28 C 10.328041 10.157979 3.780524 11.686276 11.536318 29 C 9.444150 8.757760 3.762024 10.728479 10.118460 30 C 10.474178 9.982442 4.273626 11.797305 11.356366 31 C 11.819770 11.200333 5.702437 13.128460 12.564536 32 H 2.737831 3.854102 4.308104 3.968228 4.821089 33 H 4.139579 4.492885 3.624126 5.471833 5.749614 34 H 2.893111 4.123971 4.788881 4.170154 5.118791 35 H 4.556725 3.846043 4.094831 5.575679 4.996006 36 H 3.357611 3.005538 5.346645 4.139221 3.846860 37 H 4.534865 4.633539 4.297233 5.496362 5.577592 38 H 4.024283 2.904972 4.934056 5.079951 4.225494 39 H 3.352230 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866933 8.654797 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706026 4.802248 7.096341 4.396606 5.369701 43 H 7.580031 8.340396 2.220076 8.921447 9.592400 44 H 5.794173 4.896792 7.949845 6.364267 5.537606 45 H 9.253810 9.553516 2.745285 10.622321 10.893363 46 H 7.362291 6.631127 2.669139 8.618356 7.990181 47 H 11.258342 11.187216 4.656184 12.625511 12.564447 48 H 9.784806 8.841107 4.629541 11.014271 10.168397 21 22 23 24 25 21 C 0.000000 22 C 6.877097 0.000000 23 C 5.075052 8.853522 0.000000 24 C 7.810766 2.539041 9.808389 0.000000 25 C 2.090242 7.664845 5.632420 7.934649 0.000000 26 C 8.856305 3.028202 11.109431 1.403498 9.054058 27 C 7.970030 3.776495 9.769592 1.403040 7.738333 28 C 9.891279 4.411626 12.214540 2.425657 9.875206 29 C 9.103282 4.958788 11.004326 2.426308 8.679376 30 C 10.008238 5.219718 12.172698 2.803571 9.709124 31 C 11.232658 6.624900 13.443435 4.232401 10.783285 32 H 4.949720 4.212607 4.840853 5.688372 6.038135 33 H 3.200442 3.825922 6.132690 4.648832 3.870788 34 H 2.647580 4.610450 5.110178 6.051201 4.137414 35 H 6.406699 4.867437 5.732628 4.897965 6.524124 36 H 6.152931 5.780646 4.320475 6.397083 6.580593 37 H 7.008952 4.632474 5.935236 5.357744 7.592186 38 H 3.678267 5.671193 5.128451 5.624213 3.141229 39 H 4.690867 7.285072 3.373465 7.429865 4.283888 40 H 5.049430 8.513269 2.162547 9.985761 6.330000 41 H 5.781467 9.439138 2.145188 9.847413 5.545482 42 H 1.081154 6.944891 5.170808 8.200725 3.149823 43 H 7.614222 1.080627 9.824746 2.948848 8.471821 44 H 3.135867 8.483303 6.223442 8.496852 1.081442 45 H 9.012276 2.731839 11.352535 2.165179 9.437366 46 H 7.364797 4.040701 8.865466 2.146876 7.026182 47 H 10.744883 5.071700 13.204332 3.408799 10.789407 48 H 9.427260 5.900529 11.158106 3.409678 8.776190 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141428 8.077000 7.520682 8.393760 33 H 5.727798 4.960387 6.829799 6.198109 7.037719 34 H 7.077667 6.511724 8.297166 7.818595 8.630086 35 H 6.236091 4.686351 7.176631 5.873384 7.026230 36 H 7.691756 6.364605 8.751127 7.605308 8.718657 37 H 6.518103 5.549270 7.615813 6.801200 7.744431 38 H 6.947454 5.280551 7.802359 6.356230 7.549588 39 H 8.816793 7.033980 9.704073 8.110319 9.394697 40 H 11.152623 10.247001 12.390342 11.578533 12.591302 41 H 11.227045 9.502903 12.162340 10.583607 11.874621 42 H 9.177530 8.521310 10.292883 9.710450 10.540791 43 H 2.921148 4.322646 4.257227 5.323289 5.301070 44 H 9.614987 8.150144 10.323859 8.969089 10.031610 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147001 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794133 0.000000 33 H 8.355089 3.255476 0.000000 34 H 9.991190 2.608145 1.779345 0.000000 35 H 8.268138 3.059467 4.258626 4.745712 0.000000 36 H 9.998073 2.498178 4.714955 4.529430 1.776222 37 H 9.053806 2.475427 4.853193 4.878070 1.774292 38 H 8.716747 4.034416 2.596616 3.460218 3.486854 39 H 10.543867 4.313189 4.529718 4.582426 3.541078 40 H 13.949200 4.494021 6.149579 4.651191 6.446148 41 H 13.019957 5.800376 6.602954 6.118755 5.556918 42 H 11.811393 4.913807 3.583903 2.548081 6.842505 43 H 6.635639 5.145359 4.667409 5.392679 5.923655 44 H 11.008350 6.969261 4.765361 5.189587 7.119093 45 H 4.581514 6.841624 5.918590 7.088665 6.704780 46 H 4.597874 5.574035 4.486632 6.014108 3.822948 47 H 2.675311 8.954789 7.711417 9.131702 8.198074 48 H 2.675983 8.049676 6.697190 8.348169 6.086759 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986579 4.819064 0.000000 39 H 3.160640 4.704100 2.417843 0.000000 40 H 4.942983 6.141582 6.058139 4.950946 0.000000 41 H 4.516482 6.284106 4.774288 2.499650 4.300041 42 H 6.419898 7.186379 4.509248 5.359055 4.690383 43 H 6.815664 5.592498 6.666614 8.346193 9.352682 44 H 7.264371 8.337996 3.665579 4.669470 7.148510 45 H 8.005268 6.735976 7.466506 9.319490 11.188412 46 H 5.530195 4.930861 4.381983 6.019750 9.493537 47 H 9.738499 8.532564 8.828290 10.760040 13.291509 48 H 7.848770 7.210164 6.450282 8.087647 11.922293 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484540 7.609210 0.000000 44 H 5.814421 4.166836 9.292435 0.000000 45 H 11.663847 9.210680 2.258226 10.080996 0.000000 46 H 8.486127 7.980142 4.793836 7.413212 4.297530 47 H 13.212374 11.098877 4.705957 11.244931 2.453100 48 H 10.529152 10.123717 6.345224 8.947069 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739927 0.0624894 0.0595338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1670015164 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3154 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3493 3063. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 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 0.000000632 -0.000002865 -0.000002010 2 9 0.000000373 -0.000002024 -0.000000452 3 9 -0.000000253 0.000001395 0.000000297 4 8 -0.000000350 0.000001383 0.000000640 5 7 0.000000177 -0.000000974 0.000002734 6 7 0.000000162 -0.000000218 -0.000001443 7 7 -0.000000168 0.000000294 0.000003607 8 7 0.000000013 -0.000000724 0.000004850 9 7 -0.000000342 0.000002137 -0.000000579 10 6 -0.000000010 0.000000044 0.000000137 11 6 0.000000013 -0.000000195 -0.000001405 12 6 0.000000093 -0.000001111 0.000001242 13 6 -0.000000076 0.000000384 0.000000240 14 6 -0.000000070 0.000001008 -0.000002480 15 6 0.000000130 -0.000001101 -0.000001519 16 6 0.000000104 -0.000000659 -0.000000113 17 6 -0.000000311 0.000001823 0.000000553 18 6 0.000000205 -0.000001042 -0.000001491 19 6 0.000000129 -0.000000346 -0.000000034 20 6 -0.000000413 0.000002183 0.000000550 21 6 0.000000291 -0.000001640 0.000003667 22 6 0.000000534 -0.000002703 -0.000001851 23 6 -0.000000242 0.000001048 0.000000208 24 6 0.000000115 -0.000000469 -0.000001389 25 6 -0.000000203 0.000000290 0.000004834 26 6 0.000000212 -0.000001348 -0.000001595 27 6 -0.000000175 0.000000971 -0.000000696 28 6 0.000000239 -0.000000625 -0.000001423 29 6 -0.000000290 0.000001680 -0.000000737 30 6 -0.000000182 0.000000825 -0.000000873 31 6 -0.000000213 0.000001474 -0.000000771 32 1 0.000000246 -0.000001209 -0.000001825 33 1 0.000000232 -0.000001341 0.000001318 34 1 0.000000398 -0.000002240 0.000000943 35 1 -0.000000267 0.000001857 -0.000002243 36 1 -0.000000204 0.000001444 -0.000002530 37 1 -0.000000018 0.000000646 -0.000003682 38 1 -0.000000249 0.000001379 0.000001668 39 1 -0.000000513 0.000002697 0.000000740 40 1 0.000000202 -0.000001222 -0.000000340 41 1 -0.000000608 0.000003298 0.000000816 42 1 0.000000388 -0.000002701 0.000003382 43 1 0.000000652 -0.000003472 -0.000002033 44 1 -0.000000328 0.000001137 0.000005659 45 1 0.000000479 -0.000002410 -0.000001971 46 1 -0.000000307 0.000001651 -0.000000676 47 1 0.000000261 -0.000001251 -0.000001633 48 1 -0.000000486 0.000002840 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000064 Search for a local minimum. Step number 106 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 3.77D-11 DEPred=-4.01D-11 R=-9.41D-01 Trust test=-9.41D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00033 0.00254 0.00296 0.00315 0.00500 Eigenvalues --- 0.00592 0.00935 0.01256 0.01478 0.01493 Eigenvalues --- 0.01803 0.01889 0.01966 0.02058 0.02072 Eigenvalues --- 0.02125 0.02132 0.02158 0.02166 0.02175 Eigenvalues --- 0.02184 0.02193 0.02203 0.02213 0.02232 Eigenvalues --- 0.02243 0.02261 0.02269 0.02301 0.02474 Eigenvalues --- 0.02506 0.02734 0.02870 0.03871 0.04744 Eigenvalues --- 0.04875 0.04987 0.05328 0.05600 0.05622 Eigenvalues --- 0.05696 0.05812 0.06099 0.06727 0.06931 Eigenvalues --- 0.07425 0.08180 0.08567 0.09318 0.12359 Eigenvalues --- 0.14484 0.15148 0.15559 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16012 0.16016 Eigenvalues --- 0.16042 0.16104 0.16148 0.17021 0.17248 Eigenvalues --- 0.17996 0.18678 0.19913 0.21719 0.21991 Eigenvalues --- 0.22642 0.22770 0.23371 0.23866 0.24119 Eigenvalues --- 0.24167 0.24655 0.24779 0.24929 0.25030 Eigenvalues --- 0.25109 0.25807 0.25876 0.26375 0.26983 Eigenvalues --- 0.27521 0.28292 0.29162 0.29512 0.30750 Eigenvalues --- 0.32234 0.32861 0.33963 0.34434 0.34487 Eigenvalues --- 0.34525 0.34563 0.34839 0.34985 0.35248 Eigenvalues --- 0.35397 0.35413 0.35477 0.35492 0.35537 Eigenvalues --- 0.35585 0.35630 0.35689 0.36016 0.36054 Eigenvalues --- 0.36385 0.41283 0.42036 0.42311 0.42593 Eigenvalues --- 0.42964 0.44115 0.44820 0.45663 0.46272 Eigenvalues --- 0.46657 0.46766 0.47278 0.47550 0.47663 Eigenvalues --- 0.47846 0.48757 0.49161 0.50202 0.52372 Eigenvalues --- 0.53106 0.54139 0.55875 0.56749 0.61162 Eigenvalues --- 0.63874 0.66392 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.76277627D-12. 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: 1.07579 -0.07579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007549 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-3.814086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717574 2.571027 2 9 0 -3.569022 -1.119694 1.742121 3 9 0 -7.011753 -1.113232 -1.426498 4 8 0 -0.871376 0.273053 -1.265557 5 7 0 -2.120316 2.042578 0.712809 6 7 0 1.547393 -1.021885 0.237515 7 7 0 -1.811935 2.737044 -0.404612 8 7 0 -3.472982 3.764860 0.721303 9 7 0 8.646040 0.961598 -1.665533 10 6 0 -1.558781 -0.215596 -0.141358 11 6 0 -0.888448 -1.567474 0.262994 12 6 0 -1.430069 0.804256 1.015044 13 6 0 -3.037045 -0.461443 -0.474261 14 6 0 -0.806248 -2.524848 -0.929122 15 6 0 0.476066 -1.387626 0.873741 16 6 0 -3.968788 -0.897414 0.469189 17 6 0 -3.518176 -0.259378 -1.770195 18 6 0 2.649621 -0.972650 1.061986 19 6 0 -5.304882 -1.123482 0.181531 20 6 0 -4.850664 -0.472850 -2.110414 21 6 0 -3.111889 2.667155 1.367501 22 6 0 2.402366 -1.318586 2.368220 23 6 0 -5.723349 -0.901788 -1.122325 24 6 0 3.944631 -0.566129 0.496868 25 6 0 -2.653367 3.757818 -0.355671 26 6 0 5.123516 -0.588456 1.258142 27 6 0 4.012533 -0.142331 -0.838911 28 6 0 6.332656 -0.196567 0.707994 29 6 0 5.216834 0.251282 -1.400581 30 6 0 6.386784 0.227290 -0.628467 31 6 0 7.632054 0.631954 -1.200402 32 1 0 -1.531296 -2.011227 1.029340 33 1 0 -0.370844 1.027298 1.166607 34 1 0 -1.849752 0.411550 1.941044 35 1 0 -0.150378 -2.115446 -1.698762 36 1 0 -1.797046 -2.689002 -1.360409 37 1 0 -0.407159 -3.490131 -0.606782 38 1 0 -1.063166 1.229303 -1.327848 39 1 0 -2.812920 0.067715 -2.525796 40 1 0 -5.990694 -1.460181 0.949711 41 1 0 -5.210859 -0.312619 -3.120340 42 1 0 -3.526551 2.297245 2.294926 43 1 0 3.085494 -1.357022 3.204650 44 1 0 -2.666559 4.519253 -1.123498 45 1 0 5.103893 -0.920157 2.290962 46 1 0 3.102745 -0.125592 -1.428289 47 1 0 7.237915 -0.218706 1.305255 48 1 0 5.258008 0.578649 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616144 4.273542 6.296977 0.000000 5 N 5.082007 3.627422 6.201768 2.933428 0.000000 6 N 2.562442 5.333958 8.719877 3.128344 4.803012 7 N 5.937871 4.750815 6.550342 2.774370 1.351300 8 N 7.162875 4.991008 6.397791 4.786301 2.189984 9 N 9.353281 12.851133 15.796472 9.550669 11.078784 10 C 3.865296 2.899302 5.673821 1.405392 2.478764 11 C 2.834075 3.094156 6.368326 2.392552 3.840874 12 C 3.678402 2.967379 6.386946 2.407376 1.449562 13 C 5.018820 2.372476 4.138827 2.419867 2.918843 14 C 3.914418 4.091811 6.383442 2.818808 5.028329 15 C 1.750525 4.145914 7.837973 3.024906 4.305044 16 C 5.229852 1.352618 3.591635 3.738087 3.481343 17 C 6.259749 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257453 9.977698 4.400756 5.653833 19 C 6.535789 2.334237 2.345053 4.868300 4.521908 20 C 7.404428 4.111331 2.355449 4.135805 4.663985 21 C 5.965200 3.832692 6.107921 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143447 5.873029 23 C 7.496825 3.590774 1.340602 4.994238 5.001885 24 C 3.979658 7.636233 11.137370 5.196566 6.605722 25 C 7.079836 5.387882 6.623392 4.018329 2.089938 26 C 4.704442 8.722194 12.439753 6.561250 7.726114 27 C 4.975674 8.068267 11.082545 4.920076 6.692795 28 C 6.079267 9.998240 13.545094 7.484218 8.744514 29 C 6.293515 9.431193 12.304508 6.089746 7.842763 30 C 6.767552 10.322409 13.489057 7.286211 8.801423 31 C 8.192396 11.712848 14.749165 8.511250 10.037876 32 H 2.768474 2.335640 6.072309 3.304540 4.108585 33 H 3.280486 3.894757 7.443637 2.595157 2.073012 34 H 3.418400 2.310879 6.349138 3.355398 2.059617 35 H 4.381659 4.951598 6.939527 2.532279 5.194757 36 H 4.783730 3.902348 5.447989 3.104776 5.175963 37 H 3.818111 4.597140 7.066982 3.848511 5.940294 38 H 5.212540 4.606713 6.393973 0.977280 2.437881 39 H 6.469524 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225444 41 H 8.360014 5.195241 2.598711 4.755454 5.458153 42 H 5.871837 3.461627 6.134083 4.881019 2.132005 43 H 2.447238 6.817470 11.111317 6.188435 6.698284 44 H 8.013493 6.389361 7.120212 4.612274 3.131186 45 H 4.435789 8.692554 12.674607 7.055241 7.966026 46 H 4.905846 7.453335 10.162603 3.997379 6.046952 47 H 6.778647 10.853226 14.536701 8.521239 9.645771 48 H 7.116990 9.911682 12.426774 6.247253 8.153872 6 7 8 9 10 6 N 0.000000 7 N 5.082023 0.000000 8 N 6.953499 2.254588 0.000000 9 N 7.612266 10.682293 12.665937 0.000000 10 C 3.231402 2.975142 4.500264 10.384954 0.000000 11 C 2.496325 4.452797 5.943370 10.050964 1.562185 12 C 3.578354 2.428357 3.609010 10.427762 1.547233 13 C 4.673092 3.425793 4.413734 11.829566 1.535099 14 C 3.026477 5.382752 7.028214 10.101651 2.553335 15 C 1.298573 4.886925 6.493561 8.872161 2.558258 16 C 5.522446 4.315649 4.695337 12.928528 2.577940 17 C 5.502027 3.708722 4.733296 12.225788 2.548383 18 C 1.377346 5.984833 7.748957 6.865691 4.442050 19 C 6.853256 5.239074 5.248152 14.226293 3.868047 20 C 6.837348 4.737832 5.279660 13.580006 3.844457 21 C 6.049363 2.198897 1.323978 12.262019 3.605420 22 C 2.314934 6.472795 7.941882 7.775208 4.817184 23 C 7.397788 5.390304 5.499157 14.499884 4.333219 24 C 2.453921 6.697885 8.592370 5.395663 5.551373 25 C 6.390917 1.323776 1.353400 11.713718 4.126993 26 C 3.744089 7.869193 9.650873 4.833085 6.837450 27 C 2.830057 6.511824 8.586812 4.834392 5.615291 28 C 4.878652 8.728020 10.575614 3.510943 7.937035 29 C 4.215342 7.521607 9.610438 3.512008 6.907429 30 C 5.072482 8.577178 10.561784 2.592093 7.972793 31 C 6.467294 9.708430 11.697430 1.163263 9.290391 32 H 3.329281 4.968003 6.101493 10.939753 2.143730 33 H 2.956687 2.732893 4.161226 9.451430 2.160266 34 H 4.061692 3.303249 3.920119 11.111778 2.194168 35 H 2.797761 5.289826 7.174567 9.319135 2.831702 36 H 4.064223 5.509605 6.985315 11.066979 2.767778 37 H 3.259654 6.386859 7.987363 10.143927 3.502204 38 H 3.785924 1.919975 4.054045 9.718764 1.934199 39 H 5.275930 3.553409 4.964697 11.525921 2.708999 40 H 7.584331 6.075600 5.804489 15.064478 4.730885 41 H 7.579724 5.313032 5.865515 13.991203 4.713960 42 H 6.402692 3.228132 2.152453 12.870165 4.015217 43 H 3.358863 7.333005 8.684141 7.746893 5.836772 44 H 7.093233 2.103200 2.150051 11.871209 4.960904 45 H 4.108003 8.274655 9.898283 5.633974 7.127679 46 H 2.448951 5.778986 7.937036 5.653883 4.836746 47 H 5.845272 9.672636 11.442601 3.493067 8.914850 48 H 4.844354 7.665604 9.815220 3.495149 7.235744 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487552 0.000000 16 C 3.159112 3.104631 1.395820 3.821710 4.490066 17 C 3.572177 3.639927 1.397055 3.632398 4.921109 18 C 3.675613 4.450109 5.912660 4.279819 2.220806 19 C 4.439442 4.407390 2.451825 4.840979 5.828231 20 C 4.746622 4.806241 2.442609 4.686517 6.173819 21 C 4.908738 2.534391 3.631228 6.127589 5.436770 22 C 3.914509 4.585314 6.196902 4.756336 2.439030 23 C 5.073314 5.090304 2.798236 5.181654 6.530931 24 C 4.941259 5.570804 7.049670 5.332999 3.584387 25 C 5.644150 3.478340 4.238329 6.573628 6.146577 26 C 6.171913 6.704344 8.343387 6.610283 4.731303 27 C 5.221575 5.827100 7.066212 5.376353 4.121958 28 C 7.363542 7.832995 9.447707 7.685375 5.978774 29 C 6.584058 7.093824 8.336220 6.648810 5.507580 30 C 7.546184 8.008571 9.450222 7.707423 6.308817 31 C 8.920648 9.330593 10.749533 9.013541 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767037 1.089875 2.829396 4.236648 3.128194 35 H 2.166451 4.186528 3.545134 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718926 38 H 3.222308 2.409238 2.735586 3.783997 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149369 5.092273 3.427713 5.616227 6.467613 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101410 2.874430 3.939336 6.406802 5.623076 43 H 4.948722 5.464046 7.198745 5.796339 3.499027 44 H 6.490939 4.461331 5.036477 7.288203 6.982570 45 H 6.359232 6.877080 8.609980 6.919085 4.862492 46 H 4.568269 5.232676 6.222538 4.613656 3.713693 47 H 8.303208 8.732962 10.430743 8.661367 6.875695 48 H 7.046910 7.528459 8.586650 6.976516 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774572 4.309850 6.821768 4.537033 4.997886 22 C 6.661479 7.300769 1.373701 8.013822 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805585 1.470261 9.271653 9.174084 25 C 4.907333 4.345876 7.246293 5.580879 5.079940 26 C 9.131697 9.162858 2.511223 10.497468 10.528286 27 C 8.122977 7.588977 2.482009 9.424340 8.960034 28 C 10.328018 10.157965 3.780524 11.686257 11.536307 29 C 9.444108 8.757727 3.762024 10.728446 10.118435 30 C 10.474143 9.982416 4.273626 11.797277 11.356346 31 C 11.819730 11.200302 5.702437 13.128427 12.564511 32 H 2.737830 3.854097 4.308106 3.968226 4.821085 33 H 4.139578 4.492888 3.624079 5.471833 5.749616 34 H 2.893105 4.123964 4.788853 4.170147 5.118783 35 H 4.556739 3.846058 4.094838 5.575698 4.996025 36 H 3.357630 3.005543 5.346654 4.139244 3.846871 37 H 4.534875 4.633543 4.297254 5.496376 5.577600 38 H 4.024290 2.904982 4.934033 5.079958 4.225503 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706040 4.802249 7.096299 4.396620 5.369703 43 H 7.580031 8.340406 2.220076 8.921446 9.592406 44 H 5.794199 4.896814 7.949787 6.364300 5.537636 45 H 9.253805 9.553518 2.745285 10.622317 10.893365 46 H 7.362248 6.631093 2.669138 8.618323 7.990155 47 H 11.258323 11.187205 4.656185 12.625495 12.564438 48 H 9.784756 8.841065 4.629541 11.014231 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075068 8.853523 0.000000 24 C 7.810672 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632449 7.934540 0.000000 26 C 8.856233 3.028204 11.109424 1.403498 9.053972 27 C 7.969872 3.776493 9.769570 1.403040 7.738146 28 C 9.891172 4.411627 12.214527 2.425657 9.875077 29 C 9.103096 4.958787 11.004299 2.426309 8.679153 30 C 10.008078 5.219718 12.172676 2.803571 9.708933 31 C 11.232474 6.624900 13.443409 4.232401 10.783065 32 H 4.949736 4.212607 4.840849 5.688375 6.038144 33 H 3.200440 3.825931 6.132690 4.648751 3.870786 34 H 2.647583 4.610462 5.110170 6.051146 4.137416 35 H 6.406699 4.867425 5.732648 4.897986 6.524116 36 H 6.152945 5.780638 4.320495 6.397103 6.580599 37 H 7.008960 4.632459 5.935249 5.357789 7.592185 38 H 3.678260 5.671205 5.128460 5.624161 3.141219 39 H 4.690868 7.285083 3.373465 7.429855 4.283896 40 H 5.049452 8.513265 2.162546 9.985743 6.330030 41 H 5.781474 9.439145 2.145188 9.847409 5.545504 42 H 1.081154 6.944903 5.170816 8.200639 3.149823 43 H 7.614241 1.080627 9.824748 2.948849 8.471836 44 H 3.135868 8.483305 6.223477 8.496736 1.081442 45 H 9.012251 2.731842 11.352535 2.165179 9.437331 46 H 7.364615 4.040699 8.865440 2.146876 7.025967 47 H 10.744790 5.071702 13.204322 3.408799 10.789295 48 H 9.427036 5.900528 11.158073 3.409678 8.775918 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809050 6.141431 8.077004 7.520686 8.393765 33 H 5.727743 4.960255 6.829721 6.197967 7.037602 34 H 7.077630 6.511630 8.297109 7.818490 8.629998 35 H 6.236099 4.686401 7.176649 5.873438 7.026267 36 H 7.691768 6.364645 8.751147 7.605353 8.718692 37 H 6.518131 5.549354 7.615859 6.801293 7.744505 38 H 6.947418 5.280450 7.802303 6.356116 7.549498 39 H 8.816789 7.033954 9.704061 8.110287 9.394673 40 H 11.152610 10.246973 12.390323 11.578500 12.591274 41 H 11.227044 9.502888 12.162333 10.583588 11.874606 42 H 9.177465 8.521165 10.292784 9.710279 10.540643 43 H 2.921151 4.322645 4.257230 5.323288 5.301071 44 H 9.614894 8.149946 10.323719 8.968848 10.031402 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084760 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354963 3.255476 0.000000 34 H 9.991091 2.608154 1.779345 0.000000 35 H 8.268180 3.059467 4.258613 4.745711 0.000000 36 H 9.998114 2.498180 4.714950 4.529437 1.776222 37 H 9.053889 2.475426 4.853183 4.878073 1.774293 38 H 8.716645 4.034416 2.596616 3.460216 3.486848 39 H 10.543838 4.313183 4.529721 4.582420 3.541089 40 H 13.949167 4.494020 6.149578 4.651184 6.446168 41 H 13.019938 5.800370 6.602956 6.118747 5.556937 42 H 11.811222 4.913825 3.583902 2.548084 6.842509 43 H 6.635640 5.145358 4.667427 5.392699 5.923641 44 H 11.008108 6.969269 4.765358 5.189588 7.119082 45 H 4.581514 6.841627 5.918573 7.088658 6.704773 46 H 4.597874 5.574038 4.486475 6.013996 3.823020 47 H 2.675311 8.954794 7.711353 9.131656 8.198086 48 H 2.675983 8.049680 6.697027 8.348044 6.086827 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819059 0.000000 39 H 3.160635 4.704101 2.417852 0.000000 40 H 4.943009 6.141598 6.058146 4.950945 0.000000 41 H 4.516490 6.284114 4.774297 2.499650 4.300041 42 H 6.419916 7.186392 4.509241 5.359052 4.690400 43 H 6.815654 5.592476 6.666632 8.346207 9.352678 44 H 7.264374 8.337992 3.665570 4.669482 7.148545 45 H 8.005266 6.735977 7.466497 9.319495 11.188407 46 H 5.530247 4.930965 4.381853 6.019716 9.493505 47 H 9.738514 8.532600 8.828244 10.760031 13.291492 48 H 7.848827 7.210276 6.450141 8.087604 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484548 7.609232 0.000000 44 H 5.814450 4.166837 9.292448 0.000000 45 H 11.663851 9.210660 2.258232 10.080955 0.000000 46 H 8.486108 7.979977 4.793833 7.412985 4.297529 47 H 13.212369 11.098792 4.705960 11.244808 2.453100 48 H 10.529126 10.123512 6.345223 8.946772 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739904 0.0624903 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687061853 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000001 0.000002 0.000002 Rot= 1.000000 -0.000002 0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3394 3178. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 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 0.000000436 -0.000002861 -0.000001987 2 9 0.000000414 -0.000002079 -0.000000415 3 9 -0.000000244 0.000001353 0.000000277 4 8 -0.000000153 0.000001310 0.000000449 5 7 0.000000054 -0.000000764 0.000003019 6 7 0.000000125 -0.000000207 -0.000001290 7 7 -0.000000089 0.000000357 0.000003377 8 7 -0.000000014 -0.000001143 0.000005113 9 7 -0.000000453 0.000001997 -0.000000569 10 6 -0.000000023 0.000000086 0.000000301 11 6 0.000000118 -0.000000403 -0.000001555 12 6 0.000000222 -0.000001284 0.000001316 13 6 -0.000000086 0.000000493 0.000000035 14 6 -0.000000142 0.000000929 -0.000002634 15 6 0.000000314 -0.000000895 -0.000001394 16 6 0.000000099 -0.000000649 -0.000000031 17 6 -0.000000308 0.000001834 0.000000570 18 6 0.000000148 -0.000001252 -0.000001671 19 6 0.000000079 -0.000000383 -0.000000074 20 6 -0.000000454 0.000002174 0.000000581 21 6 0.000000139 -0.000001601 0.000003533 22 6 0.000000529 -0.000002472 -0.000001767 23 6 -0.000000180 0.000001114 0.000000209 24 6 0.000000164 -0.000000432 -0.000001280 25 6 -0.000000149 0.000000392 0.000004871 26 6 0.000000292 -0.000001250 -0.000001609 27 6 -0.000000216 0.000001034 -0.000000959 28 6 0.000000029 -0.000000663 -0.000001260 29 6 -0.000000346 0.000001645 -0.000000617 30 6 -0.000000153 0.000000865 -0.000001011 31 6 -0.000000036 0.000001573 -0.000000778 32 1 0.000000256 -0.000001204 -0.000001789 33 1 0.000000200 -0.000001367 0.000001280 34 1 0.000000379 -0.000002193 0.000000911 35 1 -0.000000305 0.000001866 -0.000002172 36 1 -0.000000195 0.000001441 -0.000002506 37 1 -0.000000043 0.000000635 -0.000003685 38 1 -0.000000385 0.000001456 0.000001669 39 1 -0.000000481 0.000002711 0.000000751 40 1 0.000000250 -0.000001247 -0.000000307 41 1 -0.000000632 0.000003300 0.000000791 42 1 0.000000445 -0.000002567 0.000003275 43 1 0.000000711 -0.000003509 -0.000002030 44 1 -0.000000356 0.000001187 0.000005621 45 1 0.000000494 -0.000002448 -0.000001950 46 1 -0.000000273 0.000001614 -0.000000657 47 1 0.000000317 -0.000001286 -0.000001594 48 1 -0.000000500 0.000002795 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000054 Search for a local minimum. Step number 107 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= 1.46D-11 DEPred=-3.81D-11 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00176 0.00306 0.00334 0.00495 Eigenvalues --- 0.00566 0.00926 0.01219 0.01473 0.01490 Eigenvalues --- 0.01802 0.01876 0.01960 0.02058 0.02064 Eigenvalues --- 0.02125 0.02132 0.02156 0.02164 0.02174 Eigenvalues --- 0.02187 0.02189 0.02203 0.02212 0.02231 Eigenvalues --- 0.02242 0.02261 0.02269 0.02300 0.02470 Eigenvalues --- 0.02506 0.02737 0.02863 0.03887 0.04795 Eigenvalues --- 0.04882 0.04962 0.05309 0.05596 0.05635 Eigenvalues --- 0.05698 0.05814 0.05912 0.06659 0.06980 Eigenvalues --- 0.07348 0.08107 0.08337 0.09339 0.12356 Eigenvalues --- 0.14631 0.15264 0.15661 0.15965 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16018 Eigenvalues --- 0.16035 0.16101 0.16143 0.16948 0.17269 Eigenvalues --- 0.18003 0.18813 0.20097 0.21947 0.21986 Eigenvalues --- 0.22642 0.22809 0.23361 0.23730 0.24152 Eigenvalues --- 0.24212 0.24615 0.24782 0.24927 0.25027 Eigenvalues --- 0.25131 0.25730 0.25845 0.26176 0.26990 Eigenvalues --- 0.27437 0.28411 0.29088 0.29500 0.30522 Eigenvalues --- 0.32219 0.32944 0.33874 0.34435 0.34482 Eigenvalues --- 0.34522 0.34544 0.34835 0.35004 0.35295 Eigenvalues --- 0.35396 0.35416 0.35473 0.35488 0.35545 Eigenvalues --- 0.35585 0.35627 0.35658 0.36015 0.36086 Eigenvalues --- 0.36336 0.41299 0.41999 0.42327 0.42560 Eigenvalues --- 0.42985 0.43924 0.44882 0.45747 0.46293 Eigenvalues --- 0.46634 0.46941 0.47304 0.47456 0.47612 Eigenvalues --- 0.47813 0.48712 0.49284 0.49958 0.52349 Eigenvalues --- 0.53073 0.54269 0.55899 0.56817 0.61153 Eigenvalues --- 0.63954 0.66350 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.98744957D-12. 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=T Rises=F RFO-DIIS coefs: 0.52425 0.47575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 0.00000 -0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 -0.00000 0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 -0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 0.00000 -0.00000 0.00000 0.00000 3.12056 D3 -0.00414 -0.00000 -0.00000 0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80052 -0.00000 -0.00001 0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 -0.00001 0.00000 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0.00000 -3.07328 D43 1.12529 0.00000 0.00000 -0.00000 0.00000 1.12529 D44 -0.97468 0.00000 0.00000 -0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00001 -0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00001 -0.00000 0.00000 -3.05196 D47 1.13125 -0.00000 0.00000 -0.00000 0.00000 1.13126 D48 -3.09630 -0.00000 -0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 0.00000 -0.00000 0.00000 0.05106 D50 1.12689 -0.00000 -0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 0.00000 -0.00000 0.00000 -0.00000 -0.98570 D53 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 -0.00000 0.00000 0.00000 1.12716 D55 -0.97565 0.00000 -0.00000 0.00000 0.00000 -0.97565 D56 -3.06428 0.00000 -0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 -0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 -0.00000 0.00000 0.00000 3.10893 D59 1.02030 0.00000 -0.00000 0.00000 0.00000 1.02030 D60 -3.11789 -0.00000 -0.00000 0.00000 0.00000 -3.11789 D61 1.06248 -0.00000 -0.00000 0.00000 0.00000 1.06248 D62 -1.02615 -0.00000 -0.00000 0.00000 0.00000 -1.02615 D63 1.93420 -0.00000 -0.00003 0.00001 -0.00002 1.93419 D64 -1.23863 -0.00000 -0.00003 0.00001 -0.00002 -1.23864 D65 -2.16754 -0.00000 -0.00002 0.00001 -0.00002 -2.16756 D66 0.94281 -0.00000 -0.00003 0.00001 -0.00002 0.94279 D67 -0.10383 -0.00000 -0.00002 0.00001 -0.00002 -0.10385 D68 3.00652 -0.00000 -0.00003 0.00001 -0.00001 3.00651 D69 -0.00043 -0.00000 0.00000 -0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 -0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 -0.00000 0.00000 -0.00000 0.00734 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 -0.00000 0.00000 -3.12887 D77 -3.13852 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 -0.00000 0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 -0.00000 0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 -0.00000 -0.00000 -0.00000 -3.13688 D87 3.13933 0.00000 0.00001 -0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00131 D89 -3.05958 -0.00000 -0.00001 -0.00001 -0.00002 -3.05959 D90 0.08258 -0.00000 -0.00001 -0.00001 -0.00002 0.08256 D91 0.08555 -0.00000 -0.00001 -0.00001 -0.00002 0.08553 D92 -3.05548 -0.00000 -0.00001 -0.00001 -0.00002 -3.05550 D93 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13797 D101 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 -0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 -0.00000 -0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 0.00000 -0.00000 -0.00000 -0.00000 -3.13159 D105 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13809 D106 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00000 0.00000 0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.609362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717543 2.571030 2 9 0 -3.569023 -1.119706 1.742113 3 9 0 -7.011745 -1.113242 -1.426515 4 8 0 -0.871376 0.273074 -1.265548 5 7 0 -2.120334 2.042578 0.712827 6 7 0 1.547398 -1.021879 0.237513 7 7 0 -1.811955 2.737056 -0.404587 8 7 0 -3.473020 3.764844 0.721325 9 7 0 8.646058 0.961543 -1.665550 10 6 0 -1.558782 -0.215586 -0.141354 11 6 0 -0.888443 -1.567463 0.262992 12 6 0 -1.430078 0.804259 1.015055 13 6 0 -3.037043 -0.461437 -0.474263 14 6 0 -0.806239 -2.524831 -0.929128 15 6 0 0.476070 -1.387612 0.873740 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518172 -0.259367 -1.770198 18 6 0 2.649625 -0.972638 1.061985 19 6 0 -5.304878 -1.123493 0.181519 20 6 0 -4.850657 -0.472843 -2.110421 21 6 0 -3.111919 2.667139 1.367518 22 6 0 2.402367 -1.318560 2.368223 23 6 0 -5.723343 -0.901793 -1.122337 24 6 0 3.944637 -0.566127 0.496866 25 6 0 -2.653399 3.757820 -0.355644 26 6 0 5.123518 -0.588429 1.258148 27 6 0 4.012548 -0.142367 -0.838925 28 6 0 6.332660 -0.196554 0.707997 29 6 0 5.216851 0.251230 -1.400598 30 6 0 6.386797 0.227264 -0.628477 31 6 0 7.632070 0.631912 -1.200416 32 1 0 -1.531290 -2.011222 1.029336 33 1 0 -0.370855 1.027308 1.166620 34 1 0 -1.849760 0.411545 1.941052 35 1 0 -0.150370 -2.115424 -1.698766 36 1 0 -1.797037 -2.688988 -1.360416 37 1 0 -0.407147 -3.490114 -0.606792 38 1 0 -1.063172 1.229322 -1.327834 39 1 0 -2.812915 0.067734 -2.525794 40 1 0 -5.990691 -1.460201 0.949694 41 1 0 -5.210851 -0.312608 -3.120347 42 1 0 -3.526582 2.297218 2.294937 43 1 0 3.085493 -1.356990 3.204654 44 1 0 -2.666595 4.519261 -1.123466 45 1 0 5.103888 -0.920099 2.290978 46 1 0 3.102763 -0.125648 -1.428310 47 1 0 7.237915 -0.218674 1.305265 48 1 0 5.258032 0.578567 -2.434102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719878 3.128348 4.803029 7 N 5.937854 4.750812 6.550339 2.774373 1.351300 8 N 7.162857 4.990997 6.397774 4.786301 2.189984 9 N 9.353282 12.851146 15.796476 9.550683 11.078832 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653844 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832683 6.107908 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143440 5.873024 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636241 11.137371 5.196570 6.605745 25 C 7.079818 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722198 12.439752 6.561248 7.726123 27 C 4.975674 8.068281 11.082549 4.920092 6.692844 28 C 6.079267 9.998246 13.545095 7.484221 8.744533 29 C 6.293516 9.431208 12.304512 6.089764 7.842818 30 C 6.767552 10.322421 13.489060 7.286222 8.801463 31 C 8.192397 11.712861 14.749169 8.511262 10.037921 32 H 2.768475 2.335638 6.072311 3.304540 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418382 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939521 2.532281 5.194759 36 H 4.783737 3.902342 5.447984 3.104780 5.175961 37 H 3.818125 4.597135 7.066978 3.848513 5.940294 38 H 5.212529 4.606712 6.393971 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461616 6.134070 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188427 6.698277 44 H 8.013476 6.389355 7.120201 4.612277 3.131186 45 H 4.435789 8.692553 12.674605 7.055233 7.966016 46 H 4.905847 7.453352 10.162609 3.997405 6.047018 47 H 6.778647 10.853230 14.536701 8.521238 9.645781 48 H 7.116990 9.911700 12.426780 6.247278 8.153943 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682346 12.666007 0.000000 10 C 3.231408 2.975144 4.500261 10.384968 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427795 1.547233 13 C 4.673095 3.425792 4.413725 11.829577 1.535099 14 C 3.026471 5.382756 7.028210 10.101636 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522450 4.315647 4.695325 12.928539 2.577940 17 C 5.502029 3.708721 4.733286 12.225795 2.548383 18 C 1.377346 5.984843 7.748972 6.865692 4.442053 19 C 6.853258 5.239071 5.248137 14.226302 3.868046 20 C 6.837349 4.737830 5.279646 13.580011 3.844457 21 C 6.049380 2.198897 1.323978 12.262079 3.605417 22 C 2.314933 6.472789 7.941879 7.775209 4.817180 23 C 7.397790 5.390301 5.499141 14.499890 4.333218 24 C 2.453921 6.697909 8.592400 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713785 4.126992 26 C 3.744089 7.869201 9.650888 4.833086 6.837451 27 C 2.830057 6.511878 8.586875 4.834392 5.615307 28 C 4.878652 8.728039 10.575643 3.510944 7.937040 29 C 4.215341 7.521668 9.610511 3.512008 6.907447 30 C 5.072482 8.577221 10.561839 2.592093 7.972805 31 C 6.467294 9.708480 11.697495 1.163263 9.290404 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161228 9.451468 2.160266 34 H 4.061703 3.303249 3.920119 11.111808 2.194168 35 H 2.797755 5.289832 7.174566 9.319119 2.831703 36 H 4.064219 5.509608 6.985307 11.066965 2.767778 37 H 3.259645 6.386863 7.987359 10.143902 3.502204 38 H 3.785934 1.919979 4.054046 9.718792 1.934199 39 H 5.275931 3.553409 4.964690 11.525926 2.708999 40 H 7.584333 6.075596 5.804474 15.064487 4.730885 41 H 7.579724 5.313030 5.865502 13.991205 4.713961 42 H 6.402708 3.228132 2.152452 12.870223 4.015213 43 H 3.358863 7.332996 8.684136 7.746894 5.836768 44 H 7.093252 2.103200 2.150051 11.871281 4.960903 45 H 4.108005 8.274644 9.898276 5.633974 7.127675 46 H 2.448950 5.779060 7.937115 5.653883 4.836770 47 H 5.845273 9.672646 11.442620 3.493067 8.914852 48 H 4.844353 7.665684 9.815312 3.495149 7.235767 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704349 8.343388 6.610283 4.731304 27 C 5.221574 5.827137 7.066223 5.376335 4.121957 28 C 7.363542 7.833008 9.447711 7.685371 5.978774 29 C 6.584057 7.093863 8.336232 6.648791 5.507580 30 C 7.546183 8.008599 9.450230 7.707411 6.308817 31 C 8.920648 9.330624 10.749543 9.013527 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735584 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464039 7.198743 5.796343 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359233 6.877071 8.609976 6.919094 4.862493 46 H 4.568267 5.232725 6.222554 4.613627 3.713692 47 H 8.303208 8.732968 10.430744 8.661368 6.875695 48 H 7.046909 7.528509 8.586667 6.976490 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309841 6.821782 4.537021 4.997875 22 C 6.661479 7.300766 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345869 7.246307 5.580870 5.079931 26 C 9.131699 9.162857 2.511223 10.497469 10.528285 27 C 8.122988 7.588985 2.482009 9.424348 8.960040 28 C 10.328022 10.157966 3.780524 11.686260 11.536307 29 C 9.444121 8.757736 3.762024 10.728455 10.118441 30 C 10.474153 9.982421 4.273626 11.797284 11.356350 31 C 11.819741 11.200308 5.702438 13.128435 12.564516 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624090 5.471832 5.749615 34 H 2.893106 4.123966 4.788860 4.170149 5.118785 35 H 4.556735 3.846055 4.094836 5.575692 4.996021 36 H 3.357624 3.005542 5.346651 4.139238 3.846869 37 H 4.534871 4.633542 4.297250 5.496371 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802241 7.096313 4.396606 5.369693 43 H 7.580031 8.340402 2.220076 8.921446 9.592404 44 H 5.794192 4.896807 7.949800 6.364291 5.537627 45 H 9.253803 9.553514 2.745286 10.622316 10.893361 46 H 7.362263 6.631104 2.669138 8.618334 7.990163 47 H 11.258325 11.187204 4.656185 12.625497 12.564437 48 H 9.784772 8.841077 4.629541 11.014243 10.168374 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810699 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632439 7.934568 0.000000 26 C 8.856246 3.028204 11.109424 1.403498 9.053985 27 C 7.969927 3.776494 9.769576 1.403040 7.738208 28 C 9.891197 4.411627 12.214528 2.425657 9.875103 29 C 9.103158 4.958788 11.004306 2.426309 8.679225 30 C 10.008126 5.219719 12.172681 2.803571 9.708986 31 C 11.232529 6.624901 13.443415 4.232401 10.783126 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825925 6.132690 4.648772 3.870786 34 H 2.647582 4.610457 5.110172 6.051161 4.137416 35 H 6.406697 4.867428 5.732643 4.897980 6.524118 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632465 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141222 39 H 4.690862 7.285079 3.373465 7.429856 4.283892 40 H 5.049440 8.513266 2.162547 9.985748 6.330021 41 H 5.781465 9.439143 2.145188 9.847409 5.545496 42 H 1.081154 6.944901 5.170803 8.200666 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471829 44 H 3.135867 8.483301 6.223467 8.496766 1.081442 45 H 9.012244 2.731841 11.352533 2.165179 9.437321 46 H 7.364685 4.040700 8.865448 2.146876 7.026047 47 H 10.744806 5.071702 13.204322 3.408799 10.789310 48 H 9.427116 5.900529 11.158082 3.409678 8.776011 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393763 33 H 5.727750 4.960300 6.829736 6.198014 7.037635 34 H 7.077634 6.511662 8.297120 7.818524 8.630024 35 H 6.236100 4.686381 7.176646 5.873417 7.026255 36 H 7.691768 6.364629 8.751144 7.605335 8.718681 37 H 6.518131 5.549324 7.615852 6.801261 7.744485 38 H 6.947421 5.280483 7.802312 6.356151 7.549521 39 H 8.816787 7.033961 9.704060 8.110295 9.394677 40 H 11.152612 10.246981 12.390327 11.578509 12.591281 41 H 11.227042 9.502892 12.162332 10.583592 11.874608 42 H 9.177479 8.521217 10.292809 9.710338 10.540690 43 H 2.921150 4.322646 4.257229 5.323290 5.301072 44 H 9.614907 8.150011 10.323746 8.968924 10.031458 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354999 3.255475 0.000000 34 H 9.991120 2.608150 1.779345 0.000000 35 H 8.268166 3.059467 4.258617 4.745711 0.000000 36 H 9.998101 2.498180 4.714951 4.529434 1.776222 37 H 9.053866 2.475426 4.853186 4.878072 1.774293 38 H 8.716672 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313185 4.529720 4.582422 3.541087 40 H 13.949176 4.494021 6.149578 4.651186 6.446162 41 H 13.019941 5.800373 6.602955 6.118749 5.556933 42 H 11.811276 4.913817 3.583906 2.548084 6.842505 43 H 6.635641 5.145359 4.667420 5.392692 5.923644 44 H 11.008174 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841629 5.918563 7.088649 6.704781 46 H 4.597875 5.574034 4.486535 6.014039 3.822987 47 H 2.675311 8.954793 7.711361 9.131661 8.198086 48 H 2.675983 8.049677 6.697085 8.348088 6.086799 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943001 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509242 5.359046 4.690385 43 H 6.815657 5.592484 6.666625 8.346202 9.352679 44 H 7.264373 8.337994 3.665572 4.669478 7.148536 45 H 8.005274 6.735990 7.466489 9.319489 11.188406 46 H 5.530222 4.930922 4.381901 6.019727 9.493516 47 H 9.738514 8.532600 8.828248 10.760029 13.291495 48 H 7.848803 7.210234 6.450189 8.087616 11.922265 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663847 9.210655 2.258228 10.080945 0.000000 46 H 8.486113 7.980042 4.793835 7.413069 4.297529 47 H 13.212367 11.098809 4.705959 11.244824 2.453100 48 H 10.529132 10.123587 6.345225 8.946873 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684396625 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2016 881. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 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 0.000000588 -0.000002865 -0.000001929 2 9 0.000000382 -0.000002054 -0.000000443 3 9 -0.000000252 0.000001373 0.000000275 4 8 -0.000000260 0.000001361 0.000000584 5 7 0.000000258 -0.000000927 0.000002658 6 7 0.000000032 -0.000000236 -0.000001325 7 7 -0.000000255 0.000000402 0.000003567 8 7 0.000000083 -0.000000782 0.000004841 9 7 -0.000000334 0.000002072 -0.000000577 10 6 -0.000000019 0.000000110 0.000000145 11 6 0.000000137 -0.000000375 -0.000001471 12 6 0.000000165 -0.000001172 0.000001295 13 6 -0.000000058 0.000000424 0.000000247 14 6 -0.000000133 0.000001003 -0.000002521 15 6 0.000000208 -0.000000955 -0.000001577 16 6 0.000000139 -0.000000655 -0.000000073 17 6 -0.000000371 0.000001845 0.000000485 18 6 0.000000273 -0.000001155 -0.000001475 19 6 0.000000052 -0.000000361 -0.000000095 20 6 -0.000000408 0.000002188 0.000000546 21 6 0.000000175 -0.000001634 0.000003702 22 6 0.000000515 -0.000002562 -0.000001882 23 6 -0.000000202 0.000001070 0.000000261 24 6 0.000000088 -0.000000478 -0.000001334 25 6 -0.000000188 0.000000262 0.000004850 26 6 0.000000289 -0.000001278 -0.000001591 27 6 -0.000000152 0.000001016 -0.000000872 28 6 0.000000176 -0.000000623 -0.000001458 29 6 -0.000000264 0.000001691 -0.000000660 30 6 -0.000000109 0.000000835 -0.000000896 31 6 -0.000000347 0.000001482 -0.000000722 32 1 0.000000250 -0.000001207 -0.000001836 33 1 0.000000201 -0.000001321 0.000001310 34 1 0.000000379 -0.000002229 0.000000943 35 1 -0.000000281 0.000001856 -0.000002223 36 1 -0.000000210 0.000001433 -0.000002526 37 1 -0.000000025 0.000000634 -0.000003690 38 1 -0.000000302 0.000001398 0.000001692 39 1 -0.000000510 0.000002695 0.000000732 40 1 0.000000233 -0.000001234 -0.000000308 41 1 -0.000000614 0.000003295 0.000000806 42 1 0.000000377 -0.000002692 0.000003431 43 1 0.000000680 -0.000003505 -0.000002030 44 1 -0.000000346 0.000001125 0.000005676 45 1 0.000000490 -0.000002450 -0.000001947 46 1 -0.000000283 0.000001649 -0.000000663 47 1 0.000000257 -0.000001291 -0.000001609 48 1 -0.000000508 0.000002821 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005676 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000025 Search for a local minimum. Step number 108 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 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= -5.87D-11 DEPred=-1.61D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00041 0.00267 0.00302 0.00333 0.00497 Eigenvalues --- 0.00575 0.00923 0.01246 0.01477 0.01493 Eigenvalues --- 0.01803 0.01884 0.01962 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02159 0.02163 0.02175 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02471 Eigenvalues --- 0.02506 0.02747 0.02865 0.03868 0.04761 Eigenvalues --- 0.04862 0.04957 0.05327 0.05593 0.05631 Eigenvalues --- 0.05698 0.05844 0.05964 0.06634 0.06963 Eigenvalues --- 0.07315 0.07780 0.08118 0.09334 0.12320 Eigenvalues --- 0.14517 0.14951 0.15655 0.15967 0.16000 Eigenvalues --- 0.16004 0.16004 0.16007 0.16008 0.16016 Eigenvalues --- 0.16032 0.16099 0.16132 0.16867 0.17273 Eigenvalues --- 0.17967 0.18871 0.19994 0.21665 0.21981 Eigenvalues --- 0.22570 0.22709 0.23366 0.23704 0.24140 Eigenvalues --- 0.24154 0.24607 0.24773 0.24930 0.25024 Eigenvalues --- 0.25111 0.25645 0.25827 0.26089 0.26990 Eigenvalues --- 0.27478 0.28343 0.29010 0.29482 0.30093 Eigenvalues --- 0.32136 0.32877 0.33768 0.34433 0.34481 Eigenvalues --- 0.34520 0.34544 0.34812 0.34967 0.35261 Eigenvalues --- 0.35396 0.35412 0.35458 0.35481 0.35537 Eigenvalues --- 0.35583 0.35625 0.35673 0.35994 0.36065 Eigenvalues --- 0.36318 0.41282 0.42015 0.42194 0.42363 Eigenvalues --- 0.42958 0.43925 0.44784 0.45688 0.46266 Eigenvalues --- 0.46631 0.46922 0.47277 0.47441 0.47610 Eigenvalues --- 0.47787 0.48720 0.49236 0.49931 0.52100 Eigenvalues --- 0.53073 0.54147 0.55829 0.56781 0.60991 Eigenvalues --- 0.63925 0.66321 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.06975025D-12. 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=T Rises=F RFO-DIIS coefs: 0.45106 0.54894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.727489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717531 2.571034 2 9 0 -3.569023 -1.119706 1.742113 3 9 0 -7.011742 -1.113250 -1.426520 4 8 0 -0.871375 0.273078 -1.265545 5 7 0 -2.120340 2.042580 0.712828 6 7 0 1.547400 -1.021876 0.237514 7 7 0 -1.811962 2.737058 -0.404586 8 7 0 -3.473031 3.764842 0.721324 9 7 0 8.646062 0.961530 -1.665555 10 6 0 -1.558782 -0.215583 -0.141352 11 6 0 -0.888442 -1.567460 0.262995 12 6 0 -1.430082 0.804263 1.015057 13 6 0 -3.037042 -0.461437 -0.474263 14 6 0 -0.806237 -2.524828 -0.929125 15 6 0 0.476071 -1.387606 0.873743 16 6 0 -3.968786 -0.897422 0.469181 17 6 0 -3.518170 -0.259367 -1.770198 18 6 0 2.649626 -0.972633 1.061986 19 6 0 -5.304877 -1.123497 0.181516 20 6 0 -4.850654 -0.472847 -2.110423 21 6 0 -3.111927 2.667138 1.367517 22 6 0 2.402368 -1.318549 2.368226 23 6 0 -5.723341 -0.901798 -1.122340 24 6 0 3.944639 -0.566127 0.496865 25 6 0 -2.653408 3.757820 -0.355644 26 6 0 5.123522 -0.588444 1.258143 27 6 0 4.012548 -0.142357 -0.838922 28 6 0 6.332665 -0.196571 0.707991 29 6 0 5.216852 0.251238 -1.400596 30 6 0 6.386800 0.227258 -0.628479 31 6 0 7.632073 0.631902 -1.200419 32 1 0 -1.531288 -2.011218 1.029339 33 1 0 -0.370860 1.027314 1.166623 34 1 0 -1.849763 0.411547 1.941054 35 1 0 -0.150369 -2.115420 -1.698764 36 1 0 -1.797034 -2.688987 -1.360412 37 1 0 -0.407143 -3.490110 -0.606789 38 1 0 -1.063174 1.229326 -1.327832 39 1 0 -2.812913 0.067734 -2.525794 40 1 0 -5.990690 -1.460206 0.949691 41 1 0 -5.210847 -0.312612 -3.120350 42 1 0 -3.526591 2.297216 2.294936 43 1 0 3.085494 -1.356975 3.204657 44 1 0 -2.666605 4.519260 -1.123466 45 1 0 5.103894 -0.920123 2.290970 46 1 0 3.102761 -0.125627 -1.428304 47 1 0 7.237923 -0.218703 1.305255 48 1 0 5.258031 0.578583 -2.434097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081985 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128349 4.803034 7 N 5.937851 4.750811 6.550338 2.774374 1.351300 8 N 7.162854 4.990996 6.397772 4.786301 2.189984 9 N 9.353282 12.851150 15.796477 9.550685 11.078845 10 C 3.865285 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678382 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918840 14 C 3.914427 4.091805 6.383435 2.818812 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305046 16 C 5.229849 1.352618 3.591635 3.738087 3.481339 17 C 6.259744 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400756 5.653849 19 C 6.535788 2.334238 2.345053 4.868300 4.521903 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965178 3.832681 6.107907 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143439 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636243 11.137371 5.196571 6.605753 25 C 7.079815 5.387875 6.623380 4.018332 2.089938 26 C 4.704442 8.722202 12.439754 6.561251 7.726138 27 C 4.975674 8.068282 11.082547 4.920091 6.692846 28 C 6.079267 9.998251 13.545096 7.484224 8.744548 29 C 6.293516 9.431209 12.304511 6.089764 7.842822 30 C 6.767552 10.322424 13.489060 7.286224 8.801474 31 C 8.192397 11.712864 14.749169 8.511265 10.037933 32 H 2.768476 2.335638 6.072311 3.304541 4.108582 33 H 3.280464 3.894757 7.443636 2.595155 2.073012 34 H 3.418379 2.310881 6.349140 3.355398 2.059616 35 H 4.381668 4.951593 6.939517 2.532282 5.194759 36 H 4.783738 3.902339 5.447980 3.104782 5.175961 37 H 3.818129 4.597134 7.066976 3.848514 5.940294 38 H 5.212526 4.606712 6.393970 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323782 3.855949 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871816 3.461614 6.134068 4.881017 2.132005 43 H 2.447238 6.817472 11.111317 6.188424 6.698276 44 H 8.013473 6.389354 7.120198 4.612277 3.131186 45 H 4.435788 8.692559 12.674607 7.055238 7.966035 46 H 4.905847 7.453351 10.162606 3.997401 6.047012 47 H 6.778647 10.853236 14.536703 8.521243 9.645800 48 H 7.116990 9.911700 12.426779 6.247277 8.153943 6 7 8 9 10 6 N 0.000000 7 N 5.082045 0.000000 8 N 6.953522 2.254588 0.000000 9 N 7.612265 10.682360 12.666025 0.000000 10 C 3.231410 2.975144 4.500261 10.384972 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578373 2.428357 3.609010 10.427804 1.547233 13 C 4.673096 3.425791 4.413723 11.829579 1.535099 14 C 3.026469 5.382756 7.028209 10.101633 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315646 4.695322 12.928542 2.577940 17 C 5.502029 3.708720 4.733285 12.225796 2.548383 18 C 1.377346 5.984848 7.748978 6.865691 4.442054 19 C 6.853259 5.239070 5.248134 14.226304 3.868046 20 C 6.837349 4.737829 5.279645 13.580011 3.844457 21 C 6.049385 2.198897 1.323978 12.262094 3.605416 22 C 2.314933 6.472789 7.941880 7.775209 4.817180 23 C 7.397789 5.390300 5.499138 14.499890 4.333218 24 C 2.453921 6.697917 8.592410 5.395663 5.551382 25 C 6.390940 1.323776 1.353400 11.713801 4.126991 26 C 3.744089 7.869216 9.650907 4.833086 6.837456 27 C 2.830057 6.511880 8.586878 4.834392 5.615307 28 C 4.878652 8.728055 10.575663 3.510944 7.937045 29 C 4.215342 7.521673 9.610517 3.512008 6.907448 30 C 5.072482 8.577233 10.561853 2.592093 7.972808 31 C 6.467294 9.708493 11.697511 1.163263 9.290408 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956711 2.732892 4.161229 9.451478 2.160266 34 H 4.061707 3.303249 3.920118 11.111816 2.194169 35 H 2.797754 5.289832 7.174566 9.319117 2.831702 36 H 4.064218 5.509609 6.985306 11.066962 2.767779 37 H 3.259641 6.386863 7.987358 10.143895 3.502204 38 H 3.785937 1.919979 4.054047 9.718799 1.934198 39 H 5.275931 3.553409 4.964689 11.525927 2.708999 40 H 7.584334 6.075595 5.804471 15.064489 4.730885 41 H 7.579723 5.313029 5.865500 13.991205 4.713961 42 H 6.402713 3.228132 2.152452 12.870238 4.015212 43 H 3.358863 7.332995 8.684136 7.746894 5.836767 44 H 7.093257 2.103200 2.150051 11.871300 4.960903 45 H 4.108003 8.274664 9.898300 5.633974 7.127680 46 H 2.448951 5.779054 7.937109 5.653882 4.836768 47 H 5.845272 9.672667 11.442646 3.493068 8.914858 48 H 4.844354 7.665685 9.815314 3.495149 7.235766 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840972 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570827 7.049676 5.332990 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171913 6.704360 8.343391 6.610278 4.731303 27 C 5.221574 5.827138 7.066223 5.376336 4.121958 28 C 7.363542 7.833020 9.447714 7.685366 5.978774 29 C 6.584057 7.093867 8.336233 6.648791 5.507580 30 C 7.546183 8.008607 9.450232 7.707408 6.308817 31 C 8.920648 9.330632 10.749545 9.013524 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616219 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939326 6.406794 5.623077 43 H 4.948722 5.464039 7.198743 5.796344 3.499027 44 H 6.490940 4.461331 5.036470 7.288204 6.982573 45 H 6.359231 6.877085 8.609980 6.919085 4.862492 46 H 4.568268 5.232721 6.222552 4.613633 3.713693 47 H 8.303207 8.732982 10.430748 8.661361 6.875695 48 H 7.046909 7.528509 8.586666 6.976492 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824348 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774559 4.309840 6.821787 4.537019 4.997874 22 C 6.661480 7.300766 1.373701 8.013823 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805587 1.470261 9.271659 9.174085 25 C 4.907324 4.345868 7.246312 5.580868 5.079929 26 C 9.131703 9.162859 2.511223 10.497472 10.528286 27 C 8.122988 7.588983 2.482009 9.424348 8.960038 28 C 10.328025 10.157968 3.780524 11.686263 11.536309 29 C 9.444121 8.757735 3.762024 10.728455 10.118440 30 C 10.474155 9.982422 4.273626 11.797285 11.356350 31 C 11.819743 11.200309 5.702438 13.128437 12.564516 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624096 5.471832 5.749615 34 H 2.893107 4.123966 4.788864 4.170149 5.118786 35 H 4.556732 3.846052 4.094835 5.575689 4.996017 36 H 3.357621 3.005542 5.346651 4.139234 3.846867 37 H 4.534870 4.633542 4.297247 5.496370 5.577597 38 H 4.024287 2.904978 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706026 4.802240 7.096318 4.396604 5.369691 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794190 4.896806 7.949806 6.364288 5.537625 45 H 9.253808 9.553516 2.745285 10.622320 10.893363 46 H 7.362261 6.631101 2.669138 8.618332 7.990161 47 H 11.258330 11.187206 4.656185 12.625500 12.564439 48 H 9.784772 8.841076 4.629541 11.014242 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075054 8.853523 0.000000 24 C 7.810709 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632437 7.934578 0.000000 26 C 8.856264 3.028204 11.109425 1.403498 9.054003 27 C 7.969930 3.776494 9.769575 1.403040 7.738211 28 C 9.891215 4.411627 12.214530 2.425657 9.875122 29 C 9.103164 4.958788 11.004305 2.426308 8.679230 30 C 10.008139 5.219718 12.172682 2.803571 9.709000 31 C 11.232544 6.624901 13.443416 4.232401 10.783142 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825926 6.132690 4.648780 3.870787 34 H 2.647582 4.610458 5.110173 6.051167 4.137415 35 H 6.406697 4.867430 5.732639 4.897978 6.524119 36 H 6.152935 5.780642 4.320487 6.397095 6.580597 37 H 7.008955 4.632465 5.935244 5.357773 7.592185 38 H 3.678261 5.671198 5.128457 5.624177 3.141222 39 H 4.690861 7.285078 3.373465 7.429856 4.283892 40 H 5.049437 8.513267 2.162547 9.985749 6.330019 41 H 5.781464 9.439142 2.145188 9.847408 5.545494 42 H 1.081154 6.944903 5.170801 8.200675 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471828 44 H 3.135867 8.483302 6.223464 8.496775 1.081442 45 H 9.012266 2.731842 11.352535 2.165179 9.437344 46 H 7.364680 4.040699 8.865446 2.146876 7.026041 47 H 10.744829 5.071702 13.204325 3.408799 10.789335 48 H 9.427117 5.900528 11.158080 3.409678 8.776012 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520684 8.393763 33 H 5.727764 4.960302 6.829750 6.198018 7.037645 34 H 7.077645 6.511664 8.297131 7.818528 8.630031 35 H 6.236095 4.686383 7.176641 5.873418 7.026253 36 H 7.691763 6.364630 8.751139 7.605336 8.718678 37 H 6.518120 5.549324 7.615842 6.801259 7.744479 38 H 6.947429 5.280483 7.802320 6.356153 7.549527 39 H 8.816788 7.033959 9.704062 8.110294 9.394678 40 H 11.152615 10.246981 12.390329 11.578510 12.591283 41 H 11.227042 9.502890 12.162333 10.583591 11.874607 42 H 9.177496 8.521220 10.292827 9.710344 10.540702 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614925 8.150014 10.323767 8.968931 10.031473 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355009 3.255475 0.000000 34 H 9.991128 2.608150 1.779345 0.000000 35 H 8.268164 3.059467 4.258618 4.745711 0.000000 36 H 9.998098 2.498179 4.714952 4.529434 1.776222 37 H 9.053859 2.475427 4.853187 4.878072 1.774293 38 H 8.716678 4.034416 2.596616 3.460217 3.486851 39 H 10.543844 4.313186 4.529719 4.582422 3.541085 40 H 13.949178 4.494020 6.149578 4.651186 6.446159 41 H 13.019941 5.800373 6.602955 6.118750 5.556929 42 H 11.811290 4.913815 3.583906 2.548084 6.842504 43 H 6.635640 5.145359 4.667419 5.392692 5.923646 44 H 11.008191 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841626 5.918581 7.088663 6.704774 46 H 4.597875 5.574036 4.486531 6.014036 3.822994 47 H 2.675311 8.954792 7.711377 9.131675 8.198080 48 H 2.675983 8.049678 6.697085 8.348089 6.086802 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942998 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419903 7.186383 4.509242 5.359045 4.690383 43 H 6.815658 5.592485 6.666623 8.346201 9.352681 44 H 7.264374 8.337994 3.665573 4.669477 7.148534 45 H 8.005266 6.735975 7.466498 9.319491 11.188410 46 H 5.530228 4.930928 4.381896 6.019724 9.493514 47 H 9.738508 8.532587 8.828258 10.760031 13.291499 48 H 7.848806 7.210236 6.450188 8.087614 11.922265 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609229 0.000000 44 H 5.814439 4.166836 9.292440 0.000000 45 H 11.663848 9.210676 2.258231 10.080969 0.000000 46 H 8.486110 7.980037 4.793834 7.413063 4.297529 47 H 13.212368 11.098832 4.705960 11.244850 2.453100 48 H 10.529130 10.123588 6.345223 8.946874 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683335862 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3380. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 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 0.000000586 -0.000002854 -0.000001979 2 9 0.000000367 -0.000002047 -0.000000448 3 9 -0.000000233 0.000001383 0.000000291 4 8 -0.000000252 0.000001358 0.000000569 5 7 0.000000381 -0.000001020 0.000002538 6 7 0.000000173 -0.000000229 -0.000001372 7 7 -0.000000300 0.000000444 0.000003625 8 7 0.000000095 -0.000000678 0.000004700 9 7 -0.000000355 0.000002070 -0.000000553 10 6 0.000000005 0.000000094 0.000000183 11 6 0.000000073 -0.000000310 -0.000001460 12 6 0.000000146 -0.000001120 0.000001295 13 6 -0.000000058 0.000000411 0.000000181 14 6 -0.000000103 0.000000973 -0.000002536 15 6 0.000000140 -0.000001033 -0.000001492 16 6 0.000000064 -0.000000687 -0.000000002 17 6 -0.000000380 0.000001852 0.000000469 18 6 0.000000238 -0.000001114 -0.000001408 19 6 0.000000094 -0.000000353 -0.000000070 20 6 -0.000000452 0.000002176 0.000000568 21 6 0.000000170 -0.000001635 0.000003767 22 6 0.000000560 -0.000002589 -0.000001925 23 6 -0.000000206 0.000001072 0.000000200 24 6 0.000000084 -0.000000476 -0.000001335 25 6 -0.000000202 0.000000198 0.000004911 26 6 0.000000233 -0.000001286 -0.000001601 27 6 -0.000000174 0.000000995 -0.000000834 28 6 0.000000151 -0.000000672 -0.000001280 29 6 -0.000000400 0.000001655 -0.000000736 30 6 -0.000000174 0.000000824 -0.000000871 31 6 -0.000000124 0.000001547 -0.000000857 32 1 0.000000260 -0.000001198 -0.000001821 33 1 0.000000206 -0.000001328 0.000001316 34 1 0.000000376 -0.000002243 0.000000946 35 1 -0.000000270 0.000001867 -0.000002234 36 1 -0.000000208 0.000001444 -0.000002520 37 1 -0.000000029 0.000000639 -0.000003683 38 1 -0.000000294 0.000001413 0.000001680 39 1 -0.000000492 0.000002703 0.000000740 40 1 0.000000224 -0.000001235 -0.000000313 41 1 -0.000000613 0.000003298 0.000000807 42 1 0.000000342 -0.000002714 0.000003493 43 1 0.000000660 -0.000003496 -0.000002061 44 1 -0.000000341 0.000001116 0.000005682 45 1 0.000000492 -0.000002414 -0.000001948 46 1 -0.000000258 0.000001635 -0.000000670 47 1 0.000000283 -0.000001253 -0.000001602 48 1 -0.000000485 0.000002820 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005682 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 109 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 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= -8.64D-12 DEPred=-1.73D-12 R= 5.00D+00 Trust test= 5.00D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00213 0.00300 0.00332 0.00507 Eigenvalues --- 0.00576 0.00927 0.01272 0.01477 0.01493 Eigenvalues --- 0.01800 0.01883 0.01966 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02164 0.02174 Eigenvalues --- 0.02185 0.02189 0.02203 0.02212 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02297 0.02474 Eigenvalues --- 0.02506 0.02738 0.02865 0.03882 0.04765 Eigenvalues --- 0.04861 0.04959 0.05317 0.05589 0.05630 Eigenvalues --- 0.05694 0.05792 0.05946 0.06608 0.06935 Eigenvalues --- 0.07279 0.07760 0.08144 0.09333 0.12373 Eigenvalues --- 0.14553 0.15143 0.15614 0.15965 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16008 0.16018 Eigenvalues --- 0.16032 0.16098 0.16142 0.16892 0.17272 Eigenvalues --- 0.18017 0.18840 0.20070 0.21696 0.21982 Eigenvalues --- 0.22587 0.22743 0.23365 0.23759 0.24127 Eigenvalues --- 0.24157 0.24617 0.24770 0.24929 0.25024 Eigenvalues --- 0.25128 0.25648 0.25807 0.26113 0.26959 Eigenvalues --- 0.27459 0.28350 0.29082 0.29508 0.30531 Eigenvalues --- 0.32218 0.32878 0.33662 0.34433 0.34477 Eigenvalues --- 0.34517 0.34539 0.34830 0.34912 0.35258 Eigenvalues --- 0.35397 0.35414 0.35470 0.35487 0.35544 Eigenvalues --- 0.35581 0.35618 0.35684 0.36017 0.36032 Eigenvalues --- 0.36309 0.41257 0.41965 0.42306 0.42485 Eigenvalues --- 0.42986 0.43980 0.44686 0.45660 0.46265 Eigenvalues --- 0.46624 0.46836 0.47284 0.47428 0.47615 Eigenvalues --- 0.47785 0.48710 0.49156 0.49865 0.52257 Eigenvalues --- 0.53073 0.54081 0.55899 0.56678 0.60958 Eigenvalues --- 0.63952 0.66348 1.26350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.76432104D-12. 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=T Rises=F RFO-DIIS coefs: 0.49663 0.50337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 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D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.882362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717568 2.571026 2 9 0 -3.569019 -1.119698 1.742119 3 9 0 -7.011752 -1.113232 -1.426498 4 8 0 -0.871377 0.273060 -1.265557 5 7 0 -2.120320 2.042578 0.712814 6 7 0 1.547394 -1.021883 0.237513 7 7 0 -1.811941 2.737048 -0.404604 8 7 0 -3.472994 3.764853 0.721311 9 7 0 8.646046 0.961583 -1.665535 10 6 0 -1.558781 -0.215593 -0.141358 11 6 0 -0.888447 -1.567472 0.262991 12 6 0 -1.430070 0.804256 1.015046 13 6 0 -3.037044 -0.461440 -0.474262 14 6 0 -0.806245 -2.524842 -0.929128 15 6 0 0.476067 -1.387623 0.873739 16 6 0 -3.968786 -0.897416 0.469188 17 6 0 -3.518176 -0.259373 -1.770196 18 6 0 2.649621 -0.972647 1.061985 19 6 0 -5.304880 -1.123484 0.181530 20 6 0 -4.850664 -0.472845 -2.110414 21 6 0 -3.111897 2.667148 1.367507 22 6 0 2.402366 -1.318581 2.368220 23 6 0 -5.723349 -0.901787 -1.122325 24 6 0 3.944632 -0.566128 0.496868 25 6 0 -2.653378 3.757818 -0.355662 26 6 0 5.123515 -0.588441 1.258147 27 6 0 4.012539 -0.142349 -0.838917 28 6 0 6.332655 -0.196555 0.707999 29 6 0 5.216841 0.251259 -1.400587 30 6 0 6.386788 0.227283 -0.628469 31 6 0 7.632059 0.631942 -1.200404 32 1 0 -1.531295 -2.011227 1.029335 33 1 0 -0.370845 1.027300 1.166608 34 1 0 -1.849751 0.411547 1.941046 35 1 0 -0.150374 -2.115439 -1.698766 36 1 0 -1.797043 -2.688996 -1.360416 37 1 0 -0.407157 -3.490126 -0.606789 38 1 0 -1.063169 1.229309 -1.327846 39 1 0 -2.812921 0.067722 -2.525796 40 1 0 -5.990692 -1.460186 0.949709 41 1 0 -5.210860 -0.312612 -3.120339 42 1 0 -3.526558 2.297235 2.294930 43 1 0 3.085493 -1.357017 3.204650 44 1 0 -2.666572 4.519255 -1.123487 45 1 0 5.103888 -0.920126 2.290972 46 1 0 3.102753 -0.125622 -1.428299 47 1 0 7.237912 -0.218683 1.305264 48 1 0 5.258019 0.578611 -2.434086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.082001 3.627421 6.201766 2.933429 0.000000 6 N 2.562442 5.333957 8.719878 3.128346 4.803016 7 N 5.937866 4.750814 6.550340 2.774371 1.351300 8 N 7.162869 4.991003 6.397781 4.786301 2.189985 9 N 9.353282 12.851134 15.796476 9.550675 11.078797 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678397 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914420 4.091810 6.383442 2.818809 5.028329 15 C 1.750525 4.145912 7.837973 3.024906 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481342 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257451 9.977698 4.400757 5.653835 19 C 6.535786 2.334238 2.345053 4.868300 4.521906 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965193 3.832689 6.107914 4.205308 1.342362 22 C 1.712523 6.007411 10.152225 5.143446 5.873026 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636233 11.137370 5.196568 6.605727 25 C 7.079831 5.387880 6.623386 4.018330 2.089938 26 C 4.704442 8.722191 12.439752 6.561249 7.726111 27 C 4.975674 8.068270 11.082548 4.920083 6.692812 28 C 6.079267 9.998237 13.545094 7.484219 8.744514 29 C 6.293515 9.431196 12.304511 6.089754 7.842782 30 C 6.767552 10.322410 13.489059 7.286216 8.801433 31 C 8.192397 11.712849 14.749168 8.511255 10.037888 32 H 2.768474 2.335638 6.072308 3.304540 4.108584 33 H 3.280482 3.894757 7.443636 2.595156 2.073012 34 H 3.418392 2.310880 6.349138 3.355398 2.059617 35 H 4.381661 4.951598 6.939528 2.532280 5.194758 36 H 4.783732 3.902348 5.447989 3.104775 5.175962 37 H 3.818116 4.597137 7.066981 3.848512 5.940294 38 H 5.212538 4.606712 6.393971 0.977280 2.437882 39 H 6.469522 4.494079 4.498143 2.323781 3.855949 40 H 6.937093 2.570670 2.609464 5.841141 5.225442 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871830 3.461623 6.134076 4.881019 2.132005 43 H 2.447238 6.817466 11.111315 6.188434 6.698281 44 H 8.013489 6.389358 7.120205 4.612275 3.131186 45 H 4.435789 8.692548 12.674605 7.055238 7.966014 46 H 4.905847 7.453341 10.162608 3.997392 6.046979 47 H 6.778647 10.853222 14.536701 8.521238 9.645766 48 H 7.116990 9.911687 12.426779 6.247264 8.153899 6 7 8 9 10 6 N 0.000000 7 N 5.082028 0.000000 8 N 6.953503 2.254588 0.000000 9 N 7.612266 10.682309 12.665958 0.000000 10 C 3.231404 2.975143 4.500263 10.384958 0.000000 11 C 2.496325 4.452798 5.943369 10.050964 1.562185 12 C 3.578357 2.428357 3.609010 10.427770 1.547233 13 C 4.673093 3.425793 4.413729 11.829570 1.535099 14 C 3.026476 5.382753 7.028212 10.101647 2.553336 15 C 1.298573 4.886926 6.493561 8.872161 2.558258 16 C 5.522446 4.315648 4.695331 12.928531 2.577940 17 C 5.502029 3.708721 4.733291 12.225792 2.548383 18 C 1.377346 5.984836 7.748961 6.865692 4.442051 19 C 6.853256 5.239073 5.248144 14.226296 3.868046 20 C 6.837350 4.737830 5.279652 13.580010 3.844457 21 C 6.049367 2.198897 1.323978 12.262036 3.605418 22 C 2.314933 6.472794 7.941880 7.775209 4.817182 23 C 7.397789 5.390302 5.499148 14.499887 4.333219 24 C 2.453921 6.697892 8.592378 5.395663 5.551375 25 C 6.390922 1.323776 1.353399 11.713739 4.126992 26 C 3.744089 7.869191 9.650872 4.833086 6.837449 27 C 2.830057 6.511845 8.586836 4.834392 5.615297 28 C 4.878652 8.728021 10.575618 3.510944 7.937035 29 C 4.215341 7.521629 9.610465 3.512009 6.907435 30 C 5.072482 8.577191 10.561800 2.592094 7.972797 31 C 6.467294 9.708445 11.697450 1.163263 9.290394 32 H 3.329281 4.968003 6.101490 10.939753 2.143730 33 H 2.956690 2.732892 4.161227 9.451438 2.160266 34 H 4.061692 3.303249 3.920119 11.111783 2.194168 35 H 2.797760 5.289828 7.174567 9.319130 2.831703 36 H 4.064222 5.509605 6.985311 11.066975 2.767778 37 H 3.259653 6.386861 7.987361 10.143921 3.502204 38 H 3.785929 1.919977 4.054045 9.718774 1.934199 39 H 5.275932 3.553409 4.964693 11.525926 2.708999 40 H 7.584331 6.075598 5.804481 15.064480 4.730885 41 H 7.579726 5.313030 5.865507 13.991207 4.713961 42 H 6.402695 3.228132 2.152453 12.870181 4.015215 43 H 3.358863 7.333003 8.684139 7.746894 5.836771 44 H 7.093239 2.103200 2.150050 11.871233 4.960903 45 H 4.108004 8.274645 9.898271 5.633974 7.127675 46 H 2.448950 5.779018 7.937070 5.653883 4.836756 47 H 5.845273 9.672633 11.442599 3.493067 8.914849 48 H 4.844353 7.665636 9.815256 3.495149 7.235753 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572177 3.639927 1.397055 3.632398 4.921109 18 C 3.675613 4.450109 5.912661 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840979 5.828230 20 C 4.746622 4.806241 2.442609 4.686518 6.173819 21 C 4.908737 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585311 6.196900 4.756338 2.439030 23 C 5.073314 5.090303 2.798235 5.181654 6.530931 24 C 4.941259 5.570807 7.049671 5.332997 3.584387 25 C 5.644149 3.478340 4.238326 6.573628 6.146577 26 C 6.171914 6.704340 8.343386 6.610286 4.731304 27 C 5.221574 5.827112 7.066217 5.376346 4.121957 28 C 7.363542 7.832994 9.447707 7.685376 5.978774 29 C 6.584057 7.093836 8.336225 6.648803 5.507580 30 C 7.546184 8.008577 9.450225 7.707420 6.308817 31 C 8.920648 9.330600 10.749537 9.013537 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767037 1.089875 2.829396 4.236648 3.128192 35 H 2.166450 4.186528 3.545135 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718928 38 H 3.222308 2.409238 2.735584 3.783997 3.750274 39 H 3.762285 3.871992 2.130501 3.646572 4.948970 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630706 5.713422 3.427732 5.394071 7.032030 42 H 5.101409 2.874431 3.939332 6.406800 5.623075 43 H 4.948722 5.464043 7.198744 5.796340 3.499027 44 H 6.490939 4.461331 5.036474 7.288202 6.982571 45 H 6.359233 6.877070 8.609977 6.919092 4.862493 46 H 4.568267 5.232695 6.222546 4.613643 3.713692 47 H 8.303208 8.732957 10.430742 8.661371 6.875695 48 H 7.046909 7.528476 8.586658 6.976505 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645328 6.824349 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774567 4.309845 6.821770 4.537027 4.997880 22 C 6.661477 7.300768 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805587 1.470261 9.271654 9.174086 25 C 4.907329 4.345872 7.246297 5.580874 5.079934 26 C 9.131695 9.162858 2.511223 10.497466 10.528286 27 C 8.122981 7.588982 2.482009 9.424343 8.960039 28 C 10.328017 10.157966 3.780524 11.686256 11.536308 29 C 9.444113 8.757733 3.762024 10.728449 10.118441 30 C 10.474145 9.982420 4.273626 11.797278 11.356350 31 C 11.819733 11.200306 5.702438 13.128429 12.564515 32 H 2.737828 3.854097 4.308105 3.968224 4.821084 33 H 4.139578 4.492887 3.624080 5.471832 5.749616 34 H 2.893105 4.123965 4.788851 4.170148 5.118784 35 H 4.556739 3.846060 4.094837 5.575699 4.996027 36 H 3.357630 3.005543 5.346654 4.139244 3.846871 37 H 4.534873 4.633543 4.297255 5.496374 5.577600 38 H 4.024288 2.904980 4.934036 5.079957 4.225501 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706035 4.802245 7.096301 4.396613 5.369698 43 H 7.580029 8.340405 2.220076 8.921443 9.592406 44 H 5.794195 4.896809 7.949792 6.364294 5.537630 45 H 9.253801 9.553516 2.745286 10.622314 10.893363 46 H 7.362255 6.631100 2.669138 8.618328 7.990162 47 H 11.258321 11.187204 4.656185 12.625493 12.564439 48 H 9.784763 8.841073 4.629541 11.014236 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075061 8.853522 0.000000 24 C 7.810679 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632443 7.934548 0.000000 26 C 8.856231 3.028204 11.109423 1.403498 9.053972 27 C 7.969892 3.776494 9.769574 1.403040 7.738171 28 C 9.891173 4.411627 12.214527 2.425657 9.875081 29 C 9.103117 4.958788 11.004304 2.426308 8.679180 30 C 10.008091 5.219718 12.172679 2.803571 9.708950 31 C 11.232490 6.624901 13.443412 4.232401 10.783084 32 H 4.949733 4.212606 4.840848 5.688375 6.038142 33 H 3.200442 3.825928 6.132690 4.648754 3.870786 34 H 2.647583 4.610457 5.110171 6.051147 4.137416 35 H 6.406699 4.867426 5.732650 4.897984 6.524117 36 H 6.152941 5.780640 4.320495 6.397101 6.580596 37 H 7.008958 4.632462 5.935248 5.357788 7.592185 38 H 3.678260 5.671206 5.128458 5.624167 3.141220 39 H 4.690864 7.285083 3.373465 7.429858 4.283893 40 H 5.049446 8.513262 2.162546 9.985743 6.330025 41 H 5.781469 9.439145 2.145188 9.847411 5.545499 42 H 1.081154 6.944900 5.170809 8.200644 3.149823 43 H 7.614239 1.080627 9.824746 2.948849 8.471835 44 H 3.135867 8.483305 6.223470 8.496746 1.081442 45 H 9.012239 2.731841 11.352532 2.165179 9.437320 46 H 7.364644 4.040699 8.865446 2.146876 7.026002 47 H 10.744787 5.071702 13.204321 3.408799 10.789293 48 H 9.427067 5.900528 11.158079 3.409678 8.775956 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141430 8.077004 7.520685 8.393764 33 H 5.727739 4.960269 6.829719 6.197981 7.037609 34 H 7.077624 6.511639 8.297106 7.818499 8.630002 35 H 6.236102 4.686392 7.176650 5.873429 7.026263 36 H 7.691770 6.364638 8.751148 7.605346 8.718688 37 H 6.518136 5.549343 7.615861 6.801282 7.744501 38 H 6.947419 5.280465 7.802305 6.356131 7.549507 39 H 8.816790 7.033960 9.704062 8.110293 9.394677 40 H 11.152608 10.246975 12.390321 11.578503 12.591275 41 H 11.227045 9.502893 12.162335 10.583594 11.874610 42 H 9.177462 8.521183 10.292785 9.710299 10.540655 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614894 8.149973 10.323725 8.968878 10.031420 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354971 3.255477 0.000000 34 H 9.991096 2.608153 1.779345 0.000000 35 H 8.268176 3.059467 4.258613 4.745711 0.000000 36 H 9.998110 2.498180 4.714949 4.529437 1.776222 37 H 9.053884 2.475426 4.853184 4.878073 1.774293 38 H 8.716655 4.034416 2.596617 3.460216 3.486849 39 H 10.543842 4.313183 4.529720 4.582421 3.541091 40 H 13.949169 4.494019 6.149577 4.651185 6.446168 41 H 13.019943 5.800370 6.602956 6.118748 5.556939 42 H 11.811236 4.913822 3.583904 2.548084 6.842508 43 H 6.635640 5.145358 4.667425 5.392694 5.923641 44 H 11.008130 6.969267 4.765359 5.189588 7.119084 45 H 4.581514 6.841628 5.918562 7.088646 6.704779 46 H 4.597875 5.574036 4.486498 6.014012 3.823004 47 H 2.675311 8.954794 7.711348 9.131650 8.198088 48 H 2.675983 8.049678 6.697046 8.348058 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160635 4.704101 2.417850 0.000000 40 H 4.943009 6.141596 6.058144 4.950946 0.000000 41 H 4.516490 6.284115 4.774295 2.499650 4.300041 42 H 6.419913 7.186389 4.509241 5.359049 4.690393 43 H 6.815655 5.592480 6.666633 8.346207 9.352675 44 H 7.264372 8.337992 3.665570 4.669479 7.148540 45 H 8.005273 6.735989 7.466492 9.319494 11.188403 46 H 5.530235 4.930947 4.381876 6.019724 9.493510 47 H 9.738517 8.532606 8.828244 10.760032 13.291490 48 H 7.848816 7.210260 6.450162 8.087613 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484548 7.609229 0.000000 44 H 5.814444 4.166837 9.292448 0.000000 45 H 11.663850 9.210648 2.258230 10.080945 0.000000 46 H 8.486114 7.980003 4.793835 7.413023 4.297529 47 H 13.212370 11.098788 4.705960 11.244807 2.453100 48 H 10.529133 10.123540 6.345224 8.946814 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739907 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687460934 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 509. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2315 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 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 0.000000536 -0.000002867 -0.000001904 2 9 0.000000383 -0.000002059 -0.000000401 3 9 -0.000000269 0.000001364 0.000000263 4 8 -0.000000242 0.000001322 0.000000580 5 7 -0.000000120 -0.000000738 0.000002984 6 7 -0.000000020 -0.000000283 -0.000001321 7 7 -0.000000031 0.000000303 0.000003415 8 7 0.000000025 -0.000001147 0.000005171 9 7 -0.000000374 0.000002032 -0.000000591 10 6 -0.000000048 0.000000092 0.000000166 11 6 0.000000124 -0.000000392 -0.000001448 12 6 0.000000223 -0.000001245 0.000001285 13 6 -0.000000107 0.000000426 0.000000196 14 6 -0.000000130 0.000001001 -0.000002544 15 6 0.000000291 -0.000000915 -0.000001611 16 6 0.000000163 -0.000000613 -0.000000177 17 6 -0.000000330 0.000001839 0.000000559 18 6 0.000000253 -0.000001141 -0.000001601 19 6 0.000000048 -0.000000377 -0.000000089 20 6 -0.000000369 0.000002201 0.000000543 21 6 0.000000196 -0.000001608 0.000003633 22 6 0.000000465 -0.000002568 -0.000001792 23 6 -0.000000200 0.000001060 0.000000300 24 6 0.000000143 -0.000000457 -0.000001310 25 6 -0.000000170 0.000000419 0.000004746 26 6 0.000000303 -0.000001273 -0.000001577 27 6 -0.000000152 0.000001034 -0.000000916 28 6 0.000000137 -0.000000624 -0.000001454 29 6 -0.000000226 0.000001668 -0.000000633 30 6 -0.000000105 0.000000846 -0.000000980 31 6 -0.000000326 0.000001505 -0.000000668 32 1 0.000000275 -0.000001204 -0.000001826 33 1 0.000000222 -0.000001332 0.000001312 34 1 0.000000385 -0.000002201 0.000000902 35 1 -0.000000292 0.000001848 -0.000002211 36 1 -0.000000190 0.000001437 -0.000002513 37 1 -0.000000029 0.000000642 -0.000003695 38 1 -0.000000317 0.000001445 0.000001658 39 1 -0.000000516 0.000002707 0.000000744 40 1 0.000000243 -0.000001240 -0.000000309 41 1 -0.000000627 0.000003298 0.000000794 42 1 0.000000465 -0.000002608 0.000003222 43 1 0.000000708 -0.000003497 -0.000001999 44 1 -0.000000344 0.000001183 0.000005616 45 1 0.000000488 -0.000002437 -0.000001952 46 1 -0.000000294 0.000001641 -0.000000663 47 1 0.000000266 -0.000001291 -0.000001599 48 1 -0.000000514 0.000002805 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000033 Search for a local minimum. Step number 110 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 11 12 13 14 15 16 17 18 19 20 21 110 DE= 4.55D-13 DEPred=-2.88D-12 R=-1.58D-01 Trust test=-1.58D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00216 0.00301 0.00333 0.00505 Eigenvalues --- 0.00579 0.00924 0.01268 0.01476 0.01492 Eigenvalues --- 0.01802 0.01893 0.01963 0.02057 0.02065 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02187 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02269 0.02299 0.02472 Eigenvalues --- 0.02506 0.02734 0.02861 0.03878 0.04790 Eigenvalues --- 0.04861 0.04963 0.05316 0.05587 0.05635 Eigenvalues --- 0.05697 0.05808 0.05934 0.06369 0.06969 Eigenvalues --- 0.07309 0.07762 0.08142 0.09335 0.12365 Eigenvalues --- 0.14604 0.15081 0.15663 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16008 0.16018 Eigenvalues --- 0.16032 0.16100 0.16140 0.16919 0.17295 Eigenvalues --- 0.17959 0.18816 0.20173 0.21755 0.21983 Eigenvalues --- 0.22593 0.22752 0.23376 0.23738 0.24143 Eigenvalues --- 0.24191 0.24639 0.24779 0.24927 0.25025 Eigenvalues --- 0.25122 0.25647 0.25802 0.26092 0.26957 Eigenvalues --- 0.27466 0.28390 0.29122 0.29509 0.30517 Eigenvalues --- 0.32230 0.32908 0.33797 0.34434 0.34483 Eigenvalues --- 0.34523 0.34544 0.34831 0.34997 0.35269 Eigenvalues --- 0.35396 0.35415 0.35462 0.35479 0.35540 Eigenvalues --- 0.35588 0.35639 0.35678 0.36011 0.36084 Eigenvalues --- 0.36324 0.41289 0.42006 0.42286 0.42440 Eigenvalues --- 0.42963 0.43988 0.44775 0.45720 0.46267 Eigenvalues --- 0.46632 0.46933 0.47288 0.47425 0.47616 Eigenvalues --- 0.47786 0.48702 0.49239 0.50008 0.52393 Eigenvalues --- 0.53070 0.54182 0.55841 0.56738 0.61099 Eigenvalues --- 0.63911 0.66324 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.29798170D-12. 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=T Rises=F RFO-DIIS coefs: 0.74729 0.25271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 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0.00000 1.92750 A55 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 -0.00000 0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 -0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A71 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 -0.00000 0.00000 0.00000 2.11027 A73 2.07330 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.043544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717532 2.571033 2 9 0 -3.569024 -1.119709 1.742111 3 9 0 -7.011741 -1.113247 -1.426523 4 8 0 -0.871375 0.273080 -1.265544 5 7 0 -2.120341 2.042579 0.712831 6 7 0 1.547400 -1.021877 0.237513 7 7 0 -1.811960 2.737059 -0.404581 8 7 0 -3.473032 3.764841 0.721328 9 7 0 8.646062 0.961528 -1.665557 10 6 0 -1.558782 -0.215583 -0.141351 11 6 0 -0.888442 -1.567460 0.262994 12 6 0 -1.430082 0.804261 1.015059 13 6 0 -3.037042 -0.461436 -0.474264 14 6 0 -0.806237 -2.524827 -0.929127 15 6 0 0.476071 -1.387607 0.873742 16 6 0 -3.968786 -0.897422 0.469179 17 6 0 -3.518169 -0.259364 -1.770198 18 6 0 2.649626 -0.972634 1.061986 19 6 0 -5.304877 -1.123497 0.181514 20 6 0 -4.850653 -0.472843 -2.110424 21 6 0 -3.111929 2.667135 1.367520 22 6 0 2.402368 -1.318550 2.368225 23 6 0 -5.723341 -0.901796 -1.122342 24 6 0 3.944639 -0.566127 0.496865 25 6 0 -2.653408 3.757821 -0.355638 26 6 0 5.123520 -0.588430 1.258147 27 6 0 4.012550 -0.142371 -0.838927 28 6 0 6.332663 -0.196558 0.707994 29 6 0 5.216854 0.251223 -1.400602 30 6 0 6.386800 0.227256 -0.628481 31 6 0 7.632073 0.631900 -1.200421 32 1 0 -1.531288 -2.011220 1.029337 33 1 0 -0.370860 1.027312 1.166626 34 1 0 -1.849764 0.411545 1.941055 35 1 0 -0.150370 -2.115418 -1.698765 36 1 0 -1.797034 -2.688985 -1.360414 37 1 0 -0.407142 -3.490109 -0.606792 38 1 0 -1.063173 1.229328 -1.327829 39 1 0 -2.812912 0.067738 -2.525793 40 1 0 -5.990690 -1.460208 0.949688 41 1 0 -5.210846 -0.312607 -3.120351 42 1 0 -3.526594 2.297212 2.294938 43 1 0 3.085494 -1.356978 3.204656 44 1 0 -2.666603 4.519262 -1.123459 45 1 0 5.103890 -0.920098 2.290977 46 1 0 3.102765 -0.125651 -1.428312 47 1 0 7.237918 -0.218679 1.305261 48 1 0 5.258035 0.578557 -2.434106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616130 4.273542 6.296977 0.000000 5 N 5.081984 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333965 8.719877 3.128348 4.803034 7 N 5.937849 4.750812 6.550339 2.774374 1.351300 8 N 7.162853 4.990996 6.397770 4.786301 2.189984 9 N 9.353282 12.851151 15.796476 9.550685 11.078846 10 C 3.865285 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678381 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914428 4.091804 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616504 3.612793 2.746578 3.663100 18 C 2.538324 6.257461 9.977699 4.400755 5.653848 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663982 21 C 5.965178 3.832681 6.107905 4.205307 1.342362 22 C 1.712523 6.007418 10.152227 5.143437 5.873024 23 C 7.496824 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636244 11.137371 5.196570 6.605753 25 C 7.079813 5.387875 6.623380 4.018331 2.089938 26 C 4.704442 8.722202 12.439753 6.561248 7.726131 27 C 4.975675 8.068285 11.082548 4.920094 6.692855 28 C 6.079267 9.998250 13.545095 7.484221 8.744543 29 C 6.293516 9.431212 12.304511 6.089766 7.842830 30 C 6.767552 10.322425 13.489060 7.286223 8.801475 31 C 8.192397 11.712865 14.749168 8.511265 10.037935 32 H 2.768476 2.335638 6.072312 3.304541 4.108582 33 H 3.280462 3.894757 7.443636 2.595155 2.073012 34 H 3.418379 2.310881 6.349140 3.355398 2.059616 35 H 4.381668 4.951592 6.939516 2.532282 5.194759 36 H 4.783738 3.902338 5.447980 3.104783 5.175961 37 H 3.818130 4.597134 7.066977 3.848514 5.940294 38 H 5.212524 4.606712 6.393970 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323781 3.855949 40 H 6.937098 2.570669 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458150 42 H 5.871816 3.461613 6.134065 4.881017 2.132005 43 H 2.447238 6.817473 11.111318 6.188423 6.698275 44 H 8.013471 6.389355 7.120199 4.612277 3.131186 45 H 4.435789 8.692557 12.674606 7.055233 7.966022 46 H 4.905847 7.453356 10.162608 3.997408 6.047029 47 H 6.778647 10.853235 14.536702 8.521238 9.645791 48 H 7.116990 9.911704 12.426779 6.247281 8.153956 6 7 8 9 10 6 N 0.000000 7 N 5.082045 0.000000 8 N 6.953523 2.254588 0.000000 9 N 7.612265 10.682360 12.666027 0.000000 10 C 3.231410 2.975144 4.500260 10.384972 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578374 2.428357 3.609010 10.427806 1.547233 13 C 4.673096 3.425792 4.413722 11.829579 1.535099 14 C 3.026469 5.382757 7.028209 10.101632 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522451 4.315647 4.695322 12.928542 2.577940 17 C 5.502028 3.708721 4.733283 12.225795 2.548383 18 C 1.377346 5.984847 7.748978 6.865692 4.442054 19 C 6.853259 5.239071 5.248134 14.226304 3.868046 20 C 6.837348 4.737830 5.279643 13.580010 3.844457 21 C 6.049386 2.198897 1.323978 12.262097 3.605416 22 C 2.314933 6.472787 7.941880 7.775209 4.817179 23 C 7.397790 5.390301 5.499137 14.499890 4.333218 24 C 2.453921 6.697916 8.592410 5.395663 5.551382 25 C 6.390940 1.323776 1.353400 11.713802 4.126991 26 C 3.744089 7.869208 9.650899 4.833086 6.837453 27 C 2.830057 6.511889 8.586888 4.834392 5.615310 28 C 4.878652 8.728048 10.575657 3.510944 7.937043 29 C 4.215341 7.521680 9.610527 3.512008 6.907450 30 C 5.072482 8.577232 10.561855 2.592093 7.972808 31 C 6.467294 9.708493 11.697513 1.163263 9.290408 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956712 2.732891 4.161229 9.451480 2.160266 34 H 4.061709 3.303249 3.920118 11.111819 2.194169 35 H 2.797754 5.289833 7.174565 9.319116 2.831702 36 H 4.064217 5.509609 6.985305 11.066961 2.767779 37 H 3.259640 6.386864 7.987358 10.143893 3.502204 38 H 3.785936 1.919980 4.054046 9.718798 1.934199 39 H 5.275930 3.553409 4.964687 11.525925 2.708999 40 H 7.584334 6.075597 5.804471 15.064489 4.730885 41 H 7.579723 5.313030 5.865498 13.991203 4.713961 42 H 6.402715 3.228132 2.152452 12.870242 4.015211 43 H 3.358863 7.332993 8.684135 7.746894 5.836767 44 H 7.093257 2.103200 2.150051 11.871299 4.960903 45 H 4.108004 8.274649 9.898285 5.633974 7.127676 46 H 2.448950 5.779071 7.937128 5.653882 4.836773 47 H 5.845273 9.672655 11.442634 3.493068 8.914855 48 H 4.844353 7.665699 9.815330 3.495149 7.235771 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821704 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840972 5.828232 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436772 22 C 3.914509 4.585309 6.196900 4.756341 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570828 7.049676 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704356 8.343390 6.610281 4.731304 27 C 5.221574 5.827145 7.066225 5.376331 4.121957 28 C 7.363542 7.833016 9.447712 7.685368 5.978774 29 C 6.584057 7.093873 8.336234 6.648787 5.507580 30 C 7.546183 8.008608 9.450232 7.707407 6.308817 31 C 8.920647 9.330634 10.749545 9.013523 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829397 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240318 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616219 6.467615 41 H 5.630706 5.713421 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939324 6.406793 5.623078 43 H 4.948722 5.464038 7.198742 5.796344 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359233 6.877076 8.609978 6.919092 4.862493 46 H 4.568267 5.232734 6.222556 4.613624 3.713692 47 H 8.303208 8.732976 10.430746 8.661365 6.875695 48 H 7.046908 7.528519 8.586669 6.976485 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774558 4.309839 6.821788 4.537018 4.997872 22 C 6.661480 7.300765 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805587 1.470261 9.271659 9.174085 25 C 4.907324 4.345868 7.246311 5.580868 5.079929 26 C 9.131702 9.162857 2.511223 10.497471 10.528284 27 C 8.122990 7.588984 2.482009 9.424349 8.960039 28 C 10.328025 10.157966 3.780524 11.686263 11.536307 29 C 9.444123 8.757736 3.762024 10.728457 10.118440 30 C 10.474155 9.982421 4.273626 11.797285 11.356349 31 C 11.819743 11.200308 5.702438 13.128437 12.564515 32 H 2.737831 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624096 5.471833 5.749615 34 H 2.893107 4.123966 4.788865 4.170149 5.118785 35 H 4.556732 3.846051 4.094836 5.575689 4.996017 36 H 3.357621 3.005542 5.346651 4.139233 3.846868 37 H 4.534870 4.633542 4.297247 5.496370 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706024 4.802237 7.096319 4.396602 5.369689 43 H 7.580032 8.340401 2.220076 8.921448 9.592404 44 H 5.794191 4.896806 7.949804 6.364289 5.537625 45 H 9.253806 9.553514 2.745286 10.622318 10.893361 46 H 7.362265 6.631104 2.669138 8.618334 7.990162 47 H 11.258328 11.187204 4.656185 12.625499 12.564437 48 H 9.784774 8.841077 4.629541 11.014244 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075052 8.853523 0.000000 24 C 7.810710 2.539041 9.808381 0.000000 25 C 2.090242 7.664844 5.632438 7.934577 0.000000 26 C 8.856257 3.028204 11.109424 1.403498 9.053994 27 C 7.969940 3.776494 9.769576 1.403040 7.738220 28 C 9.891210 4.411627 12.214529 2.425657 9.875115 29 C 9.103173 4.958788 11.004306 2.426308 8.679239 30 C 10.008141 5.219719 12.172681 2.803571 9.709000 31 C 11.232546 6.624901 13.443415 4.232401 10.783142 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825925 6.132690 4.648781 3.870786 34 H 2.647582 4.610458 5.110172 6.051169 4.137415 35 H 6.406696 4.867430 5.732639 4.897978 6.524118 36 H 6.152934 5.780642 4.320486 6.397095 6.580597 37 H 7.008954 4.632466 5.935244 5.357773 7.592185 38 H 3.678260 5.671197 5.128457 5.624176 3.141222 39 H 4.690860 7.285077 3.373465 7.429855 4.283891 40 H 5.049437 8.513268 2.162547 9.985750 6.330020 41 H 5.781461 9.439142 2.145188 9.847407 5.545494 42 H 1.081154 6.944903 5.170798 8.200677 3.149823 43 H 7.614237 1.080627 9.824748 2.948849 8.471827 44 H 3.135867 8.483300 6.223465 8.496774 1.081442 45 H 9.012253 2.731841 11.352533 2.165179 9.437328 46 H 7.364697 4.040700 8.865448 2.146876 7.026059 47 H 10.744820 5.071702 13.204323 3.408799 10.789322 48 H 9.427132 5.900529 11.158081 3.409678 8.776028 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141429 8.077003 7.520683 8.393763 33 H 5.727758 4.960311 6.829745 6.198026 7.037647 34 H 7.077642 6.511671 8.297129 7.818534 8.630033 35 H 6.236099 4.686378 7.176644 5.873413 7.026252 36 H 7.691766 6.364626 8.751142 7.605332 8.718678 37 H 6.518126 5.549317 7.615846 6.801253 7.744477 38 H 6.947423 5.280488 7.802315 6.356157 7.549526 39 H 8.816785 7.033960 9.704059 8.110294 9.394676 40 H 11.152615 10.246983 12.390329 11.578511 12.591283 41 H 11.227040 9.502889 12.162331 10.583590 11.874606 42 H 9.177491 8.521230 10.292824 9.710353 10.540705 43 H 2.921150 4.322646 4.257229 5.323289 5.301072 44 H 9.614915 8.150023 10.323758 8.968939 10.031472 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355011 3.255475 0.000000 34 H 9.991130 2.608149 1.779345 0.000000 35 H 8.268163 3.059467 4.258619 4.745711 0.000000 36 H 9.998097 2.498179 4.714952 4.529433 1.776222 37 H 9.053858 2.475427 4.853187 4.878072 1.774293 38 H 8.716678 4.034416 2.596616 3.460217 3.486851 39 H 10.543842 4.313187 4.529719 4.582422 3.541084 40 H 13.949178 4.494021 6.149578 4.651186 6.446158 41 H 13.019939 5.800374 6.602955 6.118749 5.556929 42 H 11.811293 4.913814 3.583907 2.548084 6.842503 43 H 6.635641 5.145359 4.667418 5.392692 5.923646 44 H 11.008190 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841628 5.918569 7.088655 6.704781 46 H 4.597875 5.574034 4.486547 6.014047 3.822983 47 H 2.675311 8.954793 7.711370 9.131670 8.198085 48 H 2.675983 8.049677 6.697098 8.348098 6.086795 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160639 4.704102 2.417849 0.000000 40 H 4.942997 6.141591 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419901 7.186383 4.509241 5.359043 4.690381 43 H 6.815658 5.592485 6.666621 8.346200 9.352682 44 H 7.264374 8.337994 3.665573 4.669477 7.148535 45 H 8.005272 6.735986 7.466490 9.319488 11.188409 46 H 5.530220 4.930915 4.381907 6.019726 9.493517 47 H 9.738512 8.532593 8.828251 10.760028 13.291498 48 H 7.848800 7.210226 6.450196 8.087615 11.922267 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.484545 7.609230 0.000000 44 H 5.814439 4.166836 9.292438 0.000000 45 H 11.663846 9.210665 2.258229 10.080952 0.000000 46 H 8.486111 7.980054 4.793835 7.413081 4.297529 47 H 13.212365 11.098824 4.705960 11.244836 2.453100 48 H 10.529130 10.123603 6.345225 8.946891 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683202717 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1466 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 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 0.000000578 -0.000002850 -0.000002010 2 9 0.000000393 -0.000002044 -0.000000425 3 9 -0.000000231 0.000001379 0.000000295 4 8 -0.000000260 0.000001366 0.000000565 5 7 0.000000158 -0.000000893 0.000002676 6 7 0.000000134 -0.000000203 -0.000001388 7 7 -0.000000214 0.000000417 0.000003505 8 7 0.000000018 -0.000000818 0.000004969 9 7 -0.000000293 0.000002093 -0.000000590 10 6 -0.000000001 0.000000095 0.000000188 11 6 0.000000076 -0.000000312 -0.000001484 12 6 0.000000168 -0.000001172 0.000001298 13 6 -0.000000054 0.000000429 0.000000160 14 6 -0.000000106 0.000000968 -0.000002549 15 6 0.000000173 -0.000001035 -0.000001450 16 6 0.000000067 -0.000000684 -0.000000030 17 6 -0.000000372 0.000001845 0.000000486 18 6 0.000000197 -0.000001140 -0.000001469 19 6 0.000000085 -0.000000358 -0.000000064 20 6 -0.000000429 0.000002177 0.000000573 21 6 0.000000211 -0.000001630 0.000003747 22 6 0.000000547 -0.000002606 -0.000001847 23 6 -0.000000213 0.000001083 0.000000191 24 6 0.000000133 -0.000000476 -0.000001315 25 6 -0.000000097 0.000000192 0.000004771 26 6 0.000000314 -0.000001295 -0.000001570 27 6 -0.000000141 0.000001037 -0.000000919 28 6 0.000000169 -0.000000610 -0.000001494 29 6 -0.000000179 0.000001684 -0.000000625 30 6 -0.000000038 0.000000891 -0.000000976 31 6 -0.000000539 0.000001401 -0.000000643 32 1 0.000000251 -0.000001199 -0.000001821 33 1 0.000000199 -0.000001324 0.000001311 34 1 0.000000382 -0.000002242 0.000000938 35 1 -0.000000282 0.000001861 -0.000002216 36 1 -0.000000203 0.000001441 -0.000002522 37 1 -0.000000031 0.000000641 -0.000003683 38 1 -0.000000292 0.000001412 0.000001693 39 1 -0.000000506 0.000002690 0.000000743 40 1 0.000000222 -0.000001232 -0.000000316 41 1 -0.000000614 0.000003295 0.000000805 42 1 0.000000385 -0.000002676 0.000003403 43 1 0.000000678 -0.000003496 -0.000002044 44 1 -0.000000352 0.000001152 0.000005646 45 1 0.000000478 -0.000002441 -0.000001956 46 1 -0.000000292 0.000001650 -0.000000662 47 1 0.000000245 -0.000001289 -0.000001604 48 1 -0.000000526 0.000002822 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000034 Search for a local minimum. Step number 111 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 12 13 14 15 16 17 18 19 20 21 111 DE= 4.46D-11 DEPred=-4.04D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00273 0.00299 0.00339 0.00505 Eigenvalues --- 0.00581 0.00924 0.01269 0.01477 0.01494 Eigenvalues --- 0.01803 0.01888 0.01965 0.02057 0.02067 Eigenvalues --- 0.02125 0.02132 0.02159 0.02164 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02473 Eigenvalues --- 0.02506 0.02745 0.02862 0.03868 0.04768 Eigenvalues --- 0.04846 0.04962 0.05313 0.05585 0.05627 Eigenvalues --- 0.05694 0.05810 0.05933 0.06366 0.06967 Eigenvalues --- 0.07284 0.07756 0.08139 0.09333 0.12336 Eigenvalues --- 0.14474 0.14967 0.15629 0.15967 0.16001 Eigenvalues --- 0.16003 0.16003 0.16006 0.16009 0.16017 Eigenvalues --- 0.16030 0.16101 0.16134 0.16911 0.17296 Eigenvalues --- 0.17949 0.18828 0.20040 0.21539 0.21984 Eigenvalues --- 0.22554 0.22718 0.23357 0.23693 0.24132 Eigenvalues --- 0.24159 0.24620 0.24777 0.24926 0.25024 Eigenvalues --- 0.25122 0.25648 0.25801 0.26065 0.26948 Eigenvalues --- 0.27467 0.28316 0.29062 0.29510 0.30372 Eigenvalues --- 0.32198 0.32859 0.33722 0.34434 0.34479 Eigenvalues --- 0.34519 0.34538 0.34823 0.34951 0.35235 Eigenvalues --- 0.35396 0.35412 0.35456 0.35477 0.35538 Eigenvalues --- 0.35585 0.35632 0.35675 0.36011 0.36076 Eigenvalues --- 0.36311 0.41312 0.42032 0.42221 0.42382 Eigenvalues --- 0.42964 0.43909 0.44727 0.45678 0.46251 Eigenvalues --- 0.46612 0.46820 0.47249 0.47428 0.47603 Eigenvalues --- 0.47769 0.48682 0.49181 0.49885 0.52165 Eigenvalues --- 0.53036 0.54124 0.55791 0.56663 0.60904 Eigenvalues --- 0.63896 0.66297 1.26173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.20714165D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.36432409D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006555 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 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-0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.780640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717547 2.571040 2 9 0 -3.569021 -1.119682 1.742126 3 9 0 -7.011750 -1.113248 -1.426495 4 8 0 -0.871375 0.273048 -1.265559 5 7 0 -2.120320 2.042583 0.712795 6 7 0 1.547394 -1.021885 0.237520 7 7 0 -1.811942 2.737042 -0.404631 8 7 0 -3.472991 3.764861 0.721277 9 7 0 8.646041 0.961597 -1.665531 10 6 0 -1.558780 -0.215595 -0.141357 11 6 0 -0.888447 -1.567471 0.263004 12 6 0 -1.430070 0.804264 1.015039 13 6 0 -3.037044 -0.461446 -0.474260 14 6 0 -0.806246 -2.524852 -0.929106 15 6 0 0.476066 -1.387617 0.873750 16 6 0 -3.968786 -0.897412 0.469193 17 6 0 -3.518174 -0.259391 -1.770196 18 6 0 2.649622 -0.972644 1.061991 19 6 0 -5.304880 -1.123484 0.181535 20 6 0 -4.850661 -0.472867 -2.110414 21 6 0 -3.111895 2.667161 1.367483 22 6 0 2.402367 -1.318564 2.368229 23 6 0 -5.723347 -0.901800 -1.122322 24 6 0 3.944632 -0.566128 0.496870 25 6 0 -2.653376 3.757814 -0.355697 26 6 0 5.123532 -0.588538 1.258119 27 6 0 4.012520 -0.142252 -0.838885 28 6 0 6.332672 -0.196648 0.707971 29 6 0 5.216820 0.251360 -1.400554 30 6 0 6.386785 0.227290 -0.628465 31 6 0 7.632054 0.631953 -1.200400 32 1 0 -1.531296 -2.011219 1.029352 33 1 0 -0.370846 1.027309 1.166599 34 1 0 -1.849752 0.411563 1.941041 35 1 0 -0.150377 -2.115454 -1.698749 36 1 0 -1.797044 -2.689011 -1.360392 37 1 0 -0.407155 -3.490132 -0.606760 38 1 0 -1.063168 1.229296 -1.327856 39 1 0 -2.812918 0.067697 -2.525799 40 1 0 -5.990692 -1.460178 0.949717 41 1 0 -5.210856 -0.312644 -3.120341 42 1 0 -3.526556 2.297256 2.294910 43 1 0 3.085494 -1.356984 3.204660 44 1 0 -2.666571 4.519243 -1.123529 45 1 0 5.103920 -0.920310 2.290916 46 1 0 3.102720 -0.125453 -1.428244 47 1 0 7.237943 -0.218852 1.305211 48 1 0 5.257983 0.578789 -2.434029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678952 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.082002 3.627420 6.201767 2.933428 0.000000 6 N 2.562443 5.333957 8.719876 3.128345 4.803017 7 N 5.937868 4.750812 6.550339 2.774370 1.351299 8 N 7.162871 4.991004 6.397787 4.786301 2.189984 9 N 9.353280 12.851132 15.796472 9.550670 11.078786 10 C 3.865294 2.899302 5.673820 1.405392 2.478764 11 C 2.834076 3.094155 6.368325 2.392552 3.840874 12 C 3.678398 2.967379 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419866 2.918842 14 C 3.914421 4.091810 6.383440 2.818809 5.028329 15 C 1.750526 4.145913 7.837972 3.024905 4.305044 16 C 5.229851 1.352618 3.591635 3.738087 3.481342 17 C 6.259748 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257453 9.977697 4.400757 5.653838 19 C 6.535788 2.334238 2.345053 4.868300 4.521906 20 C 7.404427 4.111330 2.355449 4.135805 4.663985 21 C 5.965195 3.832689 6.107919 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143446 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001885 24 C 3.979658 7.636234 11.137369 5.196566 6.605728 25 C 7.079832 5.387879 6.623388 4.018329 2.089938 26 C 4.704441 8.722205 12.439757 6.561265 7.726162 27 C 4.975673 8.068255 11.082537 4.920057 6.692753 28 C 6.079266 9.998249 13.545098 7.484232 8.744555 29 C 6.293514 9.431182 12.304502 6.089731 7.842726 30 C 6.767550 10.322408 13.489056 7.286212 8.801426 31 C 8.192395 11.712847 14.749164 8.511250 10.037878 32 H 2.768476 2.335639 6.072307 3.304540 4.108585 33 H 3.280482 3.894756 7.443637 2.595156 2.073012 34 H 3.418395 2.310880 6.349139 3.355398 2.059617 35 H 4.381662 4.951597 6.939523 2.532278 5.194756 36 H 4.783733 3.902347 5.447987 3.104779 5.175963 37 H 3.818116 4.597140 7.066981 3.848511 5.940294 38 H 5.212538 4.606712 6.393972 0.977280 2.437881 39 H 6.469523 4.494079 4.498143 2.323782 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225442 41 H 8.360013 5.195241 2.598711 4.755454 5.458154 42 H 5.871831 3.461625 6.134083 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188431 6.698279 44 H 8.013490 6.389357 7.120206 4.612274 3.131186 45 H 4.435787 8.692573 12.674614 7.055266 7.966106 46 H 4.905845 7.453312 10.162590 3.997337 6.046865 47 H 6.778647 10.853242 14.536709 8.521260 9.645835 48 H 7.116988 9.911664 12.426764 6.247227 8.153806 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953504 2.254588 0.000000 9 N 7.612266 10.682297 12.665942 0.000000 10 C 3.231403 2.975142 4.500263 10.384954 0.000000 11 C 2.496324 4.452797 5.943370 10.050965 1.562185 12 C 3.578358 2.428357 3.609010 10.427762 1.547233 13 C 4.673092 3.425791 4.413731 11.829566 1.535099 14 C 3.026474 5.382752 7.028213 10.101652 2.553335 15 C 1.298573 4.886926 6.493561 8.872161 2.558257 16 C 5.522446 4.315646 4.695333 12.928528 2.577940 17 C 5.502027 3.708720 4.733295 12.225788 2.548383 18 C 1.377346 5.984839 7.748963 6.865690 4.442051 19 C 6.853255 5.239071 5.248148 14.226293 3.868046 20 C 6.837347 4.737829 5.279658 13.580006 3.844457 21 C 6.049367 2.198897 1.323978 12.262022 3.605419 22 C 2.314934 6.472796 7.941882 7.775206 4.817183 23 C 7.397787 5.390301 5.499153 14.499884 4.333219 24 C 2.453921 6.697893 8.592378 5.395662 5.551374 25 C 6.390923 1.323776 1.353400 11.713724 4.126992 26 C 3.744086 7.869245 9.650932 4.833085 6.837465 27 C 2.830061 6.511779 8.586764 4.834392 5.615275 28 C 4.878650 8.728066 10.575668 3.510943 7.937048 29 C 4.215345 7.521567 9.610394 3.512008 6.907416 30 C 5.072482 8.577183 10.561790 2.592093 7.972793 31 C 6.467294 9.708435 11.697435 1.163263 9.290391 32 H 3.329281 4.968002 6.101491 10.939754 2.143730 33 H 2.956692 2.732893 4.161227 9.451430 2.160266 34 H 4.061694 3.303249 3.920119 11.111776 2.194169 35 H 2.797759 5.289825 7.174566 9.319137 2.831702 36 H 4.064222 5.509605 6.985314 11.066981 2.767779 37 H 3.259649 6.386859 7.987362 10.143926 3.502204 38 H 3.785928 1.919975 4.054045 9.718766 1.934198 39 H 5.275930 3.553408 4.964698 11.525921 2.708999 40 H 7.584330 6.075596 5.804484 15.064477 4.730885 41 H 7.579723 5.313030 5.865514 13.991203 4.713960 42 H 6.402696 3.228132 2.152453 12.870166 4.015216 43 H 3.358864 7.333001 8.684136 7.746888 5.836770 44 H 7.093240 2.103200 2.150051 11.871217 4.960903 45 H 4.107996 8.274741 9.898384 5.633974 7.127703 46 H 2.448959 5.778889 7.936937 5.653883 4.836713 47 H 5.845269 9.672708 11.442686 3.493066 8.914870 48 H 4.844358 7.665530 9.815137 3.495149 7.235721 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875160 2.487552 0.000000 16 C 3.159111 3.104630 1.395820 3.821709 4.490065 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450112 5.912660 4.279817 2.220806 19 C 4.439441 4.407390 2.451825 4.840978 5.828230 20 C 4.746620 4.806242 2.442609 4.686515 6.173818 21 C 4.908738 2.534391 3.631226 6.127588 5.436770 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798236 5.181652 6.530930 24 C 4.941258 5.570808 7.049670 5.332996 3.584387 25 C 5.644149 3.478340 4.238326 6.573627 6.146577 26 C 6.171909 6.704379 8.343398 6.610259 4.731301 27 C 5.221578 5.827067 7.066200 5.376376 4.121960 28 C 7.363539 7.833025 9.447717 7.685356 5.978772 29 C 6.584061 7.093796 8.336209 6.648830 5.507582 30 C 7.546184 8.008572 9.450221 7.707423 6.308817 31 C 8.920648 9.330593 10.749533 9.013541 7.719387 32 H 1.094284 2.817338 2.632475 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767037 1.089875 2.829397 4.236648 3.128193 35 H 2.166450 4.186527 3.545132 1.090927 2.745893 36 H 2.172283 4.240320 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.783997 3.750273 39 H 3.762284 3.871993 2.130501 3.646569 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630705 5.713422 3.427732 5.394068 7.032028 42 H 5.101409 2.874430 3.939335 6.406800 5.623075 43 H 4.948722 5.464042 7.198743 5.796341 3.499027 44 H 6.490939 4.461332 5.036473 7.288202 6.982571 45 H 6.359222 6.877139 8.609997 6.919043 4.862486 46 H 4.568276 5.232609 6.222513 4.613704 3.713697 47 H 8.303203 8.733007 10.430758 8.661338 6.875692 48 H 7.046916 7.528411 8.586632 6.976550 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824347 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774569 4.309849 6.821773 4.537031 4.997885 22 C 6.661479 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386466 8.653488 1.387193 1.386322 24 C 7.920398 7.805585 1.470261 9.271653 9.174083 25 C 4.907329 4.345873 7.246300 5.580874 5.079936 26 C 9.131707 9.162866 2.511222 10.497475 10.528291 27 C 8.122966 7.588966 2.482009 9.424330 8.960026 28 C 10.328026 10.157973 3.780523 11.686264 11.536313 29 C 9.444099 8.757718 3.762024 10.728438 10.118428 30 C 10.474143 9.982416 4.273625 11.797276 11.356345 31 C 11.819730 11.200301 5.702436 13.128426 12.564511 32 H 2.737828 3.854096 4.308106 3.968224 4.821083 33 H 4.139578 4.492887 3.624084 5.471833 5.749616 34 H 2.893106 4.123966 4.788855 4.170149 5.118785 35 H 4.556737 3.846054 4.094837 5.575695 4.996021 36 H 3.357629 3.005542 5.346652 4.139242 3.846869 37 H 4.534875 4.633542 4.297250 5.496375 5.577599 38 H 4.024288 2.904980 4.934036 5.079957 4.225501 39 H 3.352229 1.084116 6.617695 3.867615 2.148755 40 H 2.153071 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706038 4.802250 7.096302 4.396619 5.369704 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794194 4.896810 7.949794 6.364294 5.537631 45 H 9.253821 9.553531 2.745283 10.622329 10.893374 46 H 7.362227 6.631071 2.669138 8.618305 7.990139 47 H 11.258337 11.187217 4.656184 12.625506 12.564448 48 H 9.784740 8.841049 4.629541 11.014218 10.168352 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075066 8.853523 0.000000 24 C 7.810679 2.539040 9.808378 0.000000 25 C 2.090242 7.664850 5.632445 7.934549 0.000000 26 C 8.856286 3.028205 11.109429 1.403498 9.054031 27 C 7.969827 3.776490 9.769562 1.403040 7.738098 28 C 9.891218 4.411627 12.214532 2.425657 9.875131 29 C 9.103056 4.958784 11.004292 2.426308 8.679109 30 C 10.008082 5.219716 12.172676 2.803570 9.708940 31 C 11.232477 6.624898 13.443409 4.232400 10.783071 32 H 4.949734 4.212608 4.840847 5.688375 6.038142 33 H 3.200440 3.825931 6.132690 4.648756 3.870786 34 H 2.647583 4.610461 5.110172 6.051149 4.137416 35 H 6.406698 4.867427 5.732645 4.897984 6.524114 36 H 6.152944 5.780639 4.320493 6.397101 6.580598 37 H 7.008959 4.632459 5.935248 5.357783 7.592184 38 H 3.678260 5.671205 5.128459 5.624165 3.141219 39 H 4.690869 7.285082 3.373465 7.429855 4.283895 40 H 5.049449 8.513264 2.162546 9.985743 6.330026 41 H 5.781474 9.439144 2.145188 9.847407 5.545501 42 H 1.081154 6.944901 5.170816 8.200644 3.149823 43 H 7.614236 1.080628 9.824747 2.948847 8.471832 44 H 3.135868 8.483307 6.223471 8.496746 1.081442 45 H 9.012341 2.731844 11.352544 2.165178 9.437428 46 H 7.364525 4.040695 8.865425 2.146876 7.025864 47 H 10.744864 5.071703 13.204331 3.408799 10.789378 48 H 9.426964 5.900524 11.158061 3.409678 8.775835 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403108 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809045 6.141436 8.077001 7.520690 8.393765 33 H 5.727786 4.960215 6.829755 6.197934 7.037604 34 H 7.077661 6.511600 8.297135 7.818464 8.629998 35 H 6.236077 4.686427 7.176631 5.873460 7.026268 36 H 7.691746 6.364666 8.751130 7.605372 8.718692 37 H 6.518092 5.549387 7.615826 6.801321 7.744502 38 H 6.947449 5.280420 7.802329 6.356091 7.549501 39 H 8.816798 7.033943 9.704069 8.110278 9.394673 40 H 11.152617 10.246964 12.390329 11.578492 12.591273 41 H 11.227048 9.502880 12.162338 10.583582 11.874605 42 H 9.177514 8.521122 10.292827 9.710240 10.540646 43 H 2.921153 4.322639 4.257230 5.323282 5.301066 44 H 9.614956 8.149896 10.323778 8.968803 10.031411 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084760 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354963 3.255478 0.000000 34 H 9.991090 2.608154 1.779345 0.000000 35 H 8.268182 3.059467 4.258613 4.745710 0.000000 36 H 9.998115 2.498179 4.714951 4.529437 1.776223 37 H 9.053888 2.475427 4.853184 4.878074 1.774293 38 H 8.716648 4.034416 2.596616 3.460216 3.486847 39 H 10.543838 4.313182 4.529721 4.582422 3.541085 40 H 13.949166 4.494019 6.149577 4.651185 6.446165 41 H 13.019938 5.800368 6.602956 6.118749 5.556933 42 H 11.811224 4.913823 3.583902 2.548084 6.842508 43 H 6.635635 5.145361 4.667422 5.392694 5.923644 44 H 11.008116 6.969267 4.765359 5.189588 7.119081 45 H 4.581515 6.841617 5.918646 7.088713 6.704732 46 H 4.597874 5.574046 4.486394 6.013938 3.823076 47 H 2.675310 8.954788 7.711407 9.131698 8.198057 48 H 2.675982 8.049687 6.696970 8.348001 6.086866 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819059 0.000000 39 H 3.160635 4.704099 2.417852 0.000000 40 H 4.943007 6.141598 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774296 2.499649 4.300041 42 H 6.419915 7.186391 4.509241 5.359053 4.690398 43 H 6.815656 5.592480 6.666629 8.346205 9.352677 44 H 7.264373 8.337991 3.665570 4.669480 7.148540 45 H 8.005227 6.735908 7.466545 9.319508 11.188418 46 H 5.530291 4.931036 4.381785 6.019693 9.493489 47 H 9.738486 8.532551 8.828285 10.760044 13.291503 48 H 7.848861 7.210327 6.450095 8.087588 11.922241 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484546 7.609226 0.000000 44 H 5.814446 4.166837 9.292444 0.000000 45 H 11.663857 9.210747 2.258242 10.081057 0.000000 46 H 8.486093 7.979893 4.793826 7.412879 4.297529 47 H 13.212377 11.098862 4.705963 11.244897 2.453102 48 H 10.529115 10.123444 6.345215 8.946683 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739907 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690155113 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2431 763. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0073 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 0.000000390 -0.000002871 -0.000002129 2 9 0.000000344 -0.000002052 -0.000000447 3 9 -0.000000262 0.000001361 0.000000288 4 8 -0.000000111 0.000001261 0.000000443 5 7 0.000000094 -0.000000941 0.000002960 6 7 0.000000163 -0.000000201 -0.000001270 7 7 -0.000000076 0.000000365 0.000003422 8 7 0.000000067 -0.000001039 0.000004879 9 7 -0.000000475 0.000002031 -0.000000580 10 6 0.000000018 0.000000050 0.000000340 11 6 0.000000059 -0.000000316 -0.000001419 12 6 0.000000215 -0.000001173 0.000001235 13 6 -0.000000169 0.000000447 -0.000000128 14 6 -0.000000106 0.000000845 -0.000002665 15 6 0.000000296 -0.000000976 -0.000001338 16 6 0.000000005 -0.000000697 0.000000103 17 6 -0.000000316 0.000001848 0.000000570 18 6 0.000000066 -0.000001191 -0.000001625 19 6 0.000000169 -0.000000362 -0.000000006 20 6 -0.000000527 0.000002149 0.000000614 21 6 0.000000217 -0.000001571 0.000003571 22 6 0.000000603 -0.000002543 -0.000001758 23 6 -0.000000126 0.000001133 0.000000100 24 6 0.000000185 -0.000000450 -0.000001279 25 6 -0.000000306 0.000000421 0.000005032 26 6 0.000000366 -0.000001241 -0.000001602 27 6 -0.000000210 0.000001060 -0.000001075 28 6 -0.000000031 -0.000000731 -0.000001162 29 6 -0.000000382 0.000001602 -0.000000577 30 6 -0.000000134 0.000000898 -0.000001114 31 6 -0.000000019 0.000001546 -0.000000743 32 1 0.000000332 -0.000001177 -0.000001792 33 1 0.000000229 -0.000001358 0.000001309 34 1 0.000000356 -0.000002208 0.000000907 35 1 -0.000000288 0.000001884 -0.000002198 36 1 -0.000000186 0.000001460 -0.000002499 37 1 -0.000000063 0.000000651 -0.000003686 38 1 -0.000000371 0.000001507 0.000001649 39 1 -0.000000452 0.000002717 0.000000780 40 1 0.000000232 -0.000001250 -0.000000298 41 1 -0.000000639 0.000003300 0.000000787 42 1 0.000000394 -0.000002578 0.000003348 43 1 0.000000722 -0.000003493 -0.000002051 44 1 -0.000000339 0.000001143 0.000005650 45 1 0.000000505 -0.000002435 -0.000001933 46 1 -0.000000246 0.000001626 -0.000000643 47 1 0.000000321 -0.000001276 -0.000001577 48 1 -0.000000516 0.000002823 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000052 Search for a local minimum. Step number 112 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 13 14 15 16 17 18 19 20 21 112 DE= -4.23D-11 DEPred=-1.78D-11 R= 2.38D+00 Trust test= 2.38D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00048 0.00220 0.00294 0.00332 0.00512 Eigenvalues --- 0.00590 0.00924 0.01278 0.01477 0.01493 Eigenvalues --- 0.01802 0.01893 0.01966 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02187 0.02189 0.02203 0.02212 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02473 Eigenvalues --- 0.02506 0.02736 0.02862 0.03878 0.04774 Eigenvalues --- 0.04867 0.04951 0.05312 0.05588 0.05634 Eigenvalues --- 0.05696 0.05807 0.05937 0.06374 0.06919 Eigenvalues --- 0.07248 0.07772 0.08146 0.09336 0.12407 Eigenvalues --- 0.14611 0.15109 0.15615 0.15966 0.16001 Eigenvalues --- 0.16003 0.16003 0.16006 0.16008 0.16016 Eigenvalues --- 0.16029 0.16101 0.16139 0.16887 0.17286 Eigenvalues --- 0.17989 0.18819 0.20047 0.21717 0.21984 Eigenvalues --- 0.22581 0.22750 0.23367 0.23772 0.24124 Eigenvalues --- 0.24172 0.24624 0.24772 0.24927 0.25023 Eigenvalues --- 0.25122 0.25650 0.25780 0.26057 0.26969 Eigenvalues --- 0.27449 0.28381 0.29061 0.29517 0.30553 Eigenvalues --- 0.32232 0.32894 0.33762 0.34434 0.34479 Eigenvalues --- 0.34523 0.34541 0.34827 0.34965 0.35251 Eigenvalues --- 0.35396 0.35413 0.35460 0.35483 0.35544 Eigenvalues --- 0.35584 0.35628 0.35681 0.36013 0.36069 Eigenvalues --- 0.36308 0.41312 0.42083 0.42294 0.42435 Eigenvalues --- 0.42976 0.43951 0.44749 0.45694 0.46270 Eigenvalues --- 0.46619 0.46883 0.47275 0.47417 0.47610 Eigenvalues --- 0.47784 0.48679 0.49214 0.50012 0.52301 Eigenvalues --- 0.53056 0.54213 0.55869 0.56731 0.61021 Eigenvalues --- 0.63883 0.66272 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.69748051D-12. 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=T Rises=F RFO-DIIS coefs: 0.49711 0.50289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 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3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.093925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717560 2.571031 2 9 0 -3.569019 -1.119689 1.742123 3 9 0 -7.011751 -1.113238 -1.426495 4 8 0 -0.871376 0.273054 -1.265559 5 7 0 -2.120320 2.042580 0.712805 6 7 0 1.547394 -1.021883 0.237516 7 7 0 -1.811942 2.737045 -0.404617 8 7 0 -3.472994 3.764855 0.721296 9 7 0 8.646044 0.961590 -1.665533 10 6 0 -1.558780 -0.215594 -0.141358 11 6 0 -0.888447 -1.567471 0.262996 12 6 0 -1.430069 0.804260 1.015042 13 6 0 -3.037044 -0.461442 -0.474261 14 6 0 -0.806245 -2.524847 -0.929118 15 6 0 0.476067 -1.387621 0.873744 16 6 0 -3.968786 -0.897413 0.469191 17 6 0 -3.518175 -0.259381 -1.770196 18 6 0 2.649622 -0.972646 1.061987 19 6 0 -5.304880 -1.123482 0.181533 20 6 0 -4.850663 -0.472855 -2.110414 21 6 0 -3.111896 2.667153 1.367496 22 6 0 2.402366 -1.318575 2.368224 23 6 0 -5.723348 -0.901792 -1.122323 24 6 0 3.944632 -0.566128 0.496869 25 6 0 -2.653379 3.757816 -0.355678 26 6 0 5.123523 -0.588484 1.258135 27 6 0 4.012531 -0.142305 -0.838902 28 6 0 6.332663 -0.196597 0.707987 29 6 0 5.216832 0.251305 -1.400572 30 6 0 6.386787 0.227287 -0.628466 31 6 0 7.632057 0.631947 -1.200402 32 1 0 -1.531295 -2.011223 1.029343 33 1 0 -0.370845 1.027305 1.166602 34 1 0 -1.849750 0.411555 1.941043 35 1 0 -0.150374 -2.115447 -1.698758 36 1 0 -1.797043 -2.689002 -1.360406 37 1 0 -0.407157 -3.490130 -0.606775 38 1 0 -1.063169 1.229303 -1.327852 39 1 0 -2.812919 0.067709 -2.525798 40 1 0 -5.990692 -1.460180 0.949714 41 1 0 -5.210859 -0.312627 -3.120340 42 1 0 -3.526556 2.297244 2.294922 43 1 0 3.085494 -1.357005 3.204654 44 1 0 -2.666574 4.519249 -1.123506 45 1 0 5.103903 -0.920209 2.290947 46 1 0 3.102739 -0.125546 -1.428274 47 1 0 7.237926 -0.218759 1.305241 48 1 0 5.258003 0.578692 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616143 4.273542 6.296977 0.000000 5 N 5.082003 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333957 8.719877 3.128346 4.803016 7 N 5.937869 4.750811 6.550338 2.774372 1.351300 8 N 7.162871 4.991000 6.397781 4.786302 2.189985 9 N 9.353281 12.851132 15.796474 9.550672 11.078791 10 C 3.865294 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678398 2.967378 6.386946 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918842 14 C 3.914420 4.091811 6.383442 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481341 17 C 6.259748 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257452 9.977697 4.400757 5.653836 19 C 6.535787 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965195 3.832686 6.107914 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143447 5.873028 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636233 11.137370 5.196568 6.605727 25 C 7.079833 5.387877 6.623384 4.018331 2.089938 26 C 4.704441 8.722197 12.439754 6.561257 7.726134 27 C 4.975674 8.068263 11.082543 4.920071 6.692785 28 C 6.079266 9.998242 13.545096 7.484225 8.744532 29 C 6.293515 9.431190 12.304507 6.089744 7.842756 30 C 6.767551 10.322409 13.489058 7.286214 8.801430 31 C 8.192396 11.712847 14.749167 8.511253 10.037883 32 H 2.768474 2.335639 6.072308 3.304540 4.108584 33 H 3.280484 3.894756 7.443636 2.595156 2.073012 34 H 3.418393 2.310879 6.349139 3.355398 2.059617 35 H 4.381660 4.951598 6.939528 2.532280 5.194758 36 H 4.783732 3.902349 5.447989 3.104776 5.175962 37 H 3.818115 4.597138 7.066981 3.848512 5.940294 38 H 5.212540 4.606712 6.393970 0.977280 2.437882 39 H 6.469523 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871830 3.461621 6.134078 4.881019 2.132005 43 H 2.447238 6.817467 11.111315 6.188434 6.698282 44 H 8.013491 6.389355 7.120202 4.612276 3.131186 45 H 4.435788 8.692559 12.674609 7.055251 7.966055 46 H 4.905846 7.453328 10.162600 3.997367 6.046927 47 H 6.778647 10.853230 14.536705 8.521248 9.645797 48 H 7.116989 9.911676 12.426773 6.247247 8.153857 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953503 2.254588 0.000000 9 N 7.612266 10.682304 12.665952 0.000000 10 C 3.231403 2.975143 4.500263 10.384956 0.000000 11 C 2.496324 4.452798 5.943369 10.050964 1.562185 12 C 3.578356 2.428357 3.609010 10.427765 1.547233 13 C 4.673092 3.425791 4.413729 11.829568 1.535099 14 C 3.026476 5.382753 7.028212 10.101649 2.553336 15 C 1.298573 4.886927 6.493561 8.872161 2.558258 16 C 5.522446 4.315646 4.695329 12.928529 2.577940 17 C 5.502028 3.708721 4.733292 12.225790 2.548383 18 C 1.377346 5.984838 7.748962 6.865691 4.442051 19 C 6.853256 5.239070 5.248142 14.226294 3.868046 20 C 6.837349 4.737829 5.279653 13.580009 3.844457 21 C 6.049366 2.198897 1.323978 12.262029 3.605419 22 C 2.314934 6.472796 7.941882 7.775207 4.817183 23 C 7.397788 5.390300 5.499147 14.499886 4.333219 24 C 2.453921 6.697894 8.592379 5.395662 5.551375 25 C 6.390923 1.323776 1.353400 11.713733 4.126992 26 C 3.744088 7.869216 9.650900 4.833085 6.837456 27 C 2.830059 6.511816 8.586804 4.834392 5.615287 28 C 4.878651 8.728043 10.575641 3.510943 7.937041 29 C 4.215343 7.521602 9.610434 3.512008 6.907426 30 C 5.072482 8.577188 10.561796 2.592093 7.972795 31 C 6.467294 9.708441 11.697444 1.163263 9.290392 32 H 3.329281 4.968003 6.101489 10.939753 2.143730 33 H 2.956689 2.732893 4.161228 9.451433 2.160266 34 H 4.061691 3.303249 3.920119 11.111778 2.194168 35 H 2.797760 5.289829 7.174567 9.319133 2.831703 36 H 4.064222 5.509605 6.985311 11.066978 2.767778 37 H 3.259654 6.386861 7.987361 10.143925 3.502204 38 H 3.785929 1.919977 4.054046 9.718771 1.934198 39 H 5.275931 3.553409 4.964696 11.525924 2.708999 40 H 7.584330 6.075595 5.804478 15.064478 4.730885 41 H 7.579725 5.313030 5.865509 13.991206 4.713961 42 H 6.402694 3.228132 2.152452 12.870173 4.015216 43 H 3.358863 7.333005 8.684140 7.746891 5.836771 44 H 7.093240 2.103200 2.150051 11.871228 4.960903 45 H 4.108001 8.274689 9.898323 5.633974 7.127688 46 H 2.448954 5.778961 7.937010 5.653882 4.836736 47 H 5.845271 9.672668 11.442639 3.493067 8.914858 48 H 4.844355 7.665589 9.815203 3.495149 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450110 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840979 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631224 6.127587 5.436769 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570806 7.049671 5.332997 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171912 6.704356 8.343392 6.610274 4.731302 27 C 5.221576 5.827091 7.066209 5.376360 4.121959 28 C 7.363541 7.833007 9.447712 7.685367 5.978773 29 C 6.584059 7.093817 8.336218 6.648816 5.507581 30 C 7.546184 8.008574 9.450223 7.707422 6.308817 31 C 8.920648 9.330595 10.749535 9.013540 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545135 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783997 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101408 2.874431 3.939333 6.406799 5.623074 43 H 4.948722 5.464043 7.198744 5.796340 3.499027 44 H 6.490939 4.461331 5.036473 7.288203 6.982572 45 H 6.359228 6.877100 8.609986 6.919070 4.862489 46 H 4.568271 5.232655 6.222531 4.613671 3.713694 47 H 8.303206 8.732979 10.430749 8.661356 6.875694 48 H 7.046912 7.528446 8.586646 6.976526 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783565 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774566 4.309847 6.821771 4.537026 4.997882 22 C 6.661478 7.300769 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805586 1.470261 9.271653 9.174085 25 C 4.907327 4.345872 7.246300 5.580871 5.079934 26 C 9.131700 9.162862 2.511223 10.497470 10.528289 27 C 8.122974 7.588975 2.482009 9.424337 8.960034 28 C 10.328021 10.157969 3.780524 11.686260 11.536311 29 C 9.444106 8.757727 3.762024 10.728444 10.118435 30 C 10.474144 9.982418 4.273626 11.797277 11.356348 31 C 11.819731 11.200304 5.702437 13.128428 12.564514 32 H 2.737829 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624081 5.471832 5.749616 34 H 2.893106 4.123966 4.788851 4.170148 5.118785 35 H 4.556739 3.846058 4.094837 5.575698 4.996026 36 H 3.357630 3.005542 5.346653 4.139244 3.846870 37 H 4.534874 4.633542 4.297254 5.496374 5.577599 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706034 4.802248 7.096301 4.396614 5.369701 43 H 7.580029 8.340405 2.220076 8.921444 9.592405 44 H 5.794193 4.896809 7.949795 6.364291 5.537629 45 H 9.253810 9.553523 2.745284 10.622321 10.893368 46 H 7.362242 6.631088 2.669138 8.618318 7.990152 47 H 11.258328 11.187210 4.656184 12.625499 12.564443 48 H 9.784753 8.841063 4.629541 11.014228 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075062 8.853522 0.000000 24 C 7.810678 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632442 7.934550 0.000000 26 C 8.856256 3.028204 11.109426 1.403498 9.054000 27 C 7.969862 3.776492 9.769569 1.403040 7.738139 28 C 9.891193 4.411627 12.214529 2.425657 9.875105 29 C 9.103089 4.958786 11.004299 2.426308 8.679150 30 C 10.008087 5.219717 12.172678 2.803571 9.708947 31 C 11.232484 6.624899 13.443411 4.232401 10.783080 32 H 4.949732 4.212607 4.840848 5.688375 6.038142 33 H 3.200442 3.825930 6.132690 4.648754 3.870787 34 H 2.647583 4.610458 5.110172 6.051146 4.137416 35 H 6.406699 4.867425 5.732649 4.897984 6.524117 36 H 6.152941 5.780639 4.320494 6.397101 6.580596 37 H 7.008958 4.632461 5.935247 5.357788 7.592185 38 H 3.678260 5.671207 5.128457 5.624167 3.141221 39 H 4.690867 7.285083 3.373465 7.429857 4.283895 40 H 5.049444 8.513263 2.162546 9.985743 6.330022 41 H 5.781471 9.439145 2.145188 9.847410 5.545499 42 H 1.081154 6.944900 5.170811 8.200643 3.149823 43 H 7.614239 1.080627 9.824746 2.948848 8.471836 44 H 3.135867 8.483309 6.223468 8.496748 1.081442 45 H 9.012285 2.731843 11.352537 2.165178 9.437370 46 H 7.364590 4.040698 8.865437 2.146876 7.025941 47 H 10.744821 5.071702 13.204326 3.408799 10.789333 48 H 9.427020 5.900526 11.158071 3.409678 8.775902 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141433 8.077002 7.520687 8.393764 33 H 5.727759 4.960243 6.829734 6.197958 7.037605 34 H 7.077639 6.511620 8.297117 7.818481 8.629999 35 H 6.236090 4.686408 7.176641 5.873443 7.026266 36 H 7.691760 6.364651 8.751140 7.605358 8.718690 37 H 6.518118 5.549365 7.615848 6.801302 7.744504 38 H 6.947434 5.280446 7.802317 6.356114 7.549505 39 H 8.816793 7.033953 9.704066 8.110287 9.394676 40 H 11.152611 10.246970 12.390324 11.578498 12.591274 41 H 11.227047 9.502888 12.162337 10.583589 11.874609 42 H 9.177485 8.521155 10.292803 9.710272 10.540650 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614924 8.149940 10.323751 8.968846 10.031418 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354966 3.255477 0.000000 34 H 9.991092 2.608153 1.779345 0.000000 35 H 8.268179 3.059467 4.258613 4.745710 0.000000 36 H 9.998112 2.498180 4.714949 4.529437 1.776223 37 H 9.053888 2.475426 4.853184 4.878073 1.774293 38 H 8.716653 4.034416 2.596617 3.460216 3.486849 39 H 10.543841 4.313182 4.529720 4.582422 3.541089 40 H 13.949168 4.494019 6.149577 4.651185 6.446168 41 H 13.019942 5.800369 6.602956 6.118749 5.556938 42 H 11.811230 4.913821 3.583904 2.548084 6.842508 43 H 6.635638 5.145359 4.667425 5.392693 5.923641 44 H 11.008126 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841623 5.918599 7.088675 6.704757 46 H 4.597874 5.574040 4.486449 6.013977 3.823037 47 H 2.675310 8.954791 7.711374 9.131670 8.198074 48 H 2.675982 8.049682 6.697010 8.348031 6.086838 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160633 4.704100 2.417850 0.000000 40 H 4.943009 6.141597 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419913 7.186389 4.509242 5.359052 4.690392 43 H 6.815655 5.592480 6.666634 8.346206 9.352676 44 H 7.264371 8.337993 3.665571 4.669480 7.148536 45 H 8.005252 6.735954 7.466518 9.319500 11.188409 46 H 5.530260 4.930989 4.381836 6.019710 9.493501 47 H 9.738503 8.532583 8.828264 10.760038 13.291495 48 H 7.848837 7.210293 6.450132 8.087602 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484548 7.609228 0.000000 44 H 5.814444 4.166837 9.292449 0.000000 45 H 11.663854 9.210691 2.258235 10.080997 0.000000 46 H 8.486106 7.979953 4.793831 7.412960 4.297529 47 H 13.212374 11.098820 4.705961 11.244850 2.453101 48 H 10.529126 10.123496 6.345220 8.946757 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688915996 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3382 2498. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 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 0.000000557 -0.000002854 -0.000001967 2 9 0.000000365 -0.000002047 -0.000000454 3 9 -0.000000315 0.000001362 0.000000250 4 8 -0.000000236 0.000001358 0.000000584 5 7 -0.000000023 -0.000000883 0.000002997 6 7 -0.000000027 -0.000000284 -0.000001342 7 7 -0.000000075 0.000000286 0.000003494 8 7 0.000000092 -0.000001023 0.000005003 9 7 -0.000000319 0.000002064 -0.000000601 10 6 -0.000000090 0.000000068 0.000000188 11 6 0.000000102 -0.000000343 -0.000001425 12 6 0.000000202 -0.000001199 0.000001257 13 6 -0.000000167 0.000000396 0.000000231 14 6 -0.000000128 0.000000997 -0.000002532 15 6 0.000000219 -0.000000955 -0.000001590 16 6 0.000000199 -0.000000604 -0.000000206 17 6 -0.000000265 0.000001838 0.000000630 18 6 0.000000296 -0.000001128 -0.000001522 19 6 0.000000105 -0.000000369 -0.000000043 20 6 -0.000000392 0.000002206 0.000000493 21 6 0.000000281 -0.000001629 0.000003565 22 6 0.000000475 -0.000002591 -0.000001796 23 6 -0.000000200 0.000001051 0.000000329 24 6 0.000000098 -0.000000466 -0.000001352 25 6 -0.000000305 0.000000492 0.000004805 26 6 0.000000367 -0.000001277 -0.000001570 27 6 -0.000000123 0.000001058 -0.000000947 28 6 0.000000175 -0.000000593 -0.000001587 29 6 -0.000000137 0.000001676 -0.000000558 30 6 -0.000000045 0.000000866 -0.000000981 31 6 -0.000000543 0.000001421 -0.000000598 32 1 0.000000289 -0.000001198 -0.000001843 33 1 0.000000209 -0.000001324 0.000001314 34 1 0.000000395 -0.000002197 0.000000898 35 1 -0.000000287 0.000001849 -0.000002221 36 1 -0.000000186 0.000001436 -0.000002517 37 1 -0.000000026 0.000000635 -0.000003699 38 1 -0.000000304 0.000001415 0.000001659 39 1 -0.000000517 0.000002706 0.000000730 40 1 0.000000233 -0.000001237 -0.000000315 41 1 -0.000000635 0.000003299 0.000000781 42 1 0.000000433 -0.000002635 0.000003297 43 1 0.000000710 -0.000003491 -0.000002008 44 1 -0.000000335 0.000001144 0.000005646 45 1 0.000000482 -0.000002460 -0.000001931 46 1 -0.000000304 0.000001656 -0.000000656 47 1 0.000000233 -0.000001309 -0.000001604 48 1 -0.000000535 0.000002819 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000040 Search for a local minimum. Step number 113 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 14 15 16 17 18 19 20 21 113 DE= -5.09D-11 DEPred=-1.09D-11 R= 4.66D+00 Trust test= 4.66D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00297 0.00300 0.00333 0.00508 Eigenvalues --- 0.00593 0.00925 0.01269 0.01476 0.01499 Eigenvalues --- 0.01803 0.01895 0.01964 0.02057 0.02066 Eigenvalues --- 0.02125 0.02131 0.02160 0.02163 0.02175 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02299 0.02473 Eigenvalues --- 0.02507 0.02742 0.02862 0.03875 0.04794 Eigenvalues --- 0.04850 0.04976 0.05313 0.05586 0.05629 Eigenvalues --- 0.05696 0.05822 0.05934 0.06374 0.06944 Eigenvalues --- 0.07244 0.07773 0.08137 0.09333 0.12365 Eigenvalues --- 0.14609 0.15077 0.15665 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16017 Eigenvalues --- 0.16033 0.16108 0.16139 0.16943 0.17309 Eigenvalues --- 0.17937 0.18831 0.20193 0.21740 0.21984 Eigenvalues --- 0.22591 0.22748 0.23365 0.23725 0.24149 Eigenvalues --- 0.24155 0.24621 0.24774 0.24934 0.25025 Eigenvalues --- 0.25122 0.25649 0.25796 0.26108 0.26971 Eigenvalues --- 0.27490 0.28402 0.29151 0.29514 0.30518 Eigenvalues --- 0.32236 0.32899 0.33778 0.34436 0.34487 Eigenvalues --- 0.34522 0.34550 0.34829 0.35017 0.35256 Eigenvalues --- 0.35395 0.35413 0.35460 0.35476 0.35542 Eigenvalues --- 0.35586 0.35636 0.35696 0.36017 0.36105 Eigenvalues --- 0.36325 0.41348 0.41992 0.42344 0.42446 Eigenvalues --- 0.42967 0.44119 0.44771 0.45697 0.46253 Eigenvalues --- 0.46616 0.46849 0.47261 0.47430 0.47603 Eigenvalues --- 0.47806 0.48669 0.49214 0.50080 0.52315 Eigenvalues --- 0.53085 0.54183 0.55844 0.56742 0.61132 Eigenvalues --- 0.63884 0.66258 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.09337059D-12. 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=T Rises=F RFO-DIIS coefs: 0.35923 0.64077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 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2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 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0.00000 0.00000 1.92750 A55 2.14419 -0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12581 0.00000 -0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 0.00000 2.12285 A68 2.15788 0.00000 -0.00000 0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 -0.00000 0.00000 2.07194 A72 2.11027 -0.00000 -0.00000 -0.00000 -0.00000 2.11027 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0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.160288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717538 2.571041 2 9 0 -3.569023 -1.119688 1.742122 3 9 0 -7.011745 -1.113250 -1.426507 4 8 0 -0.871374 0.273058 -1.265553 5 7 0 -2.120329 2.042583 0.712806 6 7 0 1.547396 -1.021880 0.237520 7 7 0 -1.811949 2.737049 -0.404615 8 7 0 -3.473011 3.764852 0.721289 9 7 0 8.646048 0.961571 -1.665543 10 6 0 -1.558781 -0.215590 -0.141354 11 6 0 -0.888445 -1.567466 0.263004 12 6 0 -1.430075 0.804265 1.015046 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806242 -2.524844 -0.929108 15 6 0 0.476069 -1.387611 0.873750 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518170 -0.259384 -1.770198 18 6 0 2.649624 -0.972639 1.061990 19 6 0 -5.304879 -1.123488 0.181527 20 6 0 -4.850656 -0.472862 -2.110419 21 6 0 -3.111911 2.667151 1.367492 22 6 0 2.402368 -1.318556 2.368230 23 6 0 -5.723343 -0.901800 -1.122331 24 6 0 3.944635 -0.566127 0.496869 25 6 0 -2.653391 3.757815 -0.355680 26 6 0 5.123532 -0.588516 1.258123 27 6 0 4.012528 -0.142279 -0.838895 28 6 0 6.332672 -0.196632 0.707973 29 6 0 5.216830 0.251327 -1.400566 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632061 0.631933 -1.200409 32 1 0 -1.531292 -2.011216 1.029351 33 1 0 -0.370852 1.027313 1.166608 34 1 0 -1.849757 0.411559 1.941046 35 1 0 -0.150373 -2.115444 -1.698750 36 1 0 -1.797040 -2.689003 -1.360395 37 1 0 -0.407151 -3.490125 -0.606764 38 1 0 -1.063170 1.229306 -1.327848 39 1 0 -2.812913 0.067708 -2.525797 40 1 0 -5.990692 -1.460187 0.949706 41 1 0 -5.210850 -0.312636 -3.120347 42 1 0 -3.526574 2.297240 2.294915 43 1 0 3.085495 -1.356977 3.204661 44 1 0 -2.666585 4.519249 -1.123509 45 1 0 5.103916 -0.920265 2.290928 46 1 0 3.102731 -0.125496 -1.428259 47 1 0 7.237940 -0.218821 1.305219 48 1 0 5.257996 0.578735 -2.434048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128345 4.803024 7 N 5.937862 4.750811 6.550339 2.774373 1.351300 8 N 7.162866 4.990997 6.397777 4.786301 2.189985 9 N 9.353280 12.851140 15.796472 9.550674 11.078809 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419866 2.918841 14 C 3.914423 4.091808 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977697 4.400755 5.653843 19 C 6.535790 2.334237 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832682 6.107910 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143443 5.873029 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636239 11.137369 5.196567 6.605739 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722208 12.439756 6.561261 7.726161 27 C 4.975673 8.068264 11.082539 4.920065 6.692781 28 C 6.079266 9.998253 13.545098 7.484230 8.744560 29 C 6.293514 9.431192 12.304503 6.089739 7.842757 30 C 6.767551 10.322416 13.489056 7.286215 8.801446 31 C 8.192395 11.712855 14.749165 8.511254 10.037900 32 H 2.768475 2.335640 6.072310 3.304541 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951595 6.939520 2.532281 5.194759 36 H 4.783734 3.902343 5.447983 3.104780 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871827 3.461616 6.134073 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188428 6.698280 44 H 8.013484 6.389354 7.120201 4.612277 3.131186 45 H 4.435787 8.692573 12.674613 7.055258 7.966094 46 H 4.905846 7.453324 10.162593 3.997353 6.046906 47 H 6.778647 10.853244 14.536708 8.521256 9.645833 48 H 7.116989 9.911675 12.426766 6.247239 8.153847 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682320 12.665976 0.000000 10 C 3.231406 2.975143 4.500261 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427778 1.547233 13 C 4.673093 3.425792 4.413726 11.829570 1.535099 14 C 3.026472 5.382755 7.028210 10.101644 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928533 2.577940 17 C 5.502026 3.708722 4.733288 12.225788 2.548383 18 C 1.377346 5.984843 7.748971 6.865691 4.442052 19 C 6.853257 5.239071 5.248138 14.226296 3.868046 20 C 6.837347 4.737830 5.279649 13.580005 3.844457 21 C 6.049375 2.198897 1.323978 12.262052 3.605417 22 C 2.314934 6.472794 7.941884 7.775207 4.817182 23 C 7.397788 5.390301 5.499143 14.499884 4.333218 24 C 2.453921 6.697903 8.592393 5.395662 5.551377 25 C 6.390930 1.323776 1.353400 11.713754 4.126992 26 C 3.744086 7.869242 9.650935 4.833085 6.837464 27 C 2.830060 6.511809 8.586800 4.834392 5.615284 28 C 4.878650 8.728069 10.575678 3.510944 7.937049 29 C 4.215344 7.521600 9.610435 3.512008 6.907425 30 C 5.072482 8.577202 10.561817 2.592093 7.972799 31 C 6.467294 9.708457 11.697467 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451449 2.160266 34 H 4.061699 3.303249 3.920119 11.111792 2.194168 35 H 2.797757 5.289831 7.174566 9.319128 2.831702 36 H 4.064220 5.509608 6.985308 11.066973 2.767779 37 H 3.259648 6.386862 7.987359 10.143916 3.502204 38 H 3.785931 1.919979 4.054046 9.718777 1.934199 39 H 5.275928 3.553410 4.964693 11.525919 2.708999 40 H 7.584332 6.075596 5.804474 15.064481 4.730885 41 H 7.579722 5.313031 5.865505 13.991200 4.713961 42 H 6.402704 3.228132 2.152452 12.870197 4.015214 43 H 3.358864 7.332999 8.684139 7.746889 5.836769 44 H 7.093247 2.103200 2.150051 11.871249 4.960903 45 H 4.107998 8.274726 9.898372 5.633975 7.127699 46 H 2.448957 5.778935 7.936986 5.653882 4.836727 47 H 5.845270 9.672704 11.442688 3.493067 8.914869 48 H 4.844357 7.665576 9.815192 3.495148 7.235734 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570816 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171910 6.704378 8.343397 6.610262 4.731301 27 C 5.221577 5.827089 7.066206 5.376365 4.121959 28 C 7.363539 7.833028 9.447717 7.685356 5.978772 29 C 6.584060 7.093819 8.336215 6.648819 5.507581 30 C 7.546183 8.008586 9.450225 7.707417 6.308817 31 C 8.920648 9.330608 10.749537 9.013535 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646569 4.948967 40 H 5.149368 5.092272 3.427713 5.616223 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939329 6.406796 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359224 6.877130 8.609994 6.919052 4.862487 46 H 4.568274 5.232640 6.222523 4.613686 3.713696 47 H 8.303204 8.733006 10.430757 8.661342 6.875693 48 H 7.046914 7.528440 8.586641 6.976534 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309843 6.821781 4.537022 4.997878 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805584 1.470261 9.271656 9.174083 25 C 4.907325 4.345871 7.246306 5.580869 5.079933 26 C 9.131708 9.162864 2.511223 10.497476 10.528290 27 C 8.122973 7.588969 2.482009 9.424335 8.960027 28 C 10.328028 10.157971 3.780523 11.686265 11.536311 29 C 9.444106 8.757721 3.762024 10.728443 10.118429 30 C 10.474148 9.982416 4.273626 11.797279 11.356345 31 C 11.819735 11.200302 5.702437 13.128430 12.564511 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624090 5.471833 5.749616 34 H 2.893106 4.123966 4.788859 4.170149 5.118786 35 H 4.556735 3.846053 4.094835 5.575692 4.996019 36 H 3.357625 3.005541 5.346651 4.139238 3.846868 37 H 4.534872 4.633541 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802243 7.096312 4.396608 5.369696 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896809 7.949800 6.364290 5.537628 45 H 9.253820 9.553527 2.745283 10.622329 10.893371 46 H 7.362236 6.631077 2.669138 8.618312 7.990142 47 H 11.258338 11.187214 4.656184 12.625507 12.564445 48 H 9.784749 8.841054 4.629541 11.014224 10.168355 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075058 8.853524 0.000000 24 C 7.810693 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934561 0.000000 26 C 8.856289 3.028205 11.109429 1.403498 9.054031 27 C 7.969860 3.776491 9.769565 1.403040 7.738133 28 C 9.891227 4.411627 12.214532 2.425657 9.875138 29 C 9.103092 4.958785 11.004295 2.426308 8.679148 30 C 10.008107 5.219717 12.172677 2.803570 9.708965 31 C 11.232505 6.624898 13.443410 4.232400 10.783099 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200443 3.825930 6.132690 4.648766 3.870787 34 H 2.647582 4.610461 5.110173 6.051157 4.137416 35 H 6.406697 4.867427 5.732642 4.897981 6.524118 36 H 6.152938 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632461 5.935245 5.357780 7.592185 38 H 3.678260 5.671203 5.128457 5.624170 3.141222 39 H 4.690864 7.285080 3.373465 7.429853 4.283895 40 H 5.049440 8.513268 2.162547 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847406 5.545498 42 H 1.081154 6.944906 5.170805 8.200660 3.149823 43 H 7.614240 1.080627 9.824748 2.948847 8.471832 44 H 3.135867 8.483307 6.223467 8.496759 1.081442 45 H 9.012331 2.731844 11.352543 2.165178 9.437414 46 H 7.364569 4.040696 8.865429 2.146876 7.025914 47 H 10.744866 5.071703 13.204330 3.408799 10.789377 48 H 9.427012 5.900525 11.158064 3.409677 8.775888 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520688 8.393764 33 H 5.727786 4.960242 6.829760 6.197961 7.037620 34 H 7.077662 6.511620 8.297139 7.818484 8.630012 35 H 6.236079 4.686414 7.176631 5.873447 7.026262 36 H 7.691749 6.364656 8.751130 7.605362 8.718687 37 H 6.518097 5.549371 7.615829 6.801305 7.744495 38 H 6.947446 5.280438 7.802330 6.356109 7.549510 39 H 8.816793 7.033944 9.704065 8.110279 9.394672 40 H 11.152619 10.246969 12.390331 11.578497 12.591277 41 H 11.227046 9.502880 12.162335 10.583581 11.874604 42 H 9.177519 8.521155 10.292839 9.710276 10.540671 43 H 2.921153 4.322640 4.257229 5.323283 5.301067 44 H 9.614955 8.149932 10.323783 8.968843 10.031436 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354981 3.255476 0.000000 34 H 9.991105 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258616 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486850 39 H 10.543837 4.313184 4.529720 4.582422 3.541084 40 H 13.949171 4.494021 6.149578 4.651186 6.446162 41 H 13.019936 5.800372 6.602956 6.118750 5.556931 42 H 11.811253 4.913817 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667422 5.392695 5.923644 44 H 11.008145 6.969266 4.765359 5.189587 7.119086 45 H 4.581515 6.841618 5.918635 7.088705 6.704740 46 H 4.597874 5.574044 4.486433 6.013966 3.823055 47 H 2.675310 8.954788 7.711406 9.131698 8.198060 48 H 2.675982 8.049685 6.697005 8.348027 6.086848 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160635 4.704099 2.417849 0.000000 40 H 4.943002 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359048 4.690386 43 H 6.815657 5.592482 6.666627 8.346203 9.352682 44 H 7.264374 8.337994 3.665572 4.669480 7.148535 45 H 8.005235 6.735923 7.466535 9.319502 11.188419 46 H 5.530274 4.931010 4.381815 6.019698 9.493495 47 H 9.738489 8.532557 8.828281 10.760039 13.291505 48 H 7.848846 7.210304 6.450121 8.087592 11.922247 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814443 4.166836 9.292444 0.000000 45 H 11.663854 9.210739 2.258239 10.081041 0.000000 46 H 8.486095 7.979935 4.793828 7.412930 4.297529 47 H 13.212373 11.098867 4.705962 11.244895 2.453102 48 H 10.529116 10.123489 6.345217 8.946740 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687819245 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3354 2945. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2401 719. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 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 0.000000564 -0.000002854 -0.000001951 2 9 0.000000399 -0.000002052 -0.000000410 3 9 -0.000000215 0.000001376 0.000000294 4 8 -0.000000242 0.000001350 0.000000578 5 7 0.000000117 -0.000000864 0.000002719 6 7 0.000000079 -0.000000245 -0.000001340 7 7 -0.000000131 0.000000440 0.000003443 8 7 0.000000051 -0.000000906 0.000004990 9 7 -0.000000356 0.000002060 -0.000000561 10 6 0.000000008 0.000000097 0.000000154 11 6 0.000000086 -0.000000329 -0.000001469 12 6 0.000000183 -0.000001197 0.000001291 13 6 -0.000000031 0.000000443 0.000000182 14 6 -0.000000107 0.000000968 -0.000002541 15 6 0.000000271 -0.000000986 -0.000001550 16 6 0.000000067 -0.000000688 -0.000000010 17 6 -0.000000419 0.000001849 0.000000429 18 6 0.000000187 -0.000001123 -0.000001529 19 6 0.000000051 -0.000000365 -0.000000090 20 6 -0.000000414 0.000002180 0.000000591 21 6 0.000000140 -0.000001586 0.000003763 22 6 0.000000535 -0.000002604 -0.000001849 23 6 -0.000000204 0.000001087 0.000000186 24 6 0.000000149 -0.000000481 -0.000001284 25 6 -0.000000141 0.000000214 0.000004792 26 6 0.000000257 -0.000001288 -0.000001576 27 6 -0.000000173 0.000001015 -0.000000887 28 6 0.000000130 -0.000000660 -0.000001331 29 6 -0.000000312 0.000001667 -0.000000717 30 6 -0.000000123 0.000000848 -0.000000933 31 6 -0.000000236 0.000001512 -0.000000789 32 1 0.000000234 -0.000001196 -0.000001820 33 1 0.000000209 -0.000001321 0.000001309 34 1 0.000000373 -0.000002247 0.000000955 35 1 -0.000000281 0.000001863 -0.000002219 36 1 -0.000000208 0.000001439 -0.000002523 37 1 -0.000000032 0.000000651 -0.000003686 38 1 -0.000000308 0.000001420 0.000001701 39 1 -0.000000510 0.000002698 0.000000751 40 1 0.000000231 -0.000001237 -0.000000309 41 1 -0.000000610 0.000003298 0.000000819 42 1 0.000000398 -0.000002676 0.000003374 43 1 0.000000684 -0.000003490 -0.000002029 44 1 -0.000000341 0.000001149 0.000005645 45 1 0.000000487 -0.000002410 -0.000001965 46 1 -0.000000275 0.000001634 -0.000000666 47 1 0.000000277 -0.000001264 -0.000001599 48 1 -0.000000501 0.000002809 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 Search for a local minimum. Step number 114 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 15 16 17 18 19 20 21 114 DE= 6.68D-11 DEPred=-1.16D-11 R=-5.76D+00 Trust test=-5.76D+00 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00060 0.00224 0.00303 0.00333 0.00510 Eigenvalues --- 0.00599 0.00925 0.01277 0.01480 0.01490 Eigenvalues --- 0.01802 0.01898 0.01965 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02175 Eigenvalues --- 0.02188 0.02189 0.02203 0.02213 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02298 0.02469 Eigenvalues --- 0.02505 0.02743 0.02859 0.03875 0.04754 Eigenvalues --- 0.04845 0.04937 0.05295 0.05586 0.05633 Eigenvalues --- 0.05696 0.05783 0.05939 0.06365 0.06946 Eigenvalues --- 0.07211 0.07759 0.08117 0.09337 0.12396 Eigenvalues --- 0.14486 0.14785 0.15656 0.15968 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16015 Eigenvalues --- 0.16032 0.16102 0.16135 0.16866 0.17258 Eigenvalues --- 0.17964 0.18820 0.19697 0.21662 0.21986 Eigenvalues --- 0.22547 0.22713 0.23383 0.23762 0.24109 Eigenvalues --- 0.24181 0.24626 0.24775 0.24927 0.25025 Eigenvalues --- 0.25104 0.25648 0.25772 0.26007 0.26962 Eigenvalues --- 0.27445 0.28334 0.28985 0.29503 0.30295 Eigenvalues --- 0.32165 0.32854 0.33805 0.34434 0.34483 Eigenvalues --- 0.34523 0.34547 0.34810 0.35001 0.35267 Eigenvalues --- 0.35396 0.35409 0.35444 0.35481 0.35539 Eigenvalues --- 0.35585 0.35630 0.35682 0.36000 0.36085 Eigenvalues --- 0.36315 0.41339 0.42123 0.42170 0.42377 Eigenvalues --- 0.42971 0.43858 0.44735 0.45661 0.46266 Eigenvalues --- 0.46618 0.46959 0.47251 0.47430 0.47599 Eigenvalues --- 0.47808 0.48671 0.49215 0.50103 0.52089 Eigenvalues --- 0.53024 0.54213 0.55783 0.56733 0.61024 Eigenvalues --- 0.63880 0.66204 1.26152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.14507007D-13. 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=T Rises=F RFO-DIIS coefs: 0.65807 0.34193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000615 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.238207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717543 2.571038 2 9 0 -3.569022 -1.119689 1.742122 3 9 0 -7.011747 -1.113247 -1.426504 4 8 0 -0.871375 0.273058 -1.265554 5 7 0 -2.120327 2.042582 0.712807 6 7 0 1.547396 -1.021881 0.237518 7 7 0 -1.811948 2.737048 -0.404615 8 7 0 -3.473007 3.764852 0.721293 9 7 0 8.646048 0.961575 -1.665540 10 6 0 -1.558780 -0.215591 -0.141355 11 6 0 -0.888445 -1.567467 0.263001 12 6 0 -1.430074 0.804264 1.015045 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806243 -2.524844 -0.929112 15 6 0 0.476068 -1.387613 0.873748 16 6 0 -3.968786 -0.897414 0.469188 17 6 0 -3.518172 -0.259383 -1.770197 18 6 0 2.649623 -0.972641 1.061989 19 6 0 -5.304879 -1.123487 0.181528 20 6 0 -4.850658 -0.472860 -2.110418 21 6 0 -3.111907 2.667152 1.367495 22 6 0 2.402368 -1.318560 2.368228 23 6 0 -5.723344 -0.901798 -1.122329 24 6 0 3.944635 -0.566128 0.496869 25 6 0 -2.653389 3.757815 -0.355678 26 6 0 5.123529 -0.588505 1.258127 27 6 0 4.012529 -0.142289 -0.838898 28 6 0 6.332669 -0.196621 0.707978 29 6 0 5.216831 0.251318 -1.400569 30 6 0 6.386790 0.227279 -0.628470 31 6 0 7.632061 0.631936 -1.200407 32 1 0 -1.531293 -2.011218 1.029348 33 1 0 -0.370850 1.027311 1.166607 34 1 0 -1.849755 0.411558 1.941046 35 1 0 -0.150373 -2.115444 -1.698753 36 1 0 -1.797041 -2.689002 -1.360398 37 1 0 -0.407153 -3.490125 -0.606768 38 1 0 -1.063170 1.229306 -1.327849 39 1 0 -2.812915 0.067709 -2.525797 40 1 0 -5.990692 -1.460186 0.949707 41 1 0 -5.210852 -0.312633 -3.120345 42 1 0 -3.526569 2.297241 2.294919 43 1 0 3.085495 -1.356983 3.204659 44 1 0 -2.666584 4.519249 -1.123507 45 1 0 5.103911 -0.920244 2.290935 46 1 0 3.102734 -0.125514 -1.428265 47 1 0 7.237936 -0.218800 1.305227 48 1 0 5.258000 0.578717 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719876 3.128345 4.803022 7 N 5.937863 4.750811 6.550338 2.774373 1.351300 8 N 7.162866 4.990997 6.397778 4.786302 2.189984 9 N 9.353280 12.851138 15.796473 9.550674 11.078805 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091808 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977697 4.400756 5.653841 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832683 6.107912 4.205309 1.342362 22 C 1.712523 6.007417 10.152226 5.143443 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137369 5.196567 6.605736 25 C 7.079827 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722204 12.439756 6.561260 7.726153 27 C 4.975673 8.068265 11.082541 4.920068 6.692785 28 C 6.079266 9.998250 13.545097 7.484228 8.744552 29 C 6.293515 9.431192 12.304505 6.089742 7.842760 30 C 6.767551 10.322414 13.489057 7.286215 8.801443 31 C 8.192395 11.712853 14.749165 8.511254 10.037897 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939522 2.532281 5.194759 36 H 4.783734 3.902344 5.447984 3.104779 5.175962 37 H 3.818119 4.597137 7.066978 3.848513 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461618 6.134076 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188429 6.698280 44 H 8.013485 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692568 12.674612 7.055255 7.966081 46 H 4.905846 7.453326 10.162596 3.997359 6.046917 47 H 6.778647 10.853240 14.536707 8.521253 9.645822 48 H 7.116989 9.911677 12.426769 6.247243 8.153854 6 7 8 9 10 6 N 0.000000 7 N 5.082034 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682318 12.665971 0.000000 10 C 3.231405 2.975143 4.500262 10.384959 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427775 1.547233 13 C 4.673093 3.425791 4.413727 11.829570 1.535099 14 C 3.026473 5.382755 7.028211 10.101646 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522447 4.315645 4.695326 12.928532 2.577940 17 C 5.502027 3.708721 4.733290 12.225789 2.548383 18 C 1.377346 5.984842 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226296 3.868046 20 C 6.837347 4.737829 5.279651 13.580007 3.844457 21 C 6.049373 2.198897 1.323978 12.262047 3.605418 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499144 14.499885 4.333218 24 C 2.453921 6.697902 8.592390 5.395662 5.551377 25 C 6.390929 1.323776 1.353400 11.713751 4.126992 26 C 3.744087 7.869235 9.650924 4.833085 6.837461 27 C 2.830060 6.511814 8.586804 4.834392 5.615286 28 C 4.878650 8.728062 10.575667 3.510943 7.937046 29 C 4.215344 7.521604 9.610438 3.512008 6.907426 30 C 5.072482 8.577200 10.561813 2.592093 7.972798 31 C 6.467294 9.708455 11.697463 1.163263 9.290396 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956697 2.732893 4.161228 9.451445 2.160266 34 H 4.061697 3.303249 3.920119 11.111789 2.194169 35 H 2.797757 5.289830 7.174567 9.319129 2.831702 36 H 4.064220 5.509606 6.985309 11.066974 2.767778 37 H 3.259649 6.386862 7.987360 10.143918 3.502204 38 H 3.785931 1.919978 4.054047 9.718777 1.934198 39 H 5.275929 3.553410 4.964694 11.525921 2.708999 40 H 7.584332 6.075595 5.804475 15.064481 4.730885 41 H 7.579723 5.313030 5.865507 13.991202 4.713961 42 H 6.402701 3.228132 2.152452 12.870191 4.015214 43 H 3.358864 7.333000 8.684138 7.746889 5.836770 44 H 7.093246 2.103200 2.150051 11.871246 4.960903 45 H 4.107999 8.274714 9.898355 5.633974 7.127695 46 H 2.448956 5.778947 7.936998 5.653882 4.836732 47 H 5.845270 9.672693 11.442673 3.493067 8.914865 48 H 4.844357 7.665584 9.815200 3.495148 7.235736 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570814 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171910 6.704372 8.343396 6.610266 4.731302 27 C 5.221577 5.827091 7.066208 5.376363 4.121959 28 C 7.363540 7.833022 9.447715 7.685360 5.978773 29 C 6.584060 7.093820 8.336217 6.648817 5.507581 30 C 7.546184 8.008584 9.450225 7.707418 6.308817 31 C 8.920648 9.330606 10.749537 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359226 6.877120 8.609991 6.919058 4.862488 46 H 4.568274 5.232647 6.222526 4.613680 3.713696 47 H 8.303205 8.732998 10.430755 8.661346 6.875693 48 H 7.046914 7.528444 8.586644 6.976531 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821778 4.537023 4.997880 22 C 6.661480 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805585 1.470261 9.271655 9.174084 25 C 4.907325 4.345871 7.246305 5.580869 5.079933 26 C 9.131705 9.162863 2.511223 10.497474 10.528289 27 C 8.122974 7.588972 2.482009 9.424336 8.960030 28 C 10.328026 10.157970 3.780524 11.686264 11.536311 29 C 9.444107 8.757724 3.762024 10.728444 10.118432 30 C 10.474147 9.982417 4.273626 11.797279 11.356347 31 C 11.819734 11.200303 5.702437 13.128429 12.564512 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846054 4.094835 5.575694 4.996021 36 H 3.357626 3.005541 5.346651 4.139239 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802246 7.096308 4.396611 5.369698 43 H 7.580032 8.340404 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537628 45 H 9.253817 9.553526 2.745284 10.622326 10.893370 46 H 7.362239 6.631081 2.669138 8.618314 7.990146 47 H 11.258334 11.187213 4.656184 12.625504 12.564445 48 H 9.784751 8.841058 4.629541 11.014226 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075060 8.853523 0.000000 24 C 7.810689 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934559 0.000000 26 C 8.856279 3.028205 11.109428 1.403498 9.054022 27 C 7.969863 3.776492 9.769566 1.403040 7.738138 28 C 9.891217 4.411627 12.214531 2.425657 9.875129 29 C 9.103094 4.958785 11.004296 2.426308 8.679153 30 C 10.008102 5.219717 12.172677 2.803570 9.708962 31 C 11.232501 6.624899 13.443410 4.232400 10.783096 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648764 3.870787 34 H 2.647583 4.610460 5.110172 6.051154 4.137416 35 H 6.406698 4.867426 5.732644 4.897982 6.524118 36 H 6.152939 5.780640 4.320490 6.397099 6.580597 37 H 7.008957 4.632462 5.935245 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624170 3.141221 39 H 4.690866 7.285081 3.373465 7.429854 4.283895 40 H 5.049442 8.513266 2.162547 9.985745 6.330020 41 H 5.781470 9.439144 2.145188 9.847407 5.545498 42 H 1.081154 6.944903 5.170808 8.200655 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471833 44 H 3.135867 8.483307 6.223467 8.496757 1.081442 45 H 9.012315 2.731843 11.352541 2.165178 9.437399 46 H 7.364579 4.040697 8.865432 2.146876 7.025927 47 H 10.744852 5.071702 13.204329 3.408799 10.789364 48 H 9.427018 5.900525 11.158067 3.409678 8.775898 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727778 4.960245 6.829752 6.197963 7.037617 34 H 7.077655 6.511621 8.297132 7.818485 8.630009 35 H 6.236083 4.686411 7.176634 5.873445 7.026263 36 H 7.691752 6.364654 8.751133 7.605360 8.718687 37 H 6.518104 5.549368 7.615834 6.801302 7.744497 38 H 6.947442 5.280442 7.802326 6.356113 7.549510 39 H 8.816793 7.033948 9.704065 8.110282 9.394674 40 H 11.152616 10.246970 12.390329 11.578498 12.591277 41 H 11.227046 9.502883 12.162336 10.583584 11.874606 42 H 9.177508 8.521157 10.292828 9.710277 10.540666 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614946 8.149938 10.323775 8.968849 10.031433 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354978 3.255476 0.000000 34 H 9.991102 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745711 0.000000 36 H 9.998109 2.498180 4.714950 4.529435 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716658 4.034416 2.596617 3.460217 3.486850 39 H 10.543838 4.313184 4.529720 4.582422 3.541086 40 H 13.949170 4.494020 6.149578 4.651186 6.446163 41 H 13.019938 5.800371 6.602956 6.118750 5.556933 42 H 11.811247 4.913819 3.583905 2.548084 6.842507 43 H 6.635636 5.145360 4.667423 5.392694 5.923643 44 H 11.008143 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841620 5.918623 7.088695 6.704746 46 H 4.597874 5.574043 4.486441 6.013972 3.823048 47 H 2.675310 8.954789 7.711396 9.131689 8.198065 48 H 2.675982 8.049684 6.697010 8.348030 6.086844 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704099 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359050 4.690389 43 H 6.815657 5.592482 6.666629 8.346204 9.352680 44 H 7.264373 8.337993 3.665572 4.669480 7.148535 45 H 8.005241 6.735933 7.466529 9.319501 11.188416 46 H 5.530269 4.931001 4.381824 6.019703 9.493498 47 H 9.738494 8.532566 8.828276 10.760039 13.291502 48 H 7.848842 7.210298 6.450127 8.087596 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814443 4.166836 9.292445 0.000000 45 H 11.663854 9.210723 2.258238 10.081027 0.000000 46 H 8.486099 7.979944 4.793829 7.412944 4.297529 47 H 13.212373 11.098852 4.705961 11.244882 2.453101 48 H 10.529120 10.123495 6.345218 8.946751 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688015239 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2134 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0073 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 0.000000556 -0.000002867 -0.000001878 2 9 0.000000409 -0.000002065 -0.000000343 3 9 -0.000000126 0.000001389 0.000000321 4 8 -0.000000274 0.000001326 0.000000568 5 7 0.000000292 -0.000000843 0.000002515 6 7 0.000000145 -0.000000246 -0.000001316 7 7 -0.000000251 0.000000592 0.000003420 8 7 -0.000000012 -0.000000837 0.000004959 9 7 -0.000000348 0.000002054 -0.000000590 10 6 0.000000139 0.000000140 0.000000133 11 6 0.000000105 -0.000000375 -0.000001503 12 6 0.000000198 -0.000001239 0.000001307 13 6 0.000000102 0.000000487 0.000000161 14 6 -0.000000106 0.000000973 -0.000002551 15 6 0.000000313 -0.000000932 -0.000001575 16 6 -0.000000024 -0.000000728 0.000000119 17 6 -0.000000568 0.000001863 0.000000238 18 6 0.000000125 -0.000001148 -0.000001554 19 6 -0.000000061 -0.000000365 -0.000000194 20 6 -0.000000427 0.000002152 0.000000685 21 6 -0.000000036 -0.000001523 0.000003860 22 6 0.000000544 -0.000002570 -0.000001882 23 6 -0.000000186 0.000001100 0.000000122 24 6 0.000000149 -0.000000482 -0.000001260 25 6 0.000000061 -0.000000016 0.000004819 26 6 0.000000253 -0.000001293 -0.000001597 27 6 -0.000000189 0.000001019 -0.000000866 28 6 0.000000120 -0.000000659 -0.000001391 29 6 -0.000000261 0.000001685 -0.000000677 30 6 -0.000000081 0.000000860 -0.000000968 31 6 -0.000000309 0.000001494 -0.000000706 32 1 0.000000212 -0.000001221 -0.000001784 33 1 0.000000226 -0.000001334 0.000001309 34 1 0.000000340 -0.000002267 0.000000991 35 1 -0.000000282 0.000001870 -0.000002212 36 1 -0.000000230 0.000001439 -0.000002526 37 1 -0.000000032 0.000000648 -0.000003680 38 1 -0.000000321 0.000001442 0.000001706 39 1 -0.000000482 0.000002704 0.000000773 40 1 0.000000252 -0.000001237 -0.000000296 41 1 -0.000000587 0.000003294 0.000000852 42 1 0.000000371 -0.000002702 0.000003433 43 1 0.000000663 -0.000003493 -0.000002045 44 1 -0.000000361 0.000001158 0.000005665 45 1 0.000000492 -0.000002433 -0.000001979 46 1 -0.000000285 0.000001653 -0.000000661 47 1 0.000000278 -0.000001292 -0.000001606 48 1 -0.000000512 0.000002824 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005665 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000048 Search for a local minimum. Step number 115 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 16 17 18 19 20 21 115 DE= 1.27D-11 DEPred=-2.24D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00271 0.00299 0.00326 0.00505 Eigenvalues --- 0.00590 0.00925 0.01260 0.01476 0.01498 Eigenvalues --- 0.01803 0.01894 0.01964 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02159 0.02162 0.02175 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02299 0.02471 Eigenvalues --- 0.02506 0.02741 0.02861 0.03876 0.04802 Eigenvalues --- 0.04848 0.04976 0.05313 0.05587 0.05629 Eigenvalues --- 0.05697 0.05818 0.05934 0.06370 0.06935 Eigenvalues --- 0.07255 0.07774 0.08137 0.09339 0.12372 Eigenvalues --- 0.14663 0.15117 0.15655 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16013 0.16017 Eigenvalues --- 0.16031 0.16106 0.16140 0.16931 0.17340 Eigenvalues --- 0.17958 0.18836 0.20194 0.21775 0.21987 Eigenvalues --- 0.22602 0.22752 0.23388 0.23729 0.24111 Eigenvalues --- 0.24225 0.24627 0.24777 0.24929 0.25025 Eigenvalues --- 0.25124 0.25650 0.25784 0.26074 0.26967 Eigenvalues --- 0.27472 0.28363 0.29159 0.29515 0.30506 Eigenvalues --- 0.32257 0.32900 0.33855 0.34432 0.34479 Eigenvalues --- 0.34528 0.34538 0.34827 0.34935 0.35226 Eigenvalues --- 0.35397 0.35414 0.35461 0.35484 0.35540 Eigenvalues --- 0.35585 0.35633 0.35709 0.36015 0.36063 Eigenvalues --- 0.36324 0.41354 0.42088 0.42341 0.42557 Eigenvalues --- 0.42975 0.43966 0.44643 0.45690 0.46249 Eigenvalues --- 0.46619 0.47148 0.47293 0.47461 0.47652 Eigenvalues --- 0.47783 0.48679 0.49258 0.50314 0.52262 Eigenvalues --- 0.53002 0.54401 0.55799 0.56736 0.61048 Eigenvalues --- 0.63863 0.66217 1.26266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.90885299D-12. 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=T Rises=F RFO-DIIS coefs: 0.42581 0.57419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 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D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.165381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717536 2.571041 2 9 0 -3.569024 -1.119691 1.742121 3 9 0 -7.011744 -1.113250 -1.426511 4 8 0 -0.871373 0.273061 -1.265551 5 7 0 -2.120331 2.042582 0.712809 6 7 0 1.547397 -1.021880 0.237519 7 7 0 -1.811950 2.737050 -0.404611 8 7 0 -3.473014 3.764850 0.721292 9 7 0 8.646049 0.961567 -1.665545 10 6 0 -1.558780 -0.215590 -0.141353 11 6 0 -0.888444 -1.567465 0.263004 12 6 0 -1.430076 0.804265 1.015048 13 6 0 -3.037042 -0.461442 -0.474261 14 6 0 -0.806242 -2.524842 -0.929109 15 6 0 0.476069 -1.387610 0.873750 16 6 0 -3.968787 -0.897416 0.469187 17 6 0 -3.518170 -0.259382 -1.770198 18 6 0 2.649624 -0.972638 1.061990 19 6 0 -5.304879 -1.123489 0.181525 20 6 0 -4.850655 -0.472860 -2.110420 21 6 0 -3.111914 2.667150 1.367494 22 6 0 2.402369 -1.318554 2.368229 23 6 0 -5.723342 -0.901800 -1.122333 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653392 3.757816 -0.355676 26 6 0 5.123531 -0.588509 1.258125 27 6 0 4.012529 -0.142286 -0.838898 28 6 0 6.332672 -0.196627 0.707974 29 6 0 5.216831 0.251319 -1.400570 30 6 0 6.386792 0.227275 -0.628473 31 6 0 7.632062 0.631930 -1.200411 32 1 0 -1.531292 -2.011216 1.029351 33 1 0 -0.370853 1.027313 1.166612 34 1 0 -1.849759 0.411558 1.941048 35 1 0 -0.150373 -2.115442 -1.698750 36 1 0 -1.797040 -2.689002 -1.360395 37 1 0 -0.407150 -3.490123 -0.606765 38 1 0 -1.063170 1.229309 -1.327845 39 1 0 -2.812912 0.067711 -2.525797 40 1 0 -5.990692 -1.460189 0.949703 41 1 0 -5.210848 -0.312633 -3.120348 42 1 0 -3.526578 2.297238 2.294917 43 1 0 3.085496 -1.356975 3.204661 44 1 0 -2.666587 4.519250 -1.123504 45 1 0 5.103914 -0.920252 2.290932 46 1 0 3.102733 -0.125508 -1.428263 47 1 0 7.237939 -0.218810 1.305221 48 1 0 5.257999 0.578720 -2.434054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201765 2.933429 0.000000 6 N 2.562443 5.333962 8.719876 3.128345 4.803025 7 N 5.937860 4.750812 6.550339 2.774373 1.351300 8 N 7.162864 4.990997 6.397775 4.786301 2.189984 9 N 9.353280 12.851141 15.796471 9.550674 11.078813 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967378 6.386946 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738088 3.481340 17 C 6.259747 3.616504 3.612793 2.746579 3.663102 18 C 2.538324 6.257459 9.977697 4.400754 5.653844 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355448 4.135805 4.663984 21 C 5.965189 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007420 10.152227 5.143441 5.873029 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636240 11.137369 5.196566 6.605741 25 C 7.079824 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722209 12.439756 6.561259 7.726160 27 C 4.975673 8.068267 11.082539 4.920066 6.692788 28 C 6.079266 9.998254 13.545097 7.484228 8.744560 29 C 6.293514 9.431194 12.304502 6.089741 7.842764 30 C 6.767551 10.322417 13.489056 7.286215 8.801449 31 C 8.192395 11.712856 14.749164 8.511254 10.037904 32 H 2.768476 2.335639 6.072310 3.304541 4.108582 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059617 35 H 4.381664 4.951595 6.939518 2.532281 5.194759 36 H 4.783735 3.902342 5.447982 3.104781 5.175962 37 H 3.818121 4.597136 7.066977 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437882 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871827 3.461616 6.134071 4.881018 2.132005 43 H 2.447239 6.817475 11.111318 6.188426 6.698279 44 H 8.013482 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692573 12.674613 7.055255 7.966089 46 H 4.905846 7.453327 10.162593 3.997356 6.046917 47 H 6.778647 10.853245 14.536707 8.521253 9.645831 48 H 7.116989 9.911678 12.426765 6.247242 8.153857 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682324 12.665981 0.000000 10 C 3.231406 2.975143 4.500261 10.384961 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427782 1.547233 13 C 4.673093 3.425792 4.413725 11.829571 1.535099 14 C 3.026472 5.382755 7.028210 10.101643 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315647 4.695325 12.928534 2.577940 17 C 5.502026 3.708721 4.733287 12.225788 2.548384 18 C 1.377346 5.984843 7.748973 6.865691 4.442052 19 C 6.853257 5.239071 5.248137 14.226297 3.868046 20 C 6.837347 4.737830 5.279648 13.580004 3.844457 21 C 6.049377 2.198898 1.323978 12.262057 3.605417 22 C 2.314934 6.472793 7.941884 7.775207 4.817182 23 C 7.397788 5.390301 5.499142 14.499884 4.333219 24 C 2.453921 6.697904 8.592396 5.395662 5.551378 25 C 6.390931 1.323776 1.353400 11.713759 4.126991 26 C 3.744087 7.869240 9.650934 4.833085 6.837463 27 C 2.830060 6.511815 8.586808 4.834392 5.615286 28 C 4.878650 8.728068 10.575678 3.510943 7.937048 29 C 4.215344 7.521606 9.610443 3.512008 6.907427 30 C 5.072482 8.577205 10.561822 2.592093 7.972799 31 C 6.467294 9.708460 11.697472 1.163263 9.290397 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161229 9.451453 2.160266 34 H 4.061702 3.303249 3.920119 11.111796 2.194169 35 H 2.797756 5.289831 7.174565 9.319127 2.831702 36 H 4.064220 5.509608 6.985307 11.066972 2.767779 37 H 3.259647 6.386862 7.987359 10.143914 3.502204 38 H 3.785931 1.919978 4.054046 9.718779 1.934198 39 H 5.275928 3.553410 4.964692 11.525919 2.708999 40 H 7.584333 6.075596 5.804474 15.064482 4.730885 41 H 7.579721 5.313031 5.865504 13.991199 4.713961 42 H 6.402706 3.228132 2.152452 12.870203 4.015213 43 H 3.358863 7.332998 8.684139 7.746889 5.836769 44 H 7.093248 2.103200 2.150051 11.871253 4.960903 45 H 4.107998 8.274720 9.898366 5.633975 7.127697 46 H 2.448956 5.778946 7.936998 5.653882 4.836731 47 H 5.845270 9.672700 11.442685 3.493067 8.914868 48 H 4.844357 7.665585 9.815204 3.495148 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451825 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436772 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570818 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146578 26 C 6.171910 6.704378 8.343397 6.610264 4.731301 27 C 5.221577 5.827095 7.066207 5.376362 4.121959 28 C 7.363539 7.833029 9.447716 7.685357 5.978772 29 C 6.584060 7.093824 8.336217 6.648816 5.507581 30 C 7.546183 8.008590 9.450225 7.707416 6.308817 31 C 8.920648 9.330612 10.749537 9.013534 7.719386 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750272 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623078 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877127 8.609993 6.919055 4.862487 46 H 4.568274 5.232649 6.222525 4.613681 3.713696 47 H 8.303204 8.733005 10.430756 8.661343 6.875693 48 H 7.046914 7.528448 8.586643 6.976530 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824346 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309843 6.821783 4.537021 4.997877 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805584 1.470261 9.271656 9.174082 25 C 4.907325 4.345870 7.246306 5.580869 5.079932 26 C 9.131708 9.162863 2.511223 10.497476 10.528289 27 C 8.122974 7.588969 2.482009 9.424336 8.960027 28 C 10.328028 10.157970 3.780523 11.686265 11.536310 29 C 9.444107 8.757721 3.762024 10.728444 10.118429 30 C 10.474149 9.982416 4.273626 11.797280 11.356345 31 C 11.819736 11.200302 5.702437 13.128430 12.564510 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624091 5.471832 5.749616 34 H 2.893106 4.123966 4.788862 4.170149 5.118785 35 H 4.556734 3.846052 4.094835 5.575691 4.996018 36 H 3.357623 3.005541 5.346651 4.139236 3.846867 37 H 4.534871 4.633541 4.297249 5.496371 5.577597 38 H 4.024287 2.904979 4.934037 5.079956 4.225500 39 H 3.352230 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706028 4.802242 7.096314 4.396607 5.369694 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537627 45 H 9.253820 9.553526 2.745284 10.622329 10.893370 46 H 7.362238 6.631078 2.669138 8.618313 7.990143 47 H 11.258337 11.187213 4.656184 12.625506 12.564444 48 H 9.784751 8.841055 4.629541 11.014225 10.168355 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810696 2.539041 9.808378 0.000000 25 C 2.090242 7.664849 5.632439 7.934563 0.000000 26 C 8.856288 3.028205 11.109428 1.403498 9.054029 27 C 7.969868 3.776492 9.769565 1.403040 7.738140 28 C 9.891228 4.411627 12.214531 2.425657 9.875136 29 C 9.103100 4.958785 11.004295 2.426308 8.679156 30 C 10.008111 5.219717 12.172677 2.803570 9.708968 31 C 11.232511 6.624898 13.443409 4.232400 10.783103 32 H 4.949729 4.212608 4.840851 5.688374 6.038140 33 H 3.200443 3.825930 6.132690 4.648769 3.870787 34 H 2.647583 4.610463 5.110172 6.051160 4.137416 35 H 6.406697 4.867427 5.732641 4.897980 6.524117 36 H 6.152937 5.780640 4.320488 6.397098 6.580597 37 H 7.008956 4.632462 5.935244 5.357779 7.592184 38 H 3.678260 5.671201 5.128457 5.624169 3.141221 39 H 4.690863 7.285079 3.373465 7.429852 4.283893 40 H 5.049440 8.513269 2.162547 9.985747 6.330021 41 H 5.781466 9.439143 2.145188 9.847405 5.545497 42 H 1.081154 6.944907 5.170804 8.200663 3.149823 43 H 7.614240 1.080627 9.824749 2.948847 8.471831 44 H 3.135867 8.483305 6.223467 8.496760 1.081442 45 H 9.012327 2.731844 11.352542 2.165178 9.437407 46 H 7.364580 4.040696 8.865429 2.146876 7.025925 47 H 10.744864 5.071702 13.204329 3.408799 10.789373 48 H 9.427022 5.900525 11.158065 3.409678 8.775899 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727785 4.960249 6.829760 6.197968 7.037624 34 H 7.077662 6.511626 8.297140 7.818490 8.630016 35 H 6.236080 4.686411 7.176632 5.873445 7.026261 36 H 7.691750 6.364653 8.751131 7.605359 8.718686 37 H 6.518099 5.549367 7.615829 6.801300 7.744493 38 H 6.947443 5.280441 7.802328 6.356113 7.549511 39 H 8.816792 7.033944 9.704063 8.110279 9.394671 40 H 11.152619 10.246970 12.390332 11.578499 12.591278 41 H 11.227044 9.502880 12.162333 10.583580 11.874603 42 H 9.177520 8.521162 10.292840 9.710284 10.540676 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614952 8.149939 10.323782 8.968851 10.031439 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354986 3.255475 0.000000 34 H 9.991110 2.608150 1.779345 0.000000 35 H 8.268173 3.059467 4.258617 4.745711 0.000000 36 H 9.998107 2.498180 4.714951 4.529434 1.776223 37 H 9.053876 2.475427 4.853186 4.878072 1.774293 38 H 8.716660 4.034416 2.596616 3.460216 3.486850 39 H 10.543836 4.313185 4.529720 4.582422 3.541084 40 H 13.949172 4.494021 6.149578 4.651186 6.446161 41 H 13.019935 5.800372 6.602956 6.118749 5.556930 42 H 11.811258 4.913817 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392696 5.923644 44 H 11.008149 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841619 5.918630 7.088703 6.704743 46 H 4.597874 5.574043 4.486444 6.013974 3.823049 47 H 2.675311 8.954789 7.711405 9.131698 8.198062 48 H 2.675982 8.049684 6.697015 8.348035 6.086844 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160636 4.704100 2.417850 0.000000 40 H 4.943000 6.141593 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509241 5.359047 4.690386 43 H 6.815657 5.592483 6.666625 8.346202 9.352683 44 H 7.264373 8.337993 3.665571 4.669479 7.148535 45 H 8.005238 6.735928 7.466531 9.319500 11.188419 46 H 5.530270 4.931002 4.381821 6.019699 9.493497 47 H 9.738491 8.532560 8.828278 10.760037 13.291505 48 H 7.848842 7.210297 6.450127 8.087592 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609233 0.000000 44 H 5.814442 4.166837 9.292442 0.000000 45 H 11.663853 9.210736 2.258239 10.081034 0.000000 46 H 8.486095 7.979946 4.793828 7.412942 4.297529 47 H 13.212372 11.098866 4.705961 11.244890 2.453101 48 H 10.529115 10.123500 6.345217 8.946752 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687353436 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2011 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 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 0.000000568 -0.000002851 -0.000002012 2 9 0.000000364 -0.000002039 -0.000000486 3 9 -0.000000316 0.000001364 0.000000265 4 8 -0.000000282 0.000001361 0.000000589 5 7 0.000000051 -0.000000900 0.000002886 6 7 0.000000032 -0.000000249 -0.000001347 7 7 -0.000000155 0.000000308 0.000003550 8 7 0.000000050 -0.000000926 0.000004994 9 7 -0.000000403 0.000002040 -0.000000557 10 6 -0.000000061 0.000000053 0.000000197 11 6 0.000000085 -0.000000321 -0.000001431 12 6 0.000000185 -0.000001180 0.000001283 13 6 -0.000000158 0.000000404 0.000000186 14 6 -0.000000120 0.000000984 -0.000002536 15 6 0.000000164 -0.000001000 -0.000001524 16 6 0.000000183 -0.000000629 -0.000000146 17 6 -0.000000263 0.000001839 0.000000639 18 6 0.000000284 -0.000001124 -0.000001512 19 6 0.000000131 -0.000000364 -0.000000022 20 6 -0.000000400 0.000002201 0.000000513 21 6 0.000000287 -0.000001643 0.000003615 22 6 0.000000519 -0.000002595 -0.000001821 23 6 -0.000000213 0.000001061 0.000000278 24 6 0.000000130 -0.000000465 -0.000001335 25 6 -0.000000223 0.000000386 0.000004780 26 6 0.000000242 -0.000001284 -0.000001587 27 6 -0.000000175 0.000000998 -0.000000846 28 6 0.000000144 -0.000000671 -0.000001283 29 6 -0.000000395 0.000001664 -0.000000736 30 6 -0.000000217 0.000000816 -0.000000894 31 6 -0.000000023 0.000001584 -0.000000846 32 1 0.000000291 -0.000001197 -0.000001847 33 1 0.000000197 -0.000001317 0.000001318 34 1 0.000000401 -0.000002202 0.000000887 35 1 -0.000000286 0.000001850 -0.000002220 36 1 -0.000000187 0.000001438 -0.000002520 37 1 -0.000000027 0.000000635 -0.000003695 38 1 -0.000000282 0.000001426 0.000001651 39 1 -0.000000512 0.000002701 0.000000736 40 1 0.000000221 -0.000001237 -0.000000318 41 1 -0.000000633 0.000003301 0.000000777 42 1 0.000000426 -0.000002649 0.000003323 43 1 0.000000693 -0.000003495 -0.000002024 44 1 -0.000000344 0.000001156 0.000005642 45 1 0.000000493 -0.000002422 -0.000001951 46 1 -0.000000276 0.000001639 -0.000000671 47 1 0.000000295 -0.000001267 -0.000001605 48 1 -0.000000487 0.000002818 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000027 Search for a local minimum. Step number 116 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 17 18 19 20 21 116 DE= -2.73D-12 DEPred=-2.17D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00061 0.00232 0.00301 0.00333 0.00508 Eigenvalues --- 0.00597 0.00925 0.01276 0.01479 0.01491 Eigenvalues --- 0.01803 0.01900 0.01966 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02213 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02472 Eigenvalues --- 0.02506 0.02747 0.02860 0.03877 0.04759 Eigenvalues --- 0.04847 0.04950 0.05292 0.05584 0.05631 Eigenvalues --- 0.05696 0.05817 0.05936 0.06368 0.06938 Eigenvalues --- 0.07227 0.07757 0.08137 0.09338 0.12365 Eigenvalues --- 0.14474 0.14834 0.15647 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16012 0.16017 Eigenvalues --- 0.16031 0.16100 0.16141 0.16910 0.17244 Eigenvalues --- 0.17958 0.18841 0.19877 0.21665 0.21986 Eigenvalues --- 0.22557 0.22714 0.23394 0.23757 0.24115 Eigenvalues --- 0.24173 0.24625 0.24778 0.24931 0.25026 Eigenvalues --- 0.25119 0.25648 0.25786 0.26066 0.26964 Eigenvalues --- 0.27454 0.28356 0.29112 0.29493 0.30297 Eigenvalues --- 0.32146 0.32866 0.33839 0.34436 0.34484 Eigenvalues --- 0.34520 0.34546 0.34814 0.34969 0.35228 Eigenvalues --- 0.35397 0.35414 0.35457 0.35481 0.35542 Eigenvalues --- 0.35584 0.35630 0.35686 0.36000 0.36074 Eigenvalues --- 0.36319 0.41346 0.42071 0.42131 0.42370 Eigenvalues --- 0.42952 0.43910 0.44734 0.45658 0.46282 Eigenvalues --- 0.46626 0.47031 0.47293 0.47465 0.47641 Eigenvalues --- 0.47800 0.48683 0.49218 0.50154 0.52309 Eigenvalues --- 0.53060 0.54223 0.55841 0.56730 0.61036 Eigenvalues --- 0.63865 0.66236 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.99825098D-13. 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=T Rises=F RFO-DIIS coefs: 0.66324 0.33676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 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1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 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1.92750 A55 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 0.00000 -0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07194 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 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3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.997747D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717541 2.571039 2 9 0 -3.569023 -1.119689 1.742122 3 9 0 -7.011746 -1.113248 -1.426506 4 8 0 -0.871374 0.273058 -1.265553 5 7 0 -2.120328 2.042582 0.712807 6 7 0 1.547396 -1.021881 0.237519 7 7 0 -1.811949 2.737048 -0.404614 8 7 0 -3.473009 3.764852 0.721291 9 7 0 8.646048 0.961574 -1.665541 10 6 0 -1.558780 -0.215591 -0.141355 11 6 0 -0.888445 -1.567467 0.263002 12 6 0 -1.430074 0.804264 1.015046 13 6 0 -3.037043 -0.461442 -0.474261 14 6 0 -0.806243 -2.524844 -0.929110 15 6 0 0.476068 -1.387613 0.873749 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518171 -0.259383 -1.770197 18 6 0 2.649624 -0.972640 1.061989 19 6 0 -5.304879 -1.123488 0.181527 20 6 0 -4.850657 -0.472860 -2.110419 21 6 0 -3.111909 2.667151 1.367494 22 6 0 2.402368 -1.318558 2.368228 23 6 0 -5.723344 -0.901799 -1.122330 24 6 0 3.944635 -0.566128 0.496869 25 6 0 -2.653390 3.757815 -0.355679 26 6 0 5.123530 -0.588508 1.258126 27 6 0 4.012529 -0.142286 -0.838897 28 6 0 6.332670 -0.196625 0.707976 29 6 0 5.216831 0.251321 -1.400568 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632061 0.631935 -1.200408 32 1 0 -1.531293 -2.011217 1.029350 33 1 0 -0.370851 1.027311 1.166608 34 1 0 -1.849757 0.411558 1.941046 35 1 0 -0.150373 -2.115444 -1.698751 36 1 0 -1.797041 -2.689002 -1.360397 37 1 0 -0.407152 -3.490125 -0.606766 38 1 0 -1.063170 1.229306 -1.327848 39 1 0 -2.812914 0.067709 -2.525797 40 1 0 -5.990692 -1.460187 0.949706 41 1 0 -5.210851 -0.312633 -3.120346 42 1 0 -3.526572 2.297241 2.294918 43 1 0 3.085495 -1.356980 3.204660 44 1 0 -2.666585 4.519249 -1.123507 45 1 0 5.103913 -0.920251 2.290933 46 1 0 3.102733 -0.125508 -1.428263 47 1 0 7.237938 -0.218807 1.305224 48 1 0 5.257998 0.578723 -2.434052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128345 4.803023 7 N 5.937862 4.750811 6.550338 2.774372 1.351300 8 N 7.162866 4.990998 6.397777 4.786301 2.189985 9 N 9.353280 12.851139 15.796472 9.550674 11.078807 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967379 6.386946 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918841 14 C 3.914422 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229852 1.352618 3.591635 3.738088 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977697 4.400755 5.653842 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832683 6.107911 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143443 5.873029 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137369 5.196567 6.605738 25 C 7.079827 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722206 12.439756 6.561260 7.726156 27 C 4.975673 8.068265 11.082540 4.920066 6.692784 28 C 6.079266 9.998252 13.545097 7.484229 8.744555 29 C 6.293514 9.431193 12.304504 6.089741 7.842759 30 C 6.767551 10.322415 13.489057 7.286215 8.801444 31 C 8.192395 11.712854 14.749165 8.511254 10.037899 32 H 2.768476 2.335639 6.072310 3.304541 4.108583 33 H 3.280476 3.894757 7.443636 2.595156 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059617 35 H 4.381663 4.951596 6.939521 2.532281 5.194758 36 H 4.783734 3.902343 5.447984 3.104780 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458152 42 H 5.871827 3.461617 6.134074 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188428 6.698280 44 H 8.013485 6.389354 7.120200 4.612276 3.131186 45 H 4.435787 8.692571 12.674612 7.055256 7.966086 46 H 4.905846 7.453326 10.162594 3.997356 6.046913 47 H 6.778647 10.853242 14.536707 8.521254 9.645827 48 H 7.116989 9.911677 12.426767 6.247242 8.153852 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682319 12.665974 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427777 1.547233 13 C 4.673093 3.425791 4.413726 11.829570 1.535099 14 C 3.026473 5.382755 7.028211 10.101645 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502027 3.708721 4.733289 12.225789 2.548384 18 C 1.377346 5.984843 7.748970 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226296 3.868046 20 C 6.837347 4.737829 5.279650 13.580006 3.844457 21 C 6.049374 2.198898 1.323978 12.262050 3.605418 22 C 2.314934 6.472794 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499143 14.499885 4.333219 24 C 2.453921 6.697902 8.592392 5.395662 5.551377 25 C 6.390929 1.323776 1.353400 11.713752 4.126991 26 C 3.744087 7.869237 9.650929 4.833086 6.837462 27 C 2.830060 6.511812 8.586803 4.834392 5.615285 28 C 4.878650 8.728065 10.575671 3.510944 7.937047 29 C 4.215344 7.521603 9.610437 3.512008 6.907426 30 C 5.072482 8.577201 10.561815 2.592093 7.972798 31 C 6.467294 9.708456 11.697465 1.163263 9.290396 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956699 2.732893 4.161228 9.451448 2.160266 34 H 4.061699 3.303249 3.920119 11.111791 2.194169 35 H 2.797757 5.289830 7.174566 9.319129 2.831702 36 H 4.064220 5.509607 6.985308 11.066974 2.767778 37 H 3.259648 6.386862 7.987359 10.143918 3.502204 38 H 3.785930 1.919978 4.054046 9.718777 1.934198 39 H 5.275929 3.553409 4.964693 11.525920 2.708999 40 H 7.584332 6.075595 5.804475 15.064482 4.730885 41 H 7.579722 5.313030 5.865506 13.991201 4.713961 42 H 6.402703 3.228132 2.152452 12.870195 4.015214 43 H 3.358864 7.333000 8.684139 7.746889 5.836769 44 H 7.093246 2.103200 2.150051 11.871247 4.960903 45 H 4.107998 8.274718 9.898361 5.633975 7.127696 46 H 2.448956 5.778943 7.936994 5.653883 4.836730 47 H 5.845270 9.672697 11.442678 3.493067 8.914867 48 H 4.844357 7.665581 9.815198 3.495149 7.235736 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912661 4.279816 2.220806 19 C 4.439442 4.407390 2.451825 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908736 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570815 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146578 26 C 6.171910 6.704374 8.343396 6.610265 4.731301 27 C 5.221577 5.827091 7.066207 5.376363 4.121959 28 C 7.363540 7.833025 9.447716 7.685359 5.978772 29 C 6.584060 7.093820 8.336216 6.648818 5.507581 30 C 7.546184 8.008585 9.450225 7.707418 6.308817 31 C 8.920648 9.330608 10.749537 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149369 5.092272 3.427713 5.616223 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032029 42 H 5.101407 2.874431 3.939330 6.406797 5.623077 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877124 8.609992 6.919056 4.862487 46 H 4.568274 5.232646 6.222525 4.613682 3.713696 47 H 8.303204 8.733001 10.430755 8.661345 6.875693 48 H 7.046914 7.528444 8.586643 6.976532 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774563 4.309844 6.821780 4.537023 4.997878 22 C 6.661481 7.300768 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805585 1.470261 9.271655 9.174083 25 C 4.907325 4.345870 7.246305 5.580869 5.079932 26 C 9.131707 9.162863 2.511223 10.497475 10.528289 27 C 8.122974 7.588970 2.482009 9.424336 8.960028 28 C 10.328027 10.157970 3.780524 11.686264 11.536311 29 C 9.444106 8.757722 3.762024 10.728443 10.118430 30 C 10.474148 9.982417 4.273626 11.797279 11.356346 31 C 11.819735 11.200303 5.702437 13.128430 12.564511 32 H 2.737830 3.854098 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624089 5.471832 5.749616 34 H 2.893106 4.123966 4.788859 4.170149 5.118785 35 H 4.556735 3.846054 4.094835 5.575693 4.996020 36 H 3.357625 3.005541 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577597 38 H 4.024287 2.904978 4.934037 5.079955 4.225500 39 H 3.352230 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706031 4.802245 7.096310 4.396610 5.369697 43 H 7.580033 8.340404 2.220076 8.921447 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537627 45 H 9.253818 9.553526 2.745284 10.622328 10.893370 46 H 7.362238 6.631079 2.669138 8.618313 7.990144 47 H 11.258336 11.187213 4.656184 12.625505 12.564445 48 H 9.784751 8.841056 4.629541 11.014225 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075058 8.853524 0.000000 24 C 7.810691 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632439 7.934560 0.000000 26 C 8.856283 3.028205 11.109428 1.403498 9.054025 27 C 7.969863 3.776492 9.769565 1.403040 7.738136 28 C 9.891222 4.411627 12.214531 2.425657 9.875132 29 C 9.103094 4.958785 11.004296 2.426308 8.679151 30 C 10.008105 5.219717 12.172677 2.803570 9.708963 31 C 11.232503 6.624899 13.443410 4.232401 10.783097 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648765 3.870787 34 H 2.647583 4.610461 5.110172 6.051156 4.137416 35 H 6.406698 4.867427 5.732643 4.897981 6.524117 36 H 6.152938 5.780640 4.320489 6.397099 6.580596 37 H 7.008956 4.632462 5.935245 5.357782 7.592185 38 H 3.678260 5.671203 5.128457 5.624169 3.141221 39 H 4.690865 7.285080 3.373465 7.429853 4.283894 40 H 5.049441 8.513268 2.162547 9.985746 6.330020 41 H 5.781468 9.439144 2.145188 9.847407 5.545497 42 H 1.081154 6.944905 5.170807 8.200658 3.149823 43 H 7.614239 1.080627 9.824748 2.948847 8.471832 44 H 3.135867 8.483307 6.223466 8.496758 1.081442 45 H 9.012321 2.731843 11.352541 2.165178 9.437404 46 H 7.364576 4.040697 8.865430 2.146876 7.025922 47 H 10.744858 5.071702 13.204329 3.408799 10.789368 48 H 9.427017 5.900525 11.158066 3.409678 8.775894 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727781 4.960245 6.829756 6.197963 7.037619 34 H 7.077658 6.511622 8.297136 7.818486 8.630011 35 H 6.236081 4.686412 7.176633 5.873446 7.026262 36 H 7.691751 6.364654 8.751132 7.605360 8.718687 37 H 6.518102 5.549369 7.615832 6.801303 7.744496 38 H 6.947443 5.280441 7.802327 6.356111 7.549510 39 H 8.816793 7.033946 9.704065 8.110281 9.394672 40 H 11.152618 10.246970 12.390330 11.578498 12.591277 41 H 11.227045 9.502882 12.162335 10.583583 11.874604 42 H 9.177513 8.521157 10.292832 9.710278 10.540669 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614949 8.149936 10.323778 8.968847 10.031434 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354980 3.255476 0.000000 34 H 9.991105 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258616 4.745711 0.000000 36 H 9.998109 2.498180 4.714951 4.529435 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716658 4.034416 2.596617 3.460217 3.486850 39 H 10.543837 4.313184 4.529720 4.582422 3.541085 40 H 13.949171 4.494021 6.149578 4.651186 6.446163 41 H 13.019937 5.800372 6.602956 6.118749 5.556932 42 H 11.811250 4.913818 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667422 5.392695 5.923643 44 H 11.008144 6.969266 4.765359 5.189587 7.119085 45 H 4.581515 6.841619 5.918627 7.088699 6.704744 46 H 4.597875 5.574043 4.486439 6.013970 3.823050 47 H 2.675311 8.954789 7.711400 9.131693 8.198063 48 H 2.675982 8.049684 6.697009 8.348030 6.086845 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815657 5.592482 6.666627 8.346203 9.352681 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005239 6.735930 7.466531 9.319501 11.188417 46 H 5.530271 4.931004 4.381821 6.019700 9.493497 47 H 9.738492 8.532563 8.828277 10.760038 13.291503 48 H 7.848843 7.210300 6.450125 8.087594 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814442 4.166837 9.292444 0.000000 45 H 11.663854 9.210729 2.258238 10.081031 0.000000 46 H 8.486097 7.979942 4.793829 7.412939 4.297529 47 H 13.212373 11.098858 4.705961 11.244886 2.453101 48 H 10.529118 10.123494 6.345217 8.946747 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687673696 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2794 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2423 761. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 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 0.000000565 -0.000002848 -0.000001980 2 9 0.000000369 -0.000002046 -0.000000461 3 9 -0.000000302 0.000001364 0.000000261 4 8 -0.000000253 0.000001363 0.000000587 5 7 0.000000028 -0.000000885 0.000002896 6 7 0.000000051 -0.000000256 -0.000001356 7 7 -0.000000116 0.000000312 0.000003539 8 7 0.000000062 -0.000000961 0.000004980 9 7 -0.000000354 0.000002053 -0.000000583 10 6 -0.000000072 0.000000077 0.000000178 11 6 0.000000095 -0.000000330 -0.000001442 12 6 0.000000185 -0.000001170 0.000001267 13 6 -0.000000155 0.000000398 0.000000212 14 6 -0.000000124 0.000000988 -0.000002535 15 6 0.000000185 -0.000000988 -0.000001528 16 6 0.000000174 -0.000000621 -0.000000166 17 6 -0.000000269 0.000001841 0.000000622 18 6 0.000000279 -0.000001124 -0.000001508 19 6 0.000000120 -0.000000368 -0.000000036 20 6 -0.000000406 0.000002201 0.000000506 21 6 0.000000280 -0.000001646 0.000003609 22 6 0.000000500 -0.000002592 -0.000001833 23 6 -0.000000207 0.000001057 0.000000297 24 6 0.000000110 -0.000000464 -0.000001347 25 6 -0.000000244 0.000000417 0.000004792 26 6 0.000000288 -0.000001277 -0.000001589 27 6 -0.000000144 0.000001018 -0.000000875 28 6 0.000000165 -0.000000626 -0.000001434 29 6 -0.000000264 0.000001663 -0.000000656 30 6 -0.000000135 0.000000839 -0.000000937 31 6 -0.000000306 0.000001496 -0.000000714 32 1 0.000000283 -0.000001201 -0.000001837 33 1 0.000000205 -0.000001326 0.000001315 34 1 0.000000395 -0.000002212 0.000000906 35 1 -0.000000286 0.000001852 -0.000002220 36 1 -0.000000190 0.000001437 -0.000002520 37 1 -0.000000026 0.000000636 -0.000003694 38 1 -0.000000292 0.000001415 0.000001665 39 1 -0.000000517 0.000002704 0.000000732 40 1 0.000000226 -0.000001238 -0.000000319 41 1 -0.000000631 0.000003301 0.000000784 42 1 0.000000417 -0.000002652 0.000003327 43 1 0.000000692 -0.000003495 -0.000002023 44 1 -0.000000339 0.000001151 0.000005645 45 1 0.000000487 -0.000002431 -0.000001938 46 1 -0.000000285 0.000001641 -0.000000668 47 1 0.000000262 -0.000001278 -0.000001606 48 1 -0.000000505 0.000002810 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000018 Search for a local minimum. Step number 117 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 18 19 20 21 117 Trust test= 0.00D+00 RLast= 8.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00057 0.00235 0.00299 0.00329 0.00508 Eigenvalues --- 0.00586 0.00925 0.01267 0.01476 0.01494 Eigenvalues --- 0.01803 0.01891 0.01964 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02162 0.02174 Eigenvalues --- 0.02187 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02473 Eigenvalues --- 0.02506 0.02741 0.02861 0.03875 0.04786 Eigenvalues --- 0.04849 0.04962 0.05305 0.05584 0.05629 Eigenvalues --- 0.05695 0.05825 0.05932 0.06369 0.06939 Eigenvalues --- 0.07236 0.07768 0.08133 0.09335 0.12376 Eigenvalues --- 0.14614 0.15053 0.15645 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16018 Eigenvalues --- 0.16031 0.16103 0.16140 0.16927 0.17305 Eigenvalues --- 0.17961 0.18828 0.20099 0.21754 0.21986 Eigenvalues --- 0.22586 0.22743 0.23373 0.23738 0.24127 Eigenvalues --- 0.24178 0.24623 0.24775 0.24932 0.25026 Eigenvalues --- 0.25126 0.25649 0.25793 0.26094 0.26961 Eigenvalues --- 0.27457 0.28387 0.29121 0.29515 0.30498 Eigenvalues --- 0.32204 0.32899 0.33802 0.34436 0.34484 Eigenvalues --- 0.34521 0.34547 0.34824 0.34993 0.35221 Eigenvalues --- 0.35396 0.35414 0.35463 0.35481 0.35542 Eigenvalues --- 0.35584 0.35631 0.35691 0.36012 0.36088 Eigenvalues --- 0.36310 0.41323 0.42061 0.42296 0.42417 Eigenvalues --- 0.42968 0.43964 0.44722 0.45690 0.46271 Eigenvalues --- 0.46628 0.46994 0.47279 0.47447 0.47616 Eigenvalues --- 0.47801 0.48673 0.49229 0.50131 0.52301 Eigenvalues --- 0.53060 0.54230 0.55844 0.56732 0.61073 Eigenvalues --- 0.63845 0.66165 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.39313563D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.68223619D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 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0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.484128D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571039 2 9 0 -3.569024 -1.119695 1.742118 3 9 0 -7.011743 -1.113250 -1.426514 4 8 0 -0.871374 0.273066 -1.265549 5 7 0 -2.120334 2.042582 0.712815 6 7 0 1.547398 -1.021879 0.237518 7 7 0 -1.811953 2.737053 -0.404603 8 7 0 -3.473021 3.764847 0.721301 9 7 0 8.646053 0.961555 -1.665549 10 6 0 -1.558781 -0.215587 -0.141352 11 6 0 -0.888444 -1.567463 0.263001 12 6 0 -1.430078 0.804264 1.015051 13 6 0 -3.037042 -0.461440 -0.474262 14 6 0 -0.806240 -2.524838 -0.929113 15 6 0 0.476070 -1.387609 0.873748 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518169 -0.259377 -1.770198 18 6 0 2.649625 -0.972637 1.061989 19 6 0 -5.304878 -1.123492 0.181521 20 6 0 -4.850654 -0.472856 -2.110422 21 6 0 -3.111919 2.667145 1.367501 22 6 0 2.402369 -1.318552 2.368229 23 6 0 -5.723342 -0.901799 -1.122336 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653398 3.757817 -0.355666 26 6 0 5.123529 -0.588490 1.258130 27 6 0 4.012535 -0.142307 -0.838905 28 6 0 6.332670 -0.196611 0.707979 29 6 0 5.216838 0.251294 -1.400578 30 6 0 6.386794 0.227269 -0.628475 31 6 0 7.632066 0.631921 -1.200414 32 1 0 -1.531291 -2.011217 1.029348 33 1 0 -0.370855 1.027313 1.166616 34 1 0 -1.849761 0.411555 1.941050 35 1 0 -0.150372 -2.115435 -1.698754 36 1 0 -1.797038 -2.688997 -1.360400 37 1 0 -0.407148 -3.490119 -0.606771 38 1 0 -1.063171 1.229314 -1.327841 39 1 0 -2.812911 0.067718 -2.525796 40 1 0 -5.990692 -1.460194 0.949698 41 1 0 -5.210847 -0.312626 -3.120349 42 1 0 -3.526583 2.297230 2.294922 43 1 0 3.085495 -1.356974 3.204660 44 1 0 -2.666593 4.519253 -1.123492 45 1 0 5.103909 -0.920214 2.290943 46 1 0 3.102742 -0.125544 -1.428276 47 1 0 7.237935 -0.218779 1.305231 48 1 0 5.258009 0.578679 -2.434067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719876 3.128345 4.803028 7 N 5.937857 4.750812 6.550339 2.774373 1.351300 8 N 7.162861 4.990995 6.397773 4.786301 2.189985 9 N 9.353281 12.851144 15.796472 9.550677 11.078823 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257460 9.977698 4.400754 5.653846 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832681 6.107907 4.205308 1.342362 22 C 1.712523 6.007420 10.152227 5.143440 5.873027 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636242 11.137370 5.196567 6.605745 25 C 7.079821 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722207 12.439755 6.561257 7.726154 27 C 4.975674 8.068272 11.082541 4.920073 6.692806 28 C 6.079266 9.998254 13.545097 7.484227 8.744557 29 C 6.293515 9.431199 12.304505 6.089747 7.842782 30 C 6.767551 10.322420 13.489057 7.286217 8.801457 31 C 8.192396 11.712859 14.749165 8.511257 10.037913 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951594 6.939518 2.532282 5.194759 36 H 4.783736 3.902340 5.447981 3.104782 5.175961 37 H 3.818124 4.597135 7.066977 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461614 6.134069 4.881017 2.132005 43 H 2.447239 6.817475 11.111319 6.188425 6.698278 44 H 8.013479 6.389354 7.120199 4.612277 3.131186 45 H 4.435788 8.692570 12.674611 7.055250 7.966073 46 H 4.905846 7.453334 10.162596 3.997369 6.046946 47 H 6.778647 10.853243 14.536706 8.521250 9.645823 48 H 7.116989 9.911685 12.426769 6.247252 8.153883 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682335 12.665996 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427789 1.547233 13 C 4.673094 3.425792 4.413723 11.829573 1.535099 14 C 3.026471 5.382756 7.028209 10.101640 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522449 4.315646 4.695323 12.928536 2.577940 17 C 5.502027 3.708721 4.733285 12.225790 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853258 5.239071 5.248135 14.226299 3.868046 20 C 6.837347 4.737830 5.279645 13.580006 3.844457 21 C 6.049380 2.198897 1.323978 12.262070 3.605416 22 C 2.314934 6.472792 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499139 14.499886 4.333218 24 C 2.453921 6.697908 8.592401 5.395662 5.551379 25 C 6.390934 1.323776 1.353400 11.713772 4.126991 26 C 3.744087 7.869233 9.650927 4.833085 6.837461 27 C 2.830059 6.511835 8.586830 4.834392 5.615292 28 C 4.878651 8.728064 10.575675 3.510944 7.937047 29 C 4.215343 7.521627 9.610467 3.512008 6.907433 30 C 5.072482 8.577214 10.561833 2.592093 7.972802 31 C 6.467294 9.708470 11.697485 1.163263 9.290401 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956705 2.732892 4.161229 9.451461 2.160266 34 H 4.061704 3.303249 3.920119 11.111803 2.194169 35 H 2.797755 5.289832 7.174565 9.319124 2.831702 36 H 4.064219 5.509608 6.985306 11.066969 2.767779 37 H 3.259645 6.386863 7.987358 10.143908 3.502204 38 H 3.785932 1.919979 4.054046 9.718784 1.934198 39 H 5.275928 3.553410 4.964690 11.525920 2.708999 40 H 7.584333 6.075596 5.804471 15.064484 4.730885 41 H 7.579722 5.313031 5.865501 13.991200 4.713961 42 H 6.402709 3.228132 2.152452 12.870215 4.015212 43 H 3.358863 7.332996 8.684138 7.746891 5.836768 44 H 7.093251 2.103200 2.150051 11.871268 4.960903 45 H 4.108000 8.274703 9.898348 5.633974 7.127692 46 H 2.448955 5.778978 7.937032 5.653882 4.836742 47 H 5.845271 9.672690 11.442675 3.493067 8.914865 48 H 4.844356 7.665616 9.815238 3.495148 7.235746 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570821 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704373 8.343395 6.610268 4.731302 27 C 5.221576 5.827108 7.066212 5.376354 4.121959 28 C 7.363540 7.833026 9.447716 7.685359 5.978773 29 C 6.584059 7.093838 8.336221 6.648809 5.507581 30 C 7.546183 8.008595 9.450227 7.707414 6.308817 31 C 8.920648 9.330618 10.749539 9.013531 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236646 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874431 3.939327 6.406794 5.623078 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359227 6.877115 8.609989 6.919064 4.862489 46 H 4.568272 5.232671 6.222533 4.613666 3.713695 47 H 8.303205 8.732999 10.430754 8.661348 6.875693 48 H 7.046913 7.528467 8.586649 6.976519 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774560 4.309841 6.821785 4.537019 4.997875 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907324 4.345869 7.246308 5.580868 5.079931 26 C 9.131707 9.162861 2.511223 10.497475 10.528288 27 C 8.122979 7.588973 2.482009 9.424340 8.960030 28 C 10.328028 10.157969 3.780524 11.686265 11.536309 29 C 9.444112 8.757725 3.762024 10.728447 10.118432 30 C 10.474151 9.982417 4.273626 11.797282 11.356346 31 C 11.819738 11.200304 5.702437 13.128432 12.564511 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624093 5.471833 5.749616 34 H 2.893106 4.123966 4.788863 4.170149 5.118786 35 H 4.556733 3.846052 4.094835 5.575690 4.996018 36 H 3.357622 3.005541 5.346651 4.139235 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934037 5.079955 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706026 4.802241 7.096316 4.396604 5.369692 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896807 7.949802 6.364289 5.537626 45 H 9.253817 9.553523 2.745284 10.622327 10.893368 46 H 7.362245 6.631085 2.669138 8.618319 7.990147 47 H 11.258335 11.187210 4.656184 12.625505 12.564443 48 H 9.784757 8.841061 4.629541 11.014230 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075055 8.853524 0.000000 24 C 7.810701 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632438 7.934568 0.000000 26 C 8.856282 3.028205 11.109428 1.403498 9.054022 27 C 7.969887 3.776492 9.769568 1.403040 7.738162 28 C 9.891225 4.411627 12.214531 2.425657 9.875133 29 C 9.103120 4.958786 11.004298 2.426308 8.679179 30 C 10.008121 5.219717 12.172678 2.803571 9.708978 31 C 11.232522 6.624899 13.443411 4.232401 10.783116 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825929 6.132690 4.648773 3.870787 34 H 2.647582 4.610461 5.110172 6.051163 4.137415 35 H 6.406697 4.867428 5.732640 4.897979 6.524118 36 H 6.152936 5.780640 4.320487 6.397097 6.580597 37 H 7.008955 4.632463 5.935244 5.357777 7.592185 38 H 3.678260 5.671200 5.128457 5.624172 3.141222 39 H 4.690862 7.285078 3.373465 7.429853 4.283893 40 H 5.049438 8.513269 2.162547 9.985748 6.330020 41 H 5.781465 9.439143 2.145188 9.847406 5.545496 42 H 1.081154 6.944906 5.170802 8.200668 3.149823 43 H 7.614240 1.080627 9.824749 2.948848 8.471830 44 H 3.135867 8.483304 6.223465 8.496765 1.081442 45 H 9.012310 2.731843 11.352540 2.165178 9.437389 46 H 7.364611 4.040697 8.865434 2.146876 7.025960 47 H 10.744855 5.071702 13.204328 3.408799 10.789363 48 H 9.427052 5.900526 11.158069 3.409678 8.775934 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077001 7.520687 8.393764 33 H 5.727779 4.960266 6.829758 6.197984 7.037631 34 H 7.077658 6.511637 8.297138 7.818502 8.630021 35 H 6.236085 4.686402 7.176634 5.873436 7.026258 36 H 7.691754 6.364646 8.751133 7.605352 8.718683 37 H 6.518105 5.549354 7.615833 6.801288 7.744489 38 H 6.947439 5.280454 7.802325 6.356125 7.549516 39 H 8.816790 7.033948 9.704062 8.110283 9.394672 40 H 11.152618 10.246974 12.390331 11.578502 12.591280 41 H 11.227043 9.502882 12.162333 10.583583 11.874603 42 H 9.177514 8.521181 10.292838 9.710303 10.540685 43 H 2.921152 4.322642 4.257229 5.323285 5.301069 44 H 9.614945 8.149962 10.323778 8.968875 10.031450 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354993 3.255475 0.000000 34 H 9.991115 2.608150 1.779345 0.000000 35 H 8.268170 3.059467 4.258618 4.745711 0.000000 36 H 9.998104 2.498180 4.714951 4.529434 1.776223 37 H 9.053871 2.475427 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486851 39 H 10.543837 4.313185 4.529720 4.582422 3.541084 40 H 13.949174 4.494021 6.149578 4.651186 6.446160 41 H 13.019936 5.800373 6.602956 6.118750 5.556929 42 H 11.811269 4.913815 3.583906 2.548084 6.842505 43 H 6.635637 5.145360 4.667420 5.392695 5.923644 44 H 11.008162 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841621 5.918616 7.088692 6.704752 46 H 4.597874 5.574041 4.486470 6.013993 3.823032 47 H 2.675311 8.954790 7.711397 9.131692 8.198067 48 H 2.675982 8.049682 6.697036 8.348051 6.086831 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.942999 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359046 4.690383 43 H 6.815657 5.592484 6.666624 8.346201 9.352683 44 H 7.264373 8.337993 3.665572 4.669478 7.148534 45 H 8.005246 6.735942 7.466521 9.319497 11.188417 46 H 5.530257 4.930980 4.381844 6.019705 9.493502 47 H 9.738495 8.532568 8.828272 10.760035 13.291504 48 H 7.848831 7.210279 6.450145 8.087598 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663851 9.210720 2.258236 10.081015 0.000000 46 H 8.486099 7.979974 4.793830 7.412978 4.297529 47 H 13.212370 11.098857 4.705961 11.244879 2.453101 48 H 10.529119 10.123528 6.345219 8.946789 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686265930 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3397 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0073 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 0.000000589 -0.000002846 -0.000001994 2 9 0.000000393 -0.000002049 -0.000000404 3 9 -0.000000249 0.000001377 0.000000283 4 8 -0.000000290 0.000001365 0.000000576 5 7 0.000000027 -0.000000823 0.000002784 6 7 -0.000000018 -0.000000263 -0.000001387 7 7 -0.000000124 0.000000408 0.000003414 8 7 0.000000052 -0.000000945 0.000005051 9 7 -0.000000345 0.000002058 -0.000000575 10 6 -0.000000006 0.000000080 0.000000173 11 6 0.000000130 -0.000000331 -0.000001454 12 6 0.000000200 -0.000001220 0.000001289 13 6 -0.000000064 0.000000436 0.000000192 14 6 -0.000000114 0.000001007 -0.000002529 15 6 0.000000225 -0.000000984 -0.000001532 16 6 0.000000139 -0.000000651 -0.000000091 17 6 -0.000000355 0.000001845 0.000000511 18 6 0.000000248 -0.000001126 -0.000001490 19 6 0.000000033 -0.000000368 -0.000000085 20 6 -0.000000388 0.000002192 0.000000549 21 6 0.000000172 -0.000001586 0.000003732 22 6 0.000000496 -0.000002616 -0.000001791 23 6 -0.000000211 0.000001067 0.000000246 24 6 0.000000150 -0.000000470 -0.000001323 25 6 -0.000000121 0.000000234 0.000004765 26 6 0.000000327 -0.000001288 -0.000001562 27 6 -0.000000154 0.000001030 -0.000000910 28 6 0.000000164 -0.000000609 -0.000001510 29 6 -0.000000177 0.000001689 -0.000000643 30 6 -0.000000085 0.000000859 -0.000000932 31 6 -0.000000407 0.000001464 -0.000000692 32 1 0.000000251 -0.000001211 -0.000001829 33 1 0.000000200 -0.000001317 0.000001311 34 1 0.000000384 -0.000002228 0.000000930 35 1 -0.000000291 0.000001848 -0.000002211 36 1 -0.000000206 0.000001433 -0.000002528 37 1 -0.000000026 0.000000638 -0.000003691 38 1 -0.000000286 0.000001420 0.000001686 39 1 -0.000000521 0.000002695 0.000000737 40 1 0.000000228 -0.000001233 -0.000000314 41 1 -0.000000616 0.000003296 0.000000808 42 1 0.000000409 -0.000002669 0.000003352 43 1 0.000000692 -0.000003496 -0.000002022 44 1 -0.000000346 0.000001155 0.000005637 45 1 0.000000474 -0.000002447 -0.000001958 46 1 -0.000000311 0.000001655 -0.000000665 47 1 0.000000248 -0.000001297 -0.000001610 48 1 -0.000000522 0.000002826 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000028 Search for a local minimum. Step number 118 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 19 20 21 118 Trust test= 0.00D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00045 0.00289 0.00299 0.00330 0.00507 Eigenvalues --- 0.00594 0.00925 0.01267 0.01476 0.01497 Eigenvalues --- 0.01803 0.01890 0.01963 0.02057 0.02066 Eigenvalues --- 0.02125 0.02131 0.02160 0.02163 0.02175 Eigenvalues --- 0.02187 0.02189 0.02203 0.02212 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02473 Eigenvalues --- 0.02506 0.02745 0.02862 0.03874 0.04782 Eigenvalues --- 0.04848 0.04966 0.05304 0.05582 0.05630 Eigenvalues --- 0.05694 0.05821 0.05932 0.06370 0.06933 Eigenvalues --- 0.07240 0.07763 0.08135 0.09334 0.12368 Eigenvalues --- 0.14589 0.15025 0.15647 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16011 0.16017 Eigenvalues --- 0.16032 0.16105 0.16139 0.16933 0.17312 Eigenvalues --- 0.17954 0.18824 0.20097 0.21696 0.21986 Eigenvalues --- 0.22583 0.22740 0.23379 0.23734 0.24131 Eigenvalues --- 0.24179 0.24618 0.24776 0.24930 0.25026 Eigenvalues --- 0.25124 0.25649 0.25795 0.26078 0.26958 Eigenvalues --- 0.27470 0.28376 0.29119 0.29513 0.30470 Eigenvalues --- 0.32197 0.32884 0.33779 0.34435 0.34484 Eigenvalues --- 0.34520 0.34546 0.34825 0.34971 0.35220 Eigenvalues --- 0.35396 0.35413 0.35461 0.35477 0.35539 Eigenvalues --- 0.35585 0.35635 0.35705 0.36013 0.36093 Eigenvalues --- 0.36312 0.41340 0.42051 0.42315 0.42436 Eigenvalues --- 0.42971 0.43925 0.44716 0.45694 0.46264 Eigenvalues --- 0.46621 0.46937 0.47268 0.47465 0.47607 Eigenvalues --- 0.47812 0.48666 0.49223 0.50127 0.52282 Eigenvalues --- 0.53047 0.54260 0.55826 0.56694 0.61004 Eigenvalues --- 0.63833 0.66195 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.56102003D-12. 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=T Rises=F RFO-DIIS coefs: 0.10750 0.89250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 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3.14087 D98 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01057 0.00000 0.00000 -0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 -0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 -0.00000 0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 -0.00000 0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.104257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571041 2 9 0 -3.569024 -1.119692 1.742120 3 9 0 -7.011744 -1.113251 -1.426512 4 8 0 -0.871374 0.273062 -1.265550 5 7 0 -2.120332 2.042582 0.712810 6 7 0 1.547397 -1.021879 0.237519 7 7 0 -1.811952 2.737051 -0.404609 8 7 0 -3.473017 3.764849 0.721294 9 7 0 8.646051 0.961563 -1.665546 10 6 0 -1.558781 -0.215589 -0.141353 11 6 0 -0.888444 -1.567464 0.263003 12 6 0 -1.430077 0.804265 1.015049 13 6 0 -3.037042 -0.461442 -0.474262 14 6 0 -0.806241 -2.524841 -0.929110 15 6 0 0.476069 -1.387609 0.873750 16 6 0 -3.968786 -0.897416 0.469186 17 6 0 -3.518169 -0.259381 -1.770198 18 6 0 2.649625 -0.972637 1.061990 19 6 0 -5.304878 -1.123490 0.181524 20 6 0 -4.850655 -0.472859 -2.110421 21 6 0 -3.111916 2.667149 1.367496 22 6 0 2.402369 -1.318553 2.368229 23 6 0 -5.723342 -0.901800 -1.122334 24 6 0 3.944636 -0.566127 0.496868 25 6 0 -2.653395 3.757816 -0.355674 26 6 0 5.123531 -0.588506 1.258126 27 6 0 4.012531 -0.142291 -0.838899 28 6 0 6.332672 -0.196625 0.707975 29 6 0 5.216833 0.251313 -1.400572 30 6 0 6.386793 0.227273 -0.628474 31 6 0 7.632064 0.631926 -1.200412 32 1 0 -1.531291 -2.011216 1.029351 33 1 0 -0.370854 1.027314 1.166613 34 1 0 -1.849760 0.411557 1.941048 35 1 0 -0.150372 -2.115440 -1.698751 36 1 0 -1.797039 -2.689000 -1.360396 37 1 0 -0.407149 -3.490122 -0.606767 38 1 0 -1.063170 1.229310 -1.327844 39 1 0 -2.812912 0.067713 -2.525796 40 1 0 -5.990692 -1.460191 0.949701 41 1 0 -5.210848 -0.312631 -3.120348 42 1 0 -3.526580 2.297235 2.294918 43 1 0 3.085496 -1.356973 3.204661 44 1 0 -2.666590 4.519251 -1.123501 45 1 0 5.103913 -0.920244 2.290934 46 1 0 3.102736 -0.125515 -1.428266 47 1 0 7.237939 -0.218805 1.305223 48 1 0 5.258002 0.578711 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128345 4.803026 7 N 5.937859 4.750812 6.550339 2.774373 1.351300 8 N 7.162863 4.990997 6.397775 4.786301 2.189985 9 N 9.353280 12.851143 15.796472 9.550675 11.078817 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400754 5.653845 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007420 10.152227 5.143441 5.873028 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137369 5.196567 6.605743 25 C 7.079823 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722209 12.439756 6.561259 7.726160 27 C 4.975673 8.068268 11.082539 4.920068 6.692793 28 C 6.079266 9.998254 13.545097 7.484229 8.744561 29 C 6.293515 9.431196 12.304503 6.089743 7.842769 30 C 6.767551 10.322418 13.489057 7.286216 8.801452 31 C 8.192395 11.712857 14.749165 8.511256 10.037908 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951594 6.939518 2.532281 5.194759 36 H 4.783735 3.902341 5.447982 3.104781 5.175962 37 H 3.818122 4.597136 7.066977 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871826 3.461615 6.134071 4.881018 2.132005 43 H 2.447239 6.817475 11.111319 6.188426 6.698279 44 H 8.013481 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692573 12.674613 7.055254 7.966087 46 H 4.905846 7.453329 10.162594 3.997360 6.046924 47 H 6.778647 10.853245 14.536707 8.521253 9.645831 48 H 7.116989 9.911680 12.426767 6.247245 8.153864 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612266 10.682328 12.665987 0.000000 10 C 3.231407 2.975143 4.500261 10.384962 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427785 1.547233 13 C 4.673094 3.425792 4.413725 11.829572 1.535099 14 C 3.026471 5.382756 7.028210 10.101642 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928535 2.577940 17 C 5.502026 3.708721 4.733287 12.225789 2.548383 18 C 1.377346 5.984844 7.748974 6.865691 4.442053 19 C 6.853257 5.239071 5.248136 14.226297 3.868046 20 C 6.837347 4.737830 5.279647 13.580005 3.844457 21 C 6.049378 2.198897 1.323978 12.262062 3.605417 22 C 2.314934 6.472793 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499141 14.499885 4.333219 24 C 2.453921 6.697906 8.592398 5.395662 5.551378 25 C 6.390932 1.323776 1.353400 11.713764 4.126991 26 C 3.744087 7.869240 9.650934 4.833085 6.837463 27 C 2.830060 6.511821 8.586814 4.834392 5.615288 28 C 4.878650 8.728069 10.575679 3.510943 7.937049 29 C 4.215344 7.521612 9.610450 3.512008 6.907429 30 C 5.072482 8.577209 10.561826 2.592093 7.972801 31 C 6.467294 9.708464 11.697477 1.163263 9.290399 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956703 2.732892 4.161229 9.451456 2.160266 34 H 4.061702 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174565 9.319126 2.831702 36 H 4.064219 5.509608 6.985307 11.066971 2.767779 37 H 3.259646 6.386863 7.987359 10.143912 3.502204 38 H 3.785931 1.919979 4.054046 9.718781 1.934198 39 H 5.275928 3.553410 4.964691 11.525920 2.708999 40 H 7.584333 6.075596 5.804473 15.064483 4.730885 41 H 7.579721 5.313031 5.865503 13.991199 4.713961 42 H 6.402707 3.228132 2.152452 12.870208 4.015213 43 H 3.358864 7.332997 8.684139 7.746890 5.836769 44 H 7.093249 2.103200 2.150051 11.871259 4.960903 45 H 4.107999 8.274717 9.898364 5.633975 7.127696 46 H 2.448956 5.778954 7.937006 5.653882 4.836734 47 H 5.845270 9.672700 11.442685 3.493067 8.914868 48 H 4.844357 7.665594 9.815213 3.495148 7.235739 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436772 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570820 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704377 8.343397 6.610264 4.731301 27 C 5.221577 5.827098 7.066208 5.376360 4.121959 28 C 7.363540 7.833029 9.447717 7.685357 5.978772 29 C 6.584060 7.093828 8.336218 6.648814 5.507581 30 C 7.546183 8.008592 9.450226 7.707415 6.308817 31 C 8.920648 9.330614 10.749538 9.013533 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359225 6.877125 8.609992 6.919056 4.862487 46 H 4.568274 5.232654 6.222527 4.613677 3.713696 47 H 8.303204 8.733005 10.430756 8.661344 6.875693 48 H 7.046914 7.528453 8.586645 6.976528 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309842 6.821784 4.537021 4.997876 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920403 7.805584 1.470261 9.271656 9.174083 25 C 4.907325 4.345870 7.246308 5.580869 5.079931 26 C 9.131708 9.162863 2.511223 10.497476 10.528289 27 C 8.122975 7.588971 2.482009 9.424337 8.960028 28 C 10.328028 10.157970 3.780524 11.686266 11.536310 29 C 9.444108 8.757723 3.762024 10.728445 10.118430 30 C 10.474149 9.982417 4.273626 11.797281 11.356345 31 C 11.819737 11.200303 5.702437 13.128431 12.564511 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893106 4.123966 4.788862 4.170149 5.118786 35 H 4.556733 3.846052 4.094835 5.575691 4.996018 36 H 3.357623 3.005541 5.346651 4.139236 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706028 4.802242 7.096315 4.396606 5.369694 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896807 7.949801 6.364290 5.537627 45 H 9.253819 9.553525 2.745284 10.622329 10.893370 46 H 7.362240 6.631080 2.669138 8.618315 7.990144 47 H 11.258337 11.187212 4.656184 12.625506 12.564444 48 H 9.784753 8.841057 4.629541 11.014226 10.168356 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810698 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934565 0.000000 26 C 8.856288 3.028205 11.109428 1.403498 9.054029 27 C 7.969873 3.776492 9.769566 1.403040 7.738146 28 C 9.891229 4.411627 12.214531 2.425657 9.875138 29 C 9.103106 4.958785 11.004296 2.426308 8.679163 30 C 10.008115 5.219717 12.172677 2.803570 9.708972 31 C 11.232515 6.624899 13.443410 4.232400 10.783108 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825930 6.132690 4.648771 3.870787 34 H 2.647582 4.610462 5.110172 6.051161 4.137416 35 H 6.406697 4.867427 5.732641 4.897980 6.524118 36 H 6.152937 5.780640 4.320488 6.397097 6.580597 37 H 7.008955 4.632462 5.935244 5.357778 7.592185 38 H 3.678260 5.671201 5.128457 5.624170 3.141221 39 H 4.690863 7.285079 3.373465 7.429852 4.283893 40 H 5.049439 8.513269 2.162547 9.985747 6.330020 41 H 5.781466 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944907 5.170803 8.200665 3.149823 43 H 7.614240 1.080627 9.824749 2.948848 8.471831 44 H 3.135867 8.483305 6.223466 8.496762 1.081442 45 H 9.012324 2.731843 11.352542 2.165178 9.437405 46 H 7.364588 4.040697 8.865431 2.146876 7.025934 47 H 10.744864 5.071702 13.204329 3.408799 10.789373 48 H 9.427030 5.900525 11.158066 3.409678 8.775909 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727785 4.960254 6.829761 6.197973 7.037627 34 H 7.077662 6.511629 8.297141 7.818494 8.630018 35 H 6.236081 4.686409 7.176632 5.873443 7.026260 36 H 7.691750 6.364652 8.751131 7.605357 8.718685 37 H 6.518100 5.549363 7.615829 6.801297 7.744491 38 H 6.947443 5.280445 7.802328 6.356116 7.549513 39 H 8.816792 7.033946 9.704064 8.110280 9.394672 40 H 11.152619 10.246971 12.390332 11.578500 12.591279 41 H 11.227044 9.502880 12.162334 10.583581 11.874603 42 H 9.177519 8.521167 10.292841 9.710289 10.540680 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614952 8.149946 10.323783 8.968858 10.031443 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255475 0.000000 34 H 9.991112 2.608150 1.779345 0.000000 35 H 8.268172 3.059467 4.258617 4.745711 0.000000 36 H 9.998106 2.498180 4.714951 4.529434 1.776223 37 H 9.053874 2.475427 4.853186 4.878072 1.774293 38 H 8.716662 4.034416 2.596616 3.460217 3.486850 39 H 10.543837 4.313185 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446160 41 H 13.019935 5.800373 6.602956 6.118750 5.556930 42 H 11.811262 4.913816 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392696 5.923644 44 H 11.008154 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841619 5.918628 7.088701 6.704745 46 H 4.597874 5.574043 4.486450 6.013978 3.823045 47 H 2.675311 8.954789 7.711404 9.131697 8.198062 48 H 2.675982 8.049684 6.697020 8.348039 6.086841 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.943000 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359047 4.690385 43 H 6.815657 5.592483 6.666625 8.346202 9.352683 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005239 6.735930 7.466529 9.319500 11.188419 46 H 5.530267 4.930997 4.381827 6.019700 9.493498 47 H 9.738491 8.532561 8.828278 10.760037 13.291505 48 H 7.848839 7.210293 6.450132 8.087594 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609233 0.000000 44 H 5.814442 4.166836 9.292442 0.000000 45 H 11.663853 9.210733 2.258238 10.081031 0.000000 46 H 8.486096 7.979953 4.793829 7.412951 4.297529 47 H 13.212372 11.098866 4.705961 11.244890 2.453101 48 H 10.529116 10.123507 6.345218 8.946762 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686897609 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 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 0.000000567 -0.000002858 -0.000001945 2 9 0.000000382 -0.000002049 -0.000000426 3 9 -0.000000277 0.000001371 0.000000269 4 8 -0.000000264 0.000001367 0.000000573 5 7 0.000000008 -0.000000882 0.000002887 6 7 0.000000160 -0.000000225 -0.000001356 7 7 -0.000000096 0.000000307 0.000003512 8 7 0.000000078 -0.000000936 0.000004962 9 7 -0.000000341 0.000002059 -0.000000583 10 6 -0.000000062 0.000000086 0.000000177 11 6 0.000000063 -0.000000322 -0.000001475 12 6 0.000000168 -0.000001148 0.000001263 13 6 -0.000000113 0.000000401 0.000000227 14 6 -0.000000121 0.000000984 -0.000002537 15 6 0.000000187 -0.000001007 -0.000001504 16 6 0.000000122 -0.000000634 -0.000000173 17 6 -0.000000288 0.000001845 0.000000589 18 6 0.000000253 -0.000001126 -0.000001514 19 6 0.000000113 -0.000000362 -0.000000054 20 6 -0.000000428 0.000002193 0.000000517 21 6 0.000000296 -0.000001662 0.000003631 22 6 0.000000518 -0.000002582 -0.000001885 23 6 -0.000000197 0.000001057 0.000000299 24 6 0.000000078 -0.000000472 -0.000001348 25 6 -0.000000267 0.000000410 0.000004805 26 6 0.000000242 -0.000001286 -0.000001588 27 6 -0.000000160 0.000001001 -0.000000837 28 6 0.000000173 -0.000000635 -0.000001389 29 6 -0.000000316 0.000001659 -0.000000681 30 6 -0.000000137 0.000000841 -0.000000932 31 6 -0.000000255 0.000001511 -0.000000748 32 1 0.000000271 -0.000001209 -0.000001827 33 1 0.000000212 -0.000001329 0.000001313 34 1 0.000000396 -0.000002222 0.000000920 35 1 -0.000000281 0.000001857 -0.000002219 36 1 -0.000000197 0.000001437 -0.000002521 37 1 -0.000000025 0.000000634 -0.000003689 38 1 -0.000000291 0.000001412 0.000001671 39 1 -0.000000515 0.000002706 0.000000724 40 1 0.000000228 -0.000001235 -0.000000325 41 1 -0.000000623 0.000003301 0.000000791 42 1 0.000000407 -0.000002657 0.000003342 43 1 0.000000679 -0.000003496 -0.000002030 44 1 -0.000000334 0.000001141 0.000005644 45 1 0.000000488 -0.000002422 -0.000001942 46 1 -0.000000272 0.000001637 -0.000000666 47 1 0.000000270 -0.000001271 -0.000001600 48 1 -0.000000499 0.000002810 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 Search for a local minimum. Step number 119 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 20 21 119 DE= -3.64D-11 DEPred=-5.10D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00065 0.00226 0.00300 0.00331 0.00506 Eigenvalues --- 0.00583 0.00925 0.01266 0.01467 0.01492 Eigenvalues --- 0.01803 0.01891 0.01963 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02299 0.02473 Eigenvalues --- 0.02506 0.02739 0.02861 0.03873 0.04777 Eigenvalues --- 0.04850 0.04962 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05818 0.05928 0.06371 0.06913 Eigenvalues --- 0.07228 0.07765 0.08134 0.09334 0.12368 Eigenvalues --- 0.14573 0.15013 0.15646 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16009 0.16017 Eigenvalues --- 0.16033 0.16101 0.16139 0.16925 0.17287 Eigenvalues --- 0.17961 0.18820 0.20045 0.21712 0.21985 Eigenvalues --- 0.22570 0.22735 0.23359 0.23740 0.24140 Eigenvalues --- 0.24172 0.24623 0.24778 0.24931 0.25027 Eigenvalues --- 0.25124 0.25649 0.25796 0.26080 0.26947 Eigenvalues --- 0.27454 0.28372 0.29088 0.29512 0.30460 Eigenvalues --- 0.32203 0.32887 0.33761 0.34436 0.34483 Eigenvalues --- 0.34521 0.34548 0.34824 0.35017 0.35234 Eigenvalues --- 0.35396 0.35413 0.35462 0.35481 0.35544 Eigenvalues --- 0.35581 0.35624 0.35675 0.36011 0.36096 Eigenvalues --- 0.36296 0.41329 0.42092 0.42255 0.42387 Eigenvalues --- 0.42974 0.43923 0.44769 0.45688 0.46270 Eigenvalues --- 0.46630 0.46944 0.47273 0.47438 0.47611 Eigenvalues --- 0.47787 0.48657 0.49220 0.50043 0.52282 Eigenvalues --- 0.53068 0.54161 0.55847 0.56742 0.61096 Eigenvalues --- 0.63865 0.66128 1.26249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.37524215D-13. 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=T Rises=F RFO-DIIS coefs: 0.67286 0.32714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 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1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 -0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 -0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 0.00000 -0.00000 2.07194 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 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-3.07328 D43 1.12529 -0.00000 0.00000 -0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13125 0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09630 -0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 -0.00000 -0.00000 0.00000 0.00000 0.05106 D50 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00893 -0.00000 -0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 -0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 -0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02029 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 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0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D103 0.00373 0.00000 -0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00000 -0.00000 -0.00000 -3.13158 D105 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13808 D106 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00161 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.894767D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717543 2.571037 2 9 0 -3.569022 -1.119690 1.742121 3 9 0 -7.011747 -1.113247 -1.426504 4 8 0 -0.871375 0.273059 -1.265554 5 7 0 -2.120327 2.042582 0.712808 6 7 0 1.547396 -1.021881 0.237518 7 7 0 -1.811949 2.737048 -0.404614 8 7 0 -3.473008 3.764852 0.721294 9 7 0 8.646049 0.961573 -1.665540 10 6 0 -1.558781 -0.215591 -0.141355 11 6 0 -0.888445 -1.567467 0.263000 12 6 0 -1.430074 0.804263 1.015045 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806243 -2.524843 -0.929113 15 6 0 0.476068 -1.387613 0.873748 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518172 -0.259382 -1.770197 18 6 0 2.649623 -0.972641 1.061989 19 6 0 -5.304879 -1.123487 0.181528 20 6 0 -4.850658 -0.472859 -2.110418 21 6 0 -3.111908 2.667151 1.367496 22 6 0 2.402368 -1.318561 2.368227 23 6 0 -5.723345 -0.901798 -1.122329 24 6 0 3.944635 -0.566128 0.496869 25 6 0 -2.653390 3.757815 -0.355677 26 6 0 5.123528 -0.588501 1.258128 27 6 0 4.012530 -0.142292 -0.838899 28 6 0 6.332669 -0.196618 0.707979 29 6 0 5.216833 0.251314 -1.400570 30 6 0 6.386791 0.227278 -0.628470 31 6 0 7.632061 0.631935 -1.200407 32 1 0 -1.531293 -2.011218 1.029347 33 1 0 -0.370850 1.027311 1.166607 34 1 0 -1.849755 0.411557 1.941046 35 1 0 -0.150373 -2.115443 -1.698753 36 1 0 -1.797040 -2.689001 -1.360400 37 1 0 -0.407152 -3.490125 -0.606769 38 1 0 -1.063170 1.229307 -1.327848 39 1 0 -2.812915 0.067710 -2.525797 40 1 0 -5.990692 -1.460187 0.949707 41 1 0 -5.210853 -0.312631 -3.120345 42 1 0 -3.526569 2.297240 2.294920 43 1 0 3.085495 -1.356984 3.204658 44 1 0 -2.666585 4.519249 -1.123505 45 1 0 5.103910 -0.920238 2.290937 46 1 0 3.102736 -0.125520 -1.428267 47 1 0 7.237935 -0.218794 1.305229 48 1 0 5.258002 0.578710 -2.434055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719876 3.128346 4.803022 7 N 5.937863 4.750811 6.550338 2.774373 1.351300 8 N 7.162866 4.990997 6.397777 4.786302 2.189984 9 N 9.353280 12.851138 15.796474 9.550675 11.078807 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024904 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977697 4.400756 5.653841 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832683 6.107912 4.205309 1.342362 22 C 1.712523 6.007416 10.152226 5.143444 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196568 6.605737 25 C 7.079827 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722204 12.439756 6.561259 7.726152 27 C 4.975673 8.068265 11.082541 4.920069 6.692788 28 C 6.079266 9.998249 13.545097 7.484229 8.744552 29 C 6.293515 9.431193 12.304505 6.089743 7.842762 30 C 6.767551 10.322414 13.489058 7.286216 8.801444 31 C 8.192395 11.712853 14.749166 8.511255 10.037898 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939522 2.532281 5.194759 36 H 4.783734 3.902345 5.447985 3.104779 5.175962 37 H 3.818119 4.597137 7.066978 3.848513 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461617 6.134075 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188429 6.698280 44 H 8.013485 6.389354 7.120200 4.612276 3.131186 45 H 4.435787 8.692567 12.674611 7.055255 7.966078 46 H 4.905846 7.453327 10.162597 3.997361 6.046921 47 H 6.778647 10.853239 14.536707 8.521253 9.645821 48 H 7.116989 9.911678 12.426770 6.247245 8.153858 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682320 12.665974 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427777 1.547233 13 C 4.673093 3.425791 4.413726 11.829571 1.535099 14 C 3.026473 5.382755 7.028211 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502027 3.708720 4.733289 12.225790 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226296 3.868046 20 C 6.837348 4.737829 5.279650 13.580008 3.844457 21 C 6.049373 2.198897 1.323978 12.262049 3.605418 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499144 14.499886 4.333218 24 C 2.453921 6.697902 8.592391 5.395662 5.551377 25 C 6.390929 1.323776 1.353400 11.713753 4.126992 26 C 3.744087 7.869233 9.650923 4.833085 6.837461 27 C 2.830060 6.511817 8.586808 4.834392 5.615287 28 C 4.878651 8.728061 10.575666 3.510943 7.937046 29 C 4.215344 7.521607 9.610442 3.512008 6.907428 30 C 5.072482 8.577202 10.561815 2.592093 7.972799 31 C 6.467294 9.708456 11.697465 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956698 2.732893 4.161228 9.451446 2.160266 34 H 4.061697 3.303249 3.920119 11.111790 2.194169 35 H 2.797757 5.289830 7.174566 9.319129 2.831703 36 H 4.064220 5.509606 6.985309 11.066974 2.767778 37 H 3.259649 6.386862 7.987360 10.143917 3.502204 38 H 3.785931 1.919978 4.054047 9.718778 1.934198 39 H 5.275930 3.553409 4.964693 11.525922 2.708999 40 H 7.584332 6.075595 5.804475 15.064481 4.730885 41 H 7.579723 5.313030 5.865506 13.991203 4.713961 42 H 6.402701 3.228132 2.152452 12.870193 4.015214 43 H 3.358864 7.333001 8.684138 7.746890 5.836770 44 H 7.093246 2.103200 2.150051 11.871249 4.960903 45 H 4.107999 8.274711 9.898352 5.633974 7.127694 46 H 2.448956 5.778953 7.937003 5.653882 4.836733 47 H 5.845271 9.672691 11.442671 3.493067 8.914865 48 H 4.844357 7.665589 9.815206 3.495148 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570814 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171910 6.704371 8.343395 6.610267 4.731302 27 C 5.221577 5.827093 7.066208 5.376361 4.121959 28 C 7.363540 7.833021 9.447715 7.685360 5.978773 29 C 6.584060 7.093822 8.336218 6.648816 5.507581 30 C 7.546184 8.008585 9.450225 7.707418 6.308817 31 C 8.920648 9.330607 10.749537 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359226 6.877118 8.609990 6.919060 4.862488 46 H 4.568273 5.232651 6.222528 4.613677 3.713695 47 H 8.303205 8.732996 10.430754 8.661347 6.875693 48 H 7.046914 7.528447 8.586645 6.976529 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821778 4.537023 4.997879 22 C 6.661480 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907325 4.345870 7.246305 5.580869 5.079932 26 C 9.131705 9.162863 2.511223 10.497474 10.528289 27 C 8.122975 7.588973 2.482009 9.424337 8.960031 28 C 10.328026 10.157970 3.780524 11.686263 11.536311 29 C 9.444107 8.757725 3.762024 10.728445 10.118433 30 C 10.474147 9.982418 4.273626 11.797279 11.356347 31 C 11.819735 11.200304 5.702437 13.128430 12.564513 32 H 2.737829 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749616 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094835 5.575694 4.996022 36 H 3.357626 3.005541 5.346651 4.139240 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802245 7.096308 4.396610 5.369698 43 H 7.580032 8.340404 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949800 6.364289 5.537627 45 H 9.253816 9.553525 2.745284 10.622326 10.893370 46 H 7.362240 6.631083 2.669138 8.618316 7.990147 47 H 11.258334 11.187213 4.656184 12.625504 12.564445 48 H 9.784752 8.841059 4.629541 11.014227 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810690 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632439 7.934560 0.000000 26 C 8.856277 3.028205 11.109428 1.403498 9.054021 27 C 7.969867 3.776492 9.769567 1.403040 7.738142 28 C 9.891217 4.411627 12.214531 2.425657 9.875128 29 C 9.103097 4.958786 11.004297 2.426308 8.679156 30 C 10.008104 5.219717 12.172678 2.803570 9.708963 31 C 11.232502 6.624899 13.443411 4.232400 10.783098 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648764 3.870787 34 H 2.647583 4.610460 5.110172 6.051154 4.137416 35 H 6.406698 4.867426 5.732644 4.897981 6.524118 36 H 6.152939 5.780640 4.320490 6.397099 6.580596 37 H 7.008956 4.632462 5.935245 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624170 3.141221 39 H 4.690865 7.285081 3.373465 7.429855 4.283894 40 H 5.049441 8.513266 2.162547 9.985746 6.330020 41 H 5.781469 9.439144 2.145188 9.847408 5.545497 42 H 1.081154 6.944903 5.170808 8.200656 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471833 44 H 3.135867 8.483307 6.223466 8.496758 1.081442 45 H 9.012312 2.731843 11.352540 2.165178 9.437396 46 H 7.364584 4.040697 8.865433 2.146876 7.025933 47 H 10.744850 5.071702 13.204329 3.408799 10.789362 48 H 9.427023 5.900526 11.158068 3.409678 8.775903 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520688 8.393764 33 H 5.727776 4.960247 6.829752 6.197965 7.037618 34 H 7.077653 6.511623 8.297132 7.818487 8.630009 35 H 6.236083 4.686410 7.176635 5.873444 7.026262 36 H 7.691753 6.364653 8.751134 7.605359 8.718687 37 H 6.518105 5.549366 7.615835 6.801301 7.744496 38 H 6.947441 5.280444 7.802326 6.356115 7.549511 39 H 8.816793 7.033949 9.704066 8.110283 9.394674 40 H 11.152616 10.246971 12.390329 11.578499 12.591277 41 H 11.227046 9.502884 12.162336 10.583585 11.874606 42 H 9.177507 8.521160 10.292827 9.710280 10.540667 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614945 8.149942 10.323774 8.968853 10.031435 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255476 0.000000 34 H 9.991103 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745711 0.000000 36 H 9.998109 2.498180 4.714950 4.529435 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486850 39 H 10.543839 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446164 41 H 13.019939 5.800371 6.602956 6.118750 5.556933 42 H 11.811249 4.913818 3.583905 2.548084 6.842507 43 H 6.635636 5.145360 4.667423 5.392694 5.923643 44 H 11.008145 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841620 5.918620 7.088692 6.704747 46 H 4.597874 5.574042 4.486445 6.013975 3.823045 47 H 2.675310 8.954789 7.711394 9.131687 8.198066 48 H 2.675982 8.049684 6.697013 8.348033 6.086842 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186386 4.509242 5.359050 4.690389 43 H 6.815657 5.592482 6.666629 8.346204 9.352679 44 H 7.264372 8.337993 3.665572 4.669479 7.148534 45 H 8.005242 6.735936 7.466527 9.319501 11.188415 46 H 5.530267 4.930998 4.381828 6.019704 9.493499 47 H 9.738495 8.532567 8.828275 10.760039 13.291501 48 H 7.848840 7.210296 6.450131 8.087598 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609229 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663854 9.210719 2.258237 10.081023 0.000000 46 H 8.486100 7.979948 4.793829 7.412950 4.297529 47 H 13.212374 11.098850 4.705961 11.244880 2.453101 48 H 10.529121 10.123499 6.345218 8.946757 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687779885 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3493 3063. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0073 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 0.000000556 -0.000002862 -0.000001885 2 9 0.000000366 -0.000002047 -0.000000463 3 9 -0.000000301 0.000001364 0.000000253 4 8 -0.000000244 0.000001369 0.000000584 5 7 0.000000019 -0.000000903 0.000002929 6 7 0.000000217 -0.000000229 -0.000001318 7 7 -0.000000096 0.000000262 0.000003556 8 7 0.000000087 -0.000000949 0.000004925 9 7 -0.000000318 0.000002064 -0.000000604 10 6 -0.000000088 0.000000107 0.000000158 11 6 0.000000053 -0.000000350 -0.000001494 12 6 0.000000161 -0.000001117 0.000001241 13 6 -0.000000137 0.000000382 0.000000269 14 6 -0.000000128 0.000000984 -0.000002540 15 6 0.000000197 -0.000000981 -0.000001544 16 6 0.000000149 -0.000000625 -0.000000165 17 6 -0.000000274 0.000001847 0.000000594 18 6 0.000000252 -0.000001126 -0.000001535 19 6 0.000000125 -0.000000362 -0.000000059 20 6 -0.000000431 0.000002196 0.000000498 21 6 0.000000322 -0.000001678 0.000003563 22 6 0.000000524 -0.000002560 -0.000001931 23 6 -0.000000183 0.000001051 0.000000334 24 6 0.000000051 -0.000000475 -0.000001348 25 6 -0.000000317 0.000000485 0.000004836 26 6 0.000000207 -0.000001289 -0.000001605 27 6 -0.000000151 0.000001000 -0.000000803 28 6 0.000000179 -0.000000633 -0.000001419 29 6 -0.000000303 0.000001660 -0.000000652 30 6 -0.000000104 0.000000852 -0.000000976 31 6 -0.000000331 0.000001488 -0.000000689 32 1 0.000000271 -0.000001214 -0.000001813 33 1 0.000000230 -0.000001339 0.000001315 34 1 0.000000392 -0.000002226 0.000000924 35 1 -0.000000279 0.000001860 -0.000002220 36 1 -0.000000195 0.000001439 -0.000002517 37 1 -0.000000022 0.000000633 -0.000003688 38 1 -0.000000298 0.000001408 0.000001668 39 1 -0.000000511 0.000002711 0.000000722 40 1 0.000000233 -0.000001236 -0.000000324 41 1 -0.000000625 0.000003301 0.000000790 42 1 0.000000405 -0.000002655 0.000003338 43 1 0.000000668 -0.000003497 -0.000002034 44 1 -0.000000331 0.000001142 0.000005649 45 1 0.000000499 -0.000002431 -0.000001945 46 1 -0.000000267 0.000001647 -0.000000662 47 1 0.000000274 -0.000001284 -0.000001598 48 1 -0.000000502 0.000002814 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000025 Search for a local minimum. Step number 120 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 21 120 Trust test= 0.00D+00 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-5.46197633D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07194 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 -0.00000 2.09911 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.931914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717513 2.571047 2 9 0 -3.569026 -1.119695 1.742118 3 9 0 -7.011739 -1.113263 -1.426521 4 8 0 -0.871373 0.273070 -1.265545 5 7 0 -2.120342 2.042585 0.712814 6 7 0 1.547400 -1.021876 0.237521 7 7 0 -1.811959 2.737055 -0.404603 8 7 0 -3.473034 3.764846 0.721294 9 7 0 8.646058 0.961539 -1.665555 10 6 0 -1.558782 -0.215584 -0.141350 11 6 0 -0.888442 -1.567458 0.263007 12 6 0 -1.430084 0.804269 1.015053 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806237 -2.524835 -0.929106 15 6 0 0.476071 -1.387600 0.873753 16 6 0 -3.968786 -0.897420 0.469184 17 6 0 -3.518167 -0.259380 -1.770199 18 6 0 2.649627 -0.972630 1.061991 19 6 0 -5.304877 -1.123498 0.181518 20 6 0 -4.850651 -0.472863 -2.110425 21 6 0 -3.111932 2.667146 1.367495 22 6 0 2.402370 -1.318535 2.368233 23 6 0 -5.723339 -0.901808 -1.122340 24 6 0 3.944639 -0.566127 0.496867 25 6 0 -2.653407 3.757817 -0.355670 26 6 0 5.123537 -0.588521 1.258120 27 6 0 4.012532 -0.142281 -0.838897 28 6 0 6.332679 -0.196646 0.707967 29 6 0 5.216836 0.251317 -1.400571 30 6 0 6.386798 0.227262 -0.628478 31 6 0 7.632070 0.631909 -1.200419 32 1 0 -1.531288 -2.011211 1.029354 33 1 0 -0.370862 1.027321 1.166619 34 1 0 -1.849767 0.411560 1.941051 35 1 0 -0.150370 -2.115432 -1.698748 36 1 0 -1.797035 -2.688998 -1.360391 37 1 0 -0.407141 -3.490114 -0.606763 38 1 0 -1.063172 1.229317 -1.327838 39 1 0 -2.812909 0.067716 -2.525796 40 1 0 -5.990691 -1.460202 0.949694 41 1 0 -5.210842 -0.312635 -3.120353 42 1 0 -3.526598 2.297229 2.294915 43 1 0 3.085496 -1.356949 3.204665 44 1 0 -2.666601 4.519253 -1.123497 45 1 0 5.103921 -0.920269 2.290925 46 1 0 3.102735 -0.125493 -1.428260 47 1 0 7.237948 -0.218839 1.305212 48 1 0 5.258003 0.578722 -2.434054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751025 4.678951 0.000000 4 O 4.616130 4.273542 6.296977 0.000000 5 N 5.081987 3.627419 6.201765 2.933430 0.000000 6 N 2.562443 5.333966 8.719876 3.128347 4.803035 7 N 5.937850 4.750813 6.550342 2.774374 1.351300 8 N 7.162856 4.990995 6.397772 4.786300 2.189984 9 N 9.353280 12.851150 15.796473 9.550681 11.078838 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094154 6.368325 2.392552 3.840874 12 C 3.678384 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914427 4.091804 6.383433 2.818813 5.028329 15 C 1.750525 4.145918 7.837973 3.024901 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663101 18 C 2.538324 6.257463 9.977698 4.400754 5.653852 19 C 6.535791 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111330 2.355449 4.135805 4.663983 21 C 5.965182 3.832680 6.107906 4.205307 1.342362 22 C 1.712523 6.007422 10.152228 5.143437 5.873028 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636246 11.137370 5.196569 6.605755 25 C 7.079815 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722216 12.439758 6.561263 7.726180 27 C 4.975673 8.068271 11.082539 4.920069 6.692801 28 C 6.079266 9.998262 13.545099 7.484234 8.744583 29 C 6.293514 9.431200 12.304503 6.089745 7.842781 30 C 6.767550 10.322425 13.489057 7.286220 8.801471 31 C 8.192395 11.712864 14.749166 8.511261 10.037928 32 H 2.768477 2.335639 6.072312 3.304541 4.108582 33 H 3.280464 3.894757 7.443637 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381668 4.951591 6.939512 2.532282 5.194759 36 H 4.783738 3.902336 5.447977 3.104785 5.175962 37 H 3.818128 4.597134 7.066975 3.848514 5.940294 38 H 5.212524 4.606712 6.393972 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323782 3.855949 40 H 6.937101 2.570669 2.609465 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461612 6.134065 4.881016 2.132005 43 H 2.447239 6.817477 11.111320 6.188421 6.698276 44 H 8.013473 6.389355 7.120202 4.612277 3.131186 45 H 4.435787 8.692581 12.674615 7.055259 7.966110 46 H 4.905846 7.453330 10.162592 3.997357 6.046924 47 H 6.778646 10.853254 14.536710 8.521259 9.645857 48 H 7.116989 9.911683 12.426765 6.247246 8.153872 6 7 8 9 10 6 N 0.000000 7 N 5.082045 0.000000 8 N 6.953524 2.254588 0.000000 9 N 7.612266 10.682349 12.666016 0.000000 10 C 3.231410 2.975144 4.500260 10.384969 0.000000 11 C 2.496324 4.452799 5.943366 10.050964 1.562185 12 C 3.578375 2.428357 3.609010 10.427801 1.547233 13 C 4.673096 3.425793 4.413722 11.829576 1.535099 14 C 3.026468 5.382757 7.028208 10.101636 2.553336 15 C 1.298573 4.886927 6.493564 8.872161 2.558257 16 C 5.522451 4.315648 4.695322 12.928540 2.577940 17 C 5.502027 3.708723 4.733283 12.225791 2.548383 18 C 1.377346 5.984849 7.748982 6.865690 4.442055 19 C 6.853259 5.239073 5.248134 14.226301 3.868046 20 C 6.837347 4.737832 5.279644 13.580006 3.844457 21 C 6.049388 2.198897 1.323978 12.262088 3.605415 22 C 2.314934 6.472789 7.941885 7.775206 4.817181 23 C 7.397788 5.390303 5.499138 14.499887 4.333218 24 C 2.453921 6.697917 8.592413 5.395662 5.551382 25 C 6.390940 1.323776 1.353400 11.713790 4.126991 26 C 3.744086 7.869258 9.650959 4.833085 6.837469 27 C 2.830060 6.511827 8.586823 4.834392 5.615290 28 C 4.878650 8.728089 10.575708 3.510943 7.937055 29 C 4.215344 7.521623 9.610465 3.512008 6.907433 30 C 5.072482 8.577226 10.561850 2.592093 7.972807 31 C 6.467294 9.708484 11.697504 1.163263 9.290405 32 H 3.329280 4.968002 6.101484 10.939751 2.143730 33 H 2.956714 2.732891 4.161229 9.451475 2.160266 34 H 4.061711 3.303249 3.920119 11.111815 2.194169 35 H 2.797753 5.289832 7.174563 9.319121 2.831702 36 H 4.064217 5.509611 6.985305 11.066966 2.767779 37 H 3.259639 6.386863 7.987357 10.143899 3.502204 38 H 3.785935 1.919979 4.054045 9.718791 1.934199 39 H 5.275928 3.553411 4.964687 11.525921 2.708999 40 H 7.584334 6.075598 5.804472 15.064487 4.730884 41 H 7.579721 5.313033 5.865499 13.991199 4.713961 42 H 6.402717 3.228131 2.152452 12.870235 4.015211 43 H 3.358863 7.332991 8.684137 7.746889 5.836767 44 H 7.093256 2.103200 2.150051 11.871285 4.960903 45 H 4.107997 8.274738 9.898393 5.633975 7.127703 46 H 2.448958 5.778951 7.937005 5.653882 4.836734 47 H 5.845269 9.672724 11.442720 3.493067 8.914876 48 H 4.844358 7.665601 9.815223 3.495148 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072616 0.000000 15 C 1.505741 2.908209 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821703 4.490068 17 C 3.572176 3.639927 1.397055 3.632394 4.921107 18 C 3.675613 4.450125 5.912663 4.279813 2.220806 19 C 4.439441 4.407390 2.451824 4.840970 5.828233 20 C 4.746621 4.806241 2.442609 4.686511 6.173818 21 C 4.908734 2.534391 3.631216 6.127582 5.436773 22 C 3.914509 4.585313 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181645 6.530931 24 C 4.941258 5.570830 7.049675 5.332988 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171909 6.704393 8.343401 6.610256 4.731301 27 C 5.221578 5.827105 7.066209 5.376359 4.121960 28 C 7.363539 7.833046 9.447722 7.685349 5.978772 29 C 6.584060 7.093838 8.336220 6.648812 5.507581 30 C 7.546183 8.008606 9.450230 7.707410 6.308817 31 C 8.920648 9.330630 10.749542 9.013527 7.719386 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575832 34 H 2.767036 1.089875 2.829397 4.236646 3.128198 35 H 2.166450 4.186530 3.545127 1.090927 2.745894 36 H 2.172283 4.240319 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.784001 3.750270 39 H 3.762285 3.871992 2.130501 3.646570 4.948966 40 H 5.149367 5.092272 3.427713 5.616217 6.467615 41 H 5.630705 5.713422 3.427732 5.394065 7.032028 42 H 5.101404 2.874430 3.939323 6.406792 5.623080 43 H 4.948722 5.464039 7.198744 5.796344 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359223 6.877143 8.609997 6.919046 4.862486 46 H 4.568275 5.232655 6.222526 4.613681 3.713697 47 H 8.303203 8.733024 10.430762 8.661334 6.875692 48 H 7.046915 7.528460 8.586646 6.976528 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645335 6.824346 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774558 4.309838 6.821793 4.537018 4.997872 22 C 6.661483 7.300766 1.373701 8.013826 8.566204 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920406 7.805585 1.470261 9.271659 9.174083 25 C 4.907325 4.345869 7.246314 5.580870 5.079931 26 C 9.131713 9.162865 2.511222 10.497480 10.528290 27 C 8.122977 7.588970 2.482009 9.424338 8.960027 28 C 10.328034 10.157972 3.780523 11.686270 11.536312 29 C 9.444111 8.757723 3.762024 10.728446 10.118429 30 C 10.474154 9.982418 4.273626 11.797284 11.356346 31 C 11.819741 11.200305 5.702437 13.128435 12.564511 32 H 2.737831 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492887 3.624100 5.471833 5.749616 34 H 2.893107 4.123966 4.788870 4.170149 5.118786 35 H 4.556729 3.846048 4.094834 5.575685 4.996013 36 H 3.357619 3.005542 5.346649 4.139231 3.846866 37 H 4.534870 4.633541 4.297243 5.496369 5.577596 38 H 4.024288 2.904979 4.934038 5.079957 4.225501 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654792 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706023 4.802236 7.096326 4.396601 5.369688 43 H 7.580035 8.340401 2.220076 8.921450 9.592404 44 H 5.794192 4.896808 7.949806 6.364291 5.537628 45 H 9.253825 9.553528 2.745283 10.622333 10.893372 46 H 7.362240 6.631077 2.669138 8.618314 7.990141 47 H 11.258344 11.187216 4.656184 12.625512 12.564447 48 H 9.784754 8.841056 4.629541 11.014227 10.168355 21 22 23 24 25 21 C 0.000000 22 C 6.877110 0.000000 23 C 5.075053 8.853525 0.000000 24 C 7.810713 2.539040 9.808380 0.000000 25 C 2.090242 7.664847 5.632440 7.934578 0.000000 26 C 8.856313 3.028205 11.109431 1.403498 9.054051 27 C 7.969883 3.776491 9.769565 1.403040 7.738153 28 C 9.891256 4.411627 12.214534 2.425657 9.875163 29 C 9.103120 4.958784 11.004296 2.426308 8.679175 30 C 10.008137 5.219716 12.172679 2.803570 9.708993 31 C 11.232540 6.624898 13.443412 4.232400 10.783132 32 H 4.949727 4.212608 4.840852 5.688374 6.038140 33 H 3.200444 3.825929 6.132690 4.648784 3.870786 34 H 2.647583 4.610464 5.110173 6.051172 4.137416 35 H 6.406695 4.867429 5.732635 4.897977 6.524117 36 H 6.152934 5.780641 4.320484 6.397094 6.580598 37 H 7.008954 4.632463 5.935242 5.357770 7.592185 38 H 3.678259 5.671197 5.128458 5.624174 3.141221 39 H 4.690859 7.285077 3.373465 7.429852 4.283892 40 H 5.049437 8.513271 2.162547 9.985750 6.330021 41 H 5.781462 9.439142 2.145188 9.847405 5.545496 42 H 1.081154 6.944911 5.170797 8.200681 3.149823 43 H 7.614239 1.080627 9.824749 2.948847 8.471826 44 H 3.135867 8.483302 6.223468 8.496774 1.081442 45 H 9.012353 2.731844 11.352545 2.165178 9.437430 46 H 7.364588 4.040696 8.865429 2.146876 7.025932 47 H 10.744896 5.071702 13.204333 3.408799 10.789403 48 H 9.427040 5.900524 11.158065 3.409677 8.775917 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809044 6.141434 8.076999 7.520688 8.393763 33 H 5.727804 4.960263 6.829781 6.197985 7.037644 34 H 7.077678 6.511636 8.297158 7.818503 8.630032 35 H 6.236074 4.686409 7.176625 5.873441 7.026255 36 H 7.691743 6.364652 8.751124 7.605356 8.718680 37 H 6.518085 5.549359 7.615814 6.801291 7.744480 38 H 6.947451 5.280446 7.802338 6.356120 7.549521 39 H 8.816793 7.033944 9.704065 8.110280 9.394673 40 H 11.152624 10.246972 12.390337 11.578501 12.591282 41 H 11.227044 9.502878 12.162334 10.583579 11.874602 42 H 9.177545 8.521178 10.292869 9.710305 10.540703 43 H 2.921152 4.322640 4.257229 5.323282 5.301067 44 H 9.614973 8.149952 10.323808 8.968870 10.031464 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355007 3.255474 0.000000 34 H 9.991127 2.608149 1.779345 0.000000 35 H 8.268167 3.059467 4.258620 4.745711 0.000000 36 H 9.998101 2.498179 4.714953 4.529433 1.776223 37 H 9.053862 2.475427 4.853187 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486851 39 H 10.543838 4.313187 4.529720 4.582422 3.541081 40 H 13.949176 4.494021 6.149578 4.651186 6.446155 41 H 13.019935 5.800375 6.602956 6.118750 5.556924 42 H 11.811288 4.913814 3.583907 2.548084 6.842502 43 H 6.635635 5.145361 4.667417 5.392695 5.923647 44 H 11.008178 6.969266 4.765358 5.189588 7.119085 45 H 4.581515 6.841616 5.918650 7.088720 6.704736 46 H 4.597874 5.574044 4.486452 6.013980 3.823050 47 H 2.675311 8.954787 7.711427 9.131717 8.198054 48 H 2.675982 8.049685 6.697029 8.348046 6.086842 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986579 4.819062 0.000000 39 H 3.160640 4.704101 2.417850 0.000000 40 H 4.942993 6.141590 6.058144 4.950946 0.000000 41 H 4.516486 6.284111 4.774295 2.499650 4.300041 42 H 6.419900 7.186382 4.509240 5.359042 4.690380 43 H 6.815659 5.592486 6.666619 8.346199 9.352685 44 H 7.264375 8.337994 3.665572 4.669478 7.148537 45 H 8.005229 6.735912 7.466539 9.319501 11.188424 46 H 5.530272 4.931000 4.381823 6.019697 9.493498 47 H 9.738482 8.532542 8.828289 10.760040 13.291511 48 H 7.848841 7.210290 6.450134 8.087593 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.484544 7.609235 0.000000 44 H 5.814443 4.166836 9.292436 0.000000 45 H 11.663854 9.210764 2.258240 10.081056 0.000000 46 H 8.486092 7.979955 4.793827 7.412947 4.297529 47 H 13.212373 11.098899 4.705962 11.244920 2.453102 48 H 10.529114 10.123518 6.345216 8.946770 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684949885 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3394 3178. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 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 0.000000559 -0.000002816 -0.000002084 2 9 0.000000404 -0.000002060 -0.000000365 3 9 -0.000000176 0.000001382 0.000000320 4 8 -0.000000266 0.000001322 0.000000557 5 7 0.000000163 -0.000000883 0.000002638 6 7 -0.000000064 -0.000000211 -0.000001388 7 7 -0.000000172 0.000000507 0.000003386 8 7 0.000000010 -0.000000859 0.000004960 9 7 -0.000000394 0.000002054 -0.000000549 10 6 0.000000068 0.000000075 0.000000194 11 6 0.000000119 -0.000000311 -0.000001406 12 6 0.000000210 -0.000001231 0.000001325 13 6 0.000000005 0.000000478 0.000000049 14 6 -0.000000088 0.000000960 -0.000002560 15 6 0.000000227 -0.000001050 -0.000001481 16 6 0.000000026 -0.000000696 0.000000031 17 6 -0.000000429 0.000001842 0.000000430 18 6 0.000000150 -0.000001162 -0.000001518 19 6 0.000000057 -0.000000373 -0.000000045 20 6 -0.000000409 0.000002174 0.000000626 21 6 0.000000103 -0.000001566 0.000003863 22 6 0.000000539 -0.000002640 -0.000001720 23 6 -0.000000242 0.000001109 0.000000072 24 6 0.000000220 -0.000000457 -0.000001280 25 6 -0.000000068 0.000000129 0.000004834 26 6 0.000000386 -0.000001276 -0.000001551 27 6 -0.000000172 0.000001047 -0.000001004 28 6 0.000000108 -0.000000657 -0.000001335 29 6 -0.000000271 0.000001669 -0.000000702 30 6 -0.000000139 0.000000850 -0.000000918 31 6 -0.000000214 0.000001510 -0.000000786 32 1 0.000000262 -0.000001182 -0.000001833 33 1 0.000000188 -0.000001324 0.000001306 34 1 0.000000377 -0.000002236 0.000000942 35 1 -0.000000286 0.000001857 -0.000002218 36 1 -0.000000203 0.000001441 -0.000002525 37 1 -0.000000043 0.000000655 -0.000003687 38 1 -0.000000316 0.000001433 0.000001698 39 1 -0.000000508 0.000002695 0.000000768 40 1 0.000000212 -0.000001239 -0.000000308 41 1 -0.000000610 0.000003295 0.000000824 42 1 0.000000391 -0.000002671 0.000003392 43 1 0.000000705 -0.000003494 -0.000002019 44 1 -0.000000345 0.000001149 0.000005641 45 1 0.000000476 -0.000002417 -0.000001964 46 1 -0.000000297 0.000001631 -0.000000669 47 1 0.000000261 -0.000001267 -0.000001608 48 1 -0.000000510 0.000002813 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000036 Search for a local minimum. Step number 121 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 121 DE= -2.73D-11 DEPred=-1.93D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.39544553D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004538 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 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0.00000 1.13126 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00001 0.00001 1.12716 D55 -0.97566 -0.00000 0.00000 0.00001 0.00001 -0.97565 D56 -3.06429 -0.00000 0.00000 0.00001 0.00001 -3.06428 D57 -1.07145 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10892 0.00000 0.00000 0.00001 0.00001 3.10893 D59 1.02029 0.00000 0.00000 0.00001 0.00001 1.02030 D60 -3.11789 -0.00000 0.00000 0.00001 0.00001 -3.11788 D61 1.06248 -0.00000 0.00000 0.00001 0.00001 1.06249 D62 -1.02615 0.00000 0.00000 0.00001 0.00001 -1.02614 D63 1.93418 -0.00000 0.00000 0.00001 0.00001 1.93420 D64 -1.23865 0.00000 0.00000 0.00002 0.00002 -1.23863 D65 -2.16756 -0.00000 0.00000 0.00002 0.00002 -2.16755 D66 0.94279 0.00000 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0.01056 D103 0.00373 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 -0.00001 -0.00001 -3.13159 D105 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 -0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13346 0.00000 0.00000 0.00001 0.00001 3.13347 D112 -0.00513 0.00000 0.00000 0.00001 0.00001 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.057335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717570 2.571025 2 9 0 -3.569020 -1.119693 1.742120 3 9 0 -7.011752 -1.113229 -1.426498 4 8 0 -0.871376 0.273058 -1.265558 5 7 0 -2.120319 2.042577 0.712814 6 7 0 1.547394 -1.021883 0.237513 7 7 0 -1.811943 2.737047 -0.404606 8 7 0 -3.472994 3.764852 0.721313 9 7 0 8.646045 0.961586 -1.665534 10 6 0 -1.558780 -0.215594 -0.141359 11 6 0 -0.888447 -1.567472 0.262990 12 6 0 -1.430067 0.804256 1.015045 13 6 0 -3.037044 -0.461440 -0.474263 14 6 0 -0.806246 -2.524844 -0.929127 15 6 0 0.476067 -1.387624 0.873739 16 6 0 -3.968786 -0.897413 0.469188 17 6 0 -3.518176 -0.259374 -1.770197 18 6 0 2.649621 -0.972648 1.061984 19 6 0 -5.304880 -1.123480 0.181530 20 6 0 -4.850663 -0.472846 -2.110415 21 6 0 -3.111894 2.667148 1.367509 22 6 0 2.402365 -1.318583 2.368219 23 6 0 -5.723348 -0.901785 -1.122325 24 6 0 3.944632 -0.566128 0.496868 25 6 0 -2.653380 3.757817 -0.355661 26 6 0 5.123514 -0.588440 1.258147 27 6 0 4.012539 -0.142348 -0.838917 28 6 0 6.332654 -0.196554 0.708000 29 6 0 5.216841 0.251260 -1.400587 30 6 0 6.386788 0.227285 -0.628468 31 6 0 7.632058 0.631944 -1.200403 32 1 0 -1.531295 -2.011226 1.029335 33 1 0 -0.370843 1.027300 1.166604 34 1 0 -1.849747 0.411547 1.941045 35 1 0 -0.150373 -2.115442 -1.698765 36 1 0 -1.797043 -2.688996 -1.360417 37 1 0 -0.407160 -3.490128 -0.606788 38 1 0 -1.063171 1.229306 -1.327849 39 1 0 -2.812919 0.067718 -2.525797 40 1 0 -5.990693 -1.460180 0.949710 41 1 0 -5.210860 -0.312614 -3.120340 42 1 0 -3.526552 2.297235 2.294934 43 1 0 3.085493 -1.357019 3.204649 44 1 0 -2.666577 4.519253 -1.123487 45 1 0 5.103888 -0.920126 2.290972 46 1 0 3.102753 -0.125622 -1.428300 47 1 0 7.237911 -0.218682 1.305265 48 1 0 5.258018 0.578613 -2.434085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616142 4.273542 6.296976 0.000000 5 N 5.082001 3.627418 6.201765 2.933431 0.000000 6 N 2.562442 5.333957 8.719877 3.128345 4.803014 7 N 5.937868 4.750810 6.550336 2.774373 1.351300 8 N 7.162869 4.990997 6.397779 4.786303 2.189985 9 N 9.353281 12.851133 15.796474 9.550673 11.078794 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834074 3.094156 6.368326 2.392552 3.840873 12 C 3.678396 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914419 4.091812 6.383443 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305043 16 C 5.229849 1.352618 3.591635 3.738088 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257451 9.977697 4.400757 5.653833 19 C 6.535786 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965192 3.832683 6.107914 4.205310 1.342362 22 C 1.712523 6.007412 10.152224 5.143447 5.873026 23 C 7.496822 3.590775 1.340602 4.994237 5.001883 24 C 3.979659 7.636233 11.137370 5.196567 6.605725 25 C 7.079832 5.387874 6.623381 4.018332 2.089938 26 C 4.704442 8.722190 12.439751 6.561248 7.726109 27 C 4.975675 8.068270 11.082547 4.920082 6.692810 28 C 6.079267 9.998237 13.545094 7.484218 8.744512 29 C 6.293516 9.431196 12.304511 6.089753 7.842779 30 C 6.767552 10.322409 13.489058 7.286214 8.801431 31 C 8.192396 11.712848 14.749167 8.511254 10.037885 32 H 2.768474 2.335640 6.072308 3.304540 4.108583 33 H 3.280483 3.894757 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349141 3.355398 2.059616 35 H 4.381659 4.951600 6.939531 2.532281 5.194760 36 H 4.783732 3.902351 5.447990 3.104774 5.175961 37 H 3.818115 4.597138 7.066980 3.848512 5.940294 38 H 5.212541 4.606711 6.393967 0.977280 2.437884 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937094 2.570670 2.609463 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458154 42 H 5.871826 3.461619 6.134080 4.881020 2.132005 43 H 2.447238 6.817467 11.111315 6.188434 6.698281 44 H 8.013490 6.389352 7.120198 4.612277 3.131186 45 H 4.435789 8.692548 12.674605 7.055237 7.966012 46 H 4.905847 7.453341 10.162607 3.997391 6.046977 47 H 6.778647 10.853222 14.536700 8.521237 9.645764 48 H 7.116990 9.911687 12.426779 6.247263 8.153896 6 7 8 9 10 6 N 0.000000 7 N 5.082028 0.000000 8 N 6.953502 2.254588 0.000000 9 N 7.612265 10.682309 12.665956 0.000000 10 C 3.231403 2.975143 4.500263 10.384956 0.000000 11 C 2.496325 4.452799 5.943368 10.050964 1.562185 12 C 3.578353 2.428357 3.609010 10.427765 1.547233 13 C 4.673092 3.425791 4.413728 11.829569 1.535099 14 C 3.026476 5.382754 7.028213 10.101648 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558257 16 C 5.522446 4.315644 4.695326 12.928530 2.577940 17 C 5.502028 3.708720 4.733292 12.225791 2.548383 18 C 1.377346 5.984837 7.748960 6.865691 4.442050 19 C 6.853256 5.239068 5.248139 14.226295 3.868046 20 C 6.837349 4.737828 5.279653 13.580009 3.844457 21 C 6.049364 2.198897 1.323978 12.262032 3.605419 22 C 2.314934 6.472796 7.941880 7.775208 4.817182 23 C 7.397788 5.390298 5.499145 14.499886 4.333219 24 C 2.453921 6.697894 8.592377 5.395662 5.551374 25 C 6.390922 1.323776 1.353399 11.713739 4.126992 26 C 3.744090 7.869192 9.650870 4.833085 6.837448 27 C 2.830057 6.511846 8.586835 4.834392 5.615296 28 C 4.878652 8.728022 10.575616 3.510943 7.937034 29 C 4.215342 7.521630 9.610464 3.512008 6.907434 30 C 5.072482 8.577191 10.561798 2.592093 7.972795 31 C 6.467293 9.708445 11.697448 1.163263 9.290393 32 H 3.329281 4.968002 6.101487 10.939753 2.143730 33 H 2.956686 2.732894 4.161228 9.451433 2.160266 34 H 4.061688 3.303249 3.920119 11.111777 2.194169 35 H 2.797759 5.289831 7.174570 9.319130 2.831704 36 H 4.064222 5.509604 6.985310 11.066975 2.767777 37 H 3.259656 6.386862 7.987360 10.143926 3.502204 38 H 3.785929 1.919979 4.054048 9.718775 1.934198 39 H 5.275930 3.553409 4.964697 11.525924 2.708999 40 H 7.584331 6.075593 5.804475 15.064479 4.730885 41 H 7.579725 5.313029 5.865510 13.991206 4.713961 42 H 6.402691 3.228132 2.152452 12.870174 4.015216 43 H 3.358864 7.333006 8.684139 7.746893 5.836771 44 H 7.093240 2.103200 2.150051 11.871235 4.960903 45 H 4.108004 8.274646 9.898270 5.633973 7.127674 46 H 2.448950 5.779019 7.937069 5.653882 4.836755 47 H 5.845273 9.672634 11.442597 3.493067 8.914848 48 H 4.844353 7.665636 9.815255 3.495149 7.235751 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821712 4.490065 17 C 3.572176 3.639928 1.397055 3.632398 4.921109 18 C 3.675613 4.450106 5.912660 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840980 5.828231 20 C 4.746622 4.806242 2.442609 4.686518 6.173819 21 C 4.908736 2.534391 3.631224 6.127588 5.436768 22 C 3.914509 4.585310 6.196900 4.756338 2.439030 23 C 5.073314 5.090304 2.798235 5.181654 6.530931 24 C 4.941259 5.570804 7.049671 5.332998 3.584387 25 C 5.644150 3.478340 4.238324 6.573629 6.146578 26 C 6.171914 6.704337 8.343386 6.610286 4.731304 27 C 5.221574 5.827109 7.066216 5.376347 4.121958 28 C 7.363542 7.832991 9.447707 7.685377 5.978774 29 C 6.584058 7.093833 8.336224 6.648805 5.507580 30 C 7.546184 8.008574 9.450224 7.707421 6.308817 31 C 8.920648 9.330596 10.749535 9.013538 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767035 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186528 3.545137 1.090927 2.745891 36 H 2.172283 4.240318 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718928 38 H 3.222308 2.409239 2.735582 3.783997 3.750276 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149370 5.092273 3.427713 5.616229 6.467613 41 H 5.630706 5.713423 3.427732 5.394071 7.032030 42 H 5.101407 2.874431 3.939334 6.406800 5.623072 43 H 4.948722 5.464042 7.198744 5.796340 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982573 45 H 6.359233 6.877067 8.609976 6.919092 4.862492 46 H 4.568268 5.232692 6.222545 4.613644 3.713692 47 H 8.303208 8.732954 10.430741 8.661371 6.875695 48 H 7.046910 7.528473 8.586657 6.976506 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783565 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425418 0.000000 21 C 3.774564 4.309848 6.821768 4.537025 4.997883 22 C 6.661477 7.300768 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805586 1.470262 9.271653 9.174085 25 C 4.907324 4.345872 7.246298 5.580868 5.079933 26 C 9.131695 9.162857 2.511224 10.497466 10.528285 27 C 8.122981 7.588981 2.482009 9.424342 8.960038 28 C 10.328016 10.157965 3.780524 11.686256 11.536307 29 C 9.444112 8.757732 3.762024 10.728449 10.118440 30 C 10.474145 9.982418 4.273626 11.797278 11.356349 31 C 11.819732 11.200305 5.702437 13.128428 12.564514 32 H 2.737829 3.854096 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624077 5.471833 5.749616 34 H 2.893107 4.123967 4.788847 4.170150 5.118787 35 H 4.556742 3.846061 4.094836 5.575701 4.996029 36 H 3.357632 3.005541 5.346653 4.139246 3.846870 37 H 4.534874 4.633542 4.297257 5.496374 5.577599 38 H 4.024286 2.904976 4.934038 5.079953 4.225497 39 H 3.352230 1.084116 6.617695 3.867615 2.148756 40 H 2.153071 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706035 4.802250 7.096296 4.396614 5.369703 43 H 7.580029 8.340405 2.220076 8.921443 9.592405 44 H 5.794190 4.896808 7.949794 6.364287 5.537627 45 H 9.253801 9.553516 2.745286 10.622314 10.893363 46 H 7.362254 6.631099 2.669138 8.618328 7.990161 47 H 11.258320 11.187203 4.656185 12.625492 12.564438 48 H 9.784762 8.841072 4.629541 11.014236 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877101 0.000000 23 C 5.075062 8.853522 0.000000 24 C 7.810675 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632439 7.934549 0.000000 26 C 8.856227 3.028204 11.109422 1.403498 9.053973 27 C 7.969889 3.776494 9.769573 1.403040 7.738172 28 C 9.891170 4.411627 12.214526 2.425657 9.875082 29 C 9.103114 4.958788 11.004303 2.426308 8.679181 30 C 10.008087 5.219718 12.172678 2.803571 9.708951 31 C 11.232486 6.624900 13.443411 4.232401 10.783085 32 H 4.949731 4.212606 4.840848 5.688375 6.038141 33 H 3.200442 3.825928 6.132690 4.648750 3.870787 34 H 2.647583 4.610454 5.110173 6.051142 4.137416 35 H 6.406701 4.867424 5.732652 4.897984 6.524120 36 H 6.152941 5.780640 4.320495 6.397102 6.580595 37 H 7.008957 4.632463 5.935247 5.357791 7.592185 38 H 3.678262 5.671208 5.128454 5.624168 3.141223 39 H 4.690869 7.285082 3.373465 7.429856 4.283896 40 H 5.049443 8.513263 2.162546 9.985743 6.330019 41 H 5.781473 9.439145 2.145188 9.847410 5.545499 42 H 1.081154 6.944895 5.170813 8.200639 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471837 44 H 3.135867 8.483308 6.223464 8.496749 1.081442 45 H 9.012235 2.731841 11.352532 2.165179 9.437321 46 H 7.364642 4.040700 8.865445 2.146876 7.026003 47 H 10.744783 5.071702 13.204320 3.408799 10.789294 48 H 9.427064 5.900528 11.158078 3.409678 8.775957 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809050 6.141431 8.077004 7.520685 8.393764 33 H 5.727735 4.960265 6.829715 6.197976 7.037604 34 H 7.077619 6.511634 8.297101 7.818494 8.629997 35 H 6.236101 4.686392 7.176649 5.873430 7.026263 36 H 7.691770 6.364638 8.751149 7.605346 8.718689 37 H 6.518139 5.549347 7.615865 6.801286 7.744505 38 H 6.947421 5.280466 7.802307 6.356132 7.549508 39 H 8.816788 7.033959 9.704061 8.110292 9.394676 40 H 11.152608 10.246976 12.390321 11.578503 12.591275 41 H 11.227044 9.502892 12.162334 10.583593 11.874609 42 H 9.177456 8.521178 10.292779 9.710294 10.540649 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614897 8.149975 10.323727 8.968881 10.031423 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354965 3.255477 0.000000 34 H 9.991091 2.608152 1.779345 0.000000 35 H 8.268176 3.059467 4.258612 4.745710 0.000000 36 H 9.998110 2.498181 4.714948 4.529436 1.776223 37 H 9.053888 2.475425 4.853184 4.878071 1.774293 38 H 8.716656 4.034416 2.596617 3.460217 3.486850 39 H 10.543841 4.313182 4.529720 4.582423 3.541091 40 H 13.949169 4.494020 6.149578 4.651187 6.446171 41 H 13.019942 5.800369 6.602956 6.118751 5.556941 42 H 11.811230 4.913820 3.583904 2.548084 6.842510 43 H 6.635640 5.145358 4.667425 5.392690 5.923639 44 H 11.008132 6.969266 4.765360 5.189588 7.119088 45 H 4.581514 6.841629 5.918559 7.088641 6.704777 46 H 4.597874 5.574036 4.486493 6.014008 3.823005 47 H 2.675310 8.954794 7.711344 9.131645 8.198088 48 H 2.675983 8.049679 6.697041 8.348054 6.086816 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986567 4.819061 0.000000 39 H 3.160631 4.704099 2.417847 0.000000 40 H 4.943012 6.141597 6.058142 4.950946 0.000000 41 H 4.516488 6.284113 4.774292 2.499650 4.300041 42 H 6.419913 7.186388 4.509243 5.359054 4.690393 43 H 6.815655 5.592480 6.666636 8.346206 9.352675 44 H 7.264370 8.337993 3.665573 4.669481 7.148532 45 H 8.005273 6.735991 7.466495 9.319492 11.188403 46 H 5.530235 4.930951 4.381877 6.019723 9.493510 47 H 9.738517 8.532610 8.828246 10.760030 13.291490 48 H 7.848817 7.210265 6.450163 8.087611 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484548 7.609224 0.000000 44 H 5.814442 4.166836 9.292451 0.000000 45 H 11.663849 9.210642 2.258229 10.080947 0.000000 46 H 8.486113 7.979999 4.793835 7.413025 4.297530 47 H 13.212369 11.098782 4.705959 11.244810 2.453100 48 H 10.529133 10.123535 6.345224 8.946816 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624902 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688649137 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 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 0.000000655 -0.000002956 -0.000001841 2 9 0.000000400 -0.000002042 -0.000000423 3 9 -0.000000342 0.000001370 0.000000229 4 8 -0.000000317 0.000001454 0.000000614 5 7 -0.000000020 -0.000000723 0.000002829 6 7 0.000000090 -0.000000438 -0.000001321 7 7 -0.000000131 0.000000307 0.000003590 8 7 0.000000083 -0.000000922 0.000005075 9 7 -0.000000367 0.000002027 -0.000000585 10 6 -0.000000078 0.000000084 0.000000160 11 6 0.000000152 -0.000000374 -0.000001514 12 6 0.000000186 -0.000001210 0.000001222 13 6 -0.000000120 0.000000375 0.000000447 14 6 -0.000000170 0.000001075 -0.000002460 15 6 0.000000144 -0.000000764 -0.000001660 16 6 0.000000283 -0.000000585 -0.000000317 17 6 -0.000000311 0.000001861 0.000000559 18 6 0.000000476 -0.000001032 -0.000001437 19 6 -0.000000080 -0.000000360 -0.000000231 20 6 -0.000000381 0.000002201 0.000000484 21 6 0.000000248 -0.000001702 0.000003577 22 6 0.000000425 -0.000002514 -0.000001959 23 6 -0.000000125 0.000001003 0.000000535 24 6 -0.000000006 -0.000000502 -0.000001409 25 6 -0.000000155 0.000000260 0.000004690 26 6 0.000000147 -0.000001286 -0.000001648 27 6 -0.000000161 0.000000953 -0.000000638 28 6 0.000000206 -0.000000606 -0.000001553 29 6 -0.000000282 0.000001697 -0.000000656 30 6 -0.000000169 0.000000791 -0.000000852 31 6 -0.000000183 0.000001570 -0.000000757 32 1 0.000000248 -0.000001271 -0.000001822 33 1 0.000000202 -0.000001308 0.000001318 34 1 0.000000377 -0.000002207 0.000000917 35 1 -0.000000291 0.000001841 -0.000002213 36 1 -0.000000216 0.000001416 -0.000002538 37 1 0.000000003 0.000000604 -0.000003707 38 1 -0.000000234 0.000001415 0.000001643 39 1 -0.000000528 0.000002703 0.000000709 40 1 0.000000279 -0.000001227 -0.000000312 41 1 -0.000000616 0.000003301 0.000000792 42 1 0.000000401 -0.000002674 0.000003340 43 1 0.000000670 -0.000003503 -0.000002029 44 1 -0.000000361 0.000001168 0.000005658 45 1 0.000000487 -0.000002452 -0.000001922 46 1 -0.000000295 0.000001659 -0.000000683 47 1 0.000000270 -0.000001293 -0.000001607 48 1 -0.000000492 0.000002816 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000047 Search for a local minimum. Step number 122 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 122 DE= 5.41D-11 DEPred=-1.06D-11 R=-5.12D+00 Trust test=-5.12D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.59262613D-12. 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=T Rises=F RFO-DIIS coefs: 0.38373 0.61627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002809 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 0.00000 -0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 -0.00000 0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00001 -0.00000 -0.00001 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 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0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.565614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717543 2.571037 2 9 0 -3.569022 -1.119692 1.742120 3 9 0 -7.011747 -1.113246 -1.426506 4 8 0 -0.871375 0.273060 -1.265553 5 7 0 -2.120328 2.042581 0.712810 6 7 0 1.547396 -1.021881 0.237518 7 7 0 -1.811949 2.737049 -0.404610 8 7 0 -3.473009 3.764851 0.721298 9 7 0 8.646049 0.961570 -1.665541 10 6 0 -1.558781 -0.215590 -0.141355 11 6 0 -0.888445 -1.567466 0.263000 12 6 0 -1.430074 0.804263 1.015047 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806242 -2.524842 -0.929114 15 6 0 0.476068 -1.387613 0.873747 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518172 -0.259380 -1.770197 18 6 0 2.649624 -0.972640 1.061988 19 6 0 -5.304879 -1.123488 0.181527 20 6 0 -4.850658 -0.472857 -2.110418 21 6 0 -3.111909 2.667150 1.367498 22 6 0 2.402368 -1.318561 2.368227 23 6 0 -5.723344 -0.901797 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653390 3.757816 -0.355673 26 6 0 5.123527 -0.588493 1.258130 27 6 0 4.012532 -0.142301 -0.838902 28 6 0 6.332668 -0.196610 0.707981 29 6 0 5.216835 0.251304 -1.400574 30 6 0 6.386791 0.227277 -0.628471 31 6 0 7.632062 0.631932 -1.200408 32 1 0 -1.531293 -2.011219 1.029346 33 1 0 -0.370851 1.027310 1.166609 34 1 0 -1.849756 0.411556 1.941047 35 1 0 -0.150373 -2.115441 -1.698755 36 1 0 -1.797040 -2.689000 -1.360401 37 1 0 -0.407152 -3.490124 -0.606772 38 1 0 -1.063170 1.229308 -1.327846 39 1 0 -2.812915 0.067713 -2.525797 40 1 0 -5.990692 -1.460188 0.949705 41 1 0 -5.210852 -0.312628 -3.120345 42 1 0 -3.526571 2.297237 2.294922 43 1 0 3.085495 -1.356985 3.204658 44 1 0 -2.666586 4.519251 -1.123501 45 1 0 5.103908 -0.920221 2.290942 46 1 0 3.102739 -0.125535 -1.428272 47 1 0 7.237933 -0.218780 1.305233 48 1 0 5.258005 0.578694 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081996 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719876 3.128346 4.803023 7 N 5.937862 4.750811 6.550338 2.774373 1.351300 8 N 7.162865 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851139 15.796473 9.550675 11.078810 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678392 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914422 4.091808 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832683 6.107911 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143443 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137370 5.196568 6.605738 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722203 12.439755 6.561258 7.726148 27 C 4.975674 8.068267 11.082542 4.920072 6.692795 28 C 6.079266 9.998249 13.545097 7.484227 8.744549 29 C 6.293515 9.431195 12.304506 6.089745 7.842769 30 C 6.767551 10.322415 13.489058 7.286216 8.801446 31 C 8.192396 11.712854 14.749166 8.511256 10.037901 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939522 2.532281 5.194759 36 H 4.783734 3.902344 5.447984 3.104779 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458152 42 H 5.871826 3.461618 6.134074 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188429 6.698280 44 H 8.013484 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692566 12.674611 7.055252 7.966071 46 H 4.905846 7.453330 10.162598 3.997366 6.046932 47 H 6.778647 10.853238 14.536706 8.521251 9.645816 48 H 7.116989 9.911680 12.426770 6.247249 8.153868 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682322 12.665977 0.000000 10 C 3.231406 2.975143 4.500262 10.384961 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427779 1.547233 13 C 4.673094 3.425791 4.413726 11.829571 1.535099 14 C 3.026473 5.382755 7.028211 10.101644 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502027 3.708721 4.733289 12.225790 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226297 3.868046 20 C 6.837348 4.737829 5.279650 13.580008 3.844457 21 C 6.049374 2.198897 1.323978 12.262052 3.605418 22 C 2.314934 6.472794 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499143 14.499886 4.333218 24 C 2.453921 6.697903 8.592392 5.395662 5.551377 25 C 6.390930 1.323776 1.353400 11.713756 4.126992 26 C 3.744087 7.869229 9.650919 4.833085 6.837460 27 C 2.830059 6.511824 8.586815 4.834392 5.615289 28 C 4.878651 8.728059 10.575664 3.510943 7.937046 29 C 4.215344 7.521614 9.610449 3.512008 6.907430 30 C 5.072482 8.577204 10.561817 2.592093 7.972799 31 C 6.467294 9.708459 11.697468 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451449 2.160266 34 H 4.061698 3.303249 3.920119 11.111792 2.194169 35 H 2.797757 5.289830 7.174566 9.319128 2.831703 36 H 4.064220 5.509606 6.985309 11.066973 2.767778 37 H 3.259648 6.386862 7.987359 10.143916 3.502204 38 H 3.785931 1.919978 4.054046 9.718779 1.934198 39 H 5.275930 3.553409 4.964693 11.525922 2.708999 40 H 7.584332 6.075595 5.804475 15.064482 4.730885 41 H 7.579723 5.313030 5.865506 13.991203 4.713961 42 H 6.402702 3.228132 2.152452 12.870197 4.015214 43 H 3.358864 7.333000 8.684138 7.746890 5.836769 44 H 7.093247 2.103200 2.150051 11.871252 4.960903 45 H 4.108000 8.274703 9.898343 5.633974 7.127692 46 H 2.448955 5.778965 7.937016 5.653882 4.836738 47 H 5.845271 9.672686 11.442665 3.493067 8.914863 48 H 4.844356 7.665600 9.815218 3.495149 7.235741 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570815 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704368 8.343394 6.610269 4.731302 27 C 5.221577 5.827099 7.066210 5.376358 4.121959 28 C 7.363540 7.833020 9.447715 7.685362 5.978773 29 C 6.584060 7.093827 8.336219 6.648813 5.507581 30 C 7.546184 8.008586 9.450226 7.707417 6.308817 31 C 8.920648 9.330609 10.749538 9.013535 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092273 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939330 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359227 6.877113 8.609989 6.919064 4.862488 46 H 4.568273 5.232660 6.222531 4.613672 3.713695 47 H 8.303205 8.732993 10.430753 8.661350 6.875693 48 H 7.046913 7.528455 8.586647 6.976524 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309844 6.821779 4.537023 4.997879 22 C 6.661480 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907325 4.345870 7.246305 5.580869 5.079932 26 C 9.131705 9.162862 2.511223 10.497473 10.528289 27 C 8.122976 7.588974 2.482009 9.424338 8.960031 28 C 10.328025 10.157970 3.780524 11.686263 11.536311 29 C 9.444109 8.757726 3.762024 10.728446 10.118433 30 C 10.474148 9.982418 4.273626 11.797280 11.356347 31 C 11.819735 11.200304 5.702437 13.128430 12.564513 32 H 2.737830 3.854098 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624088 5.471833 5.749616 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556736 3.846055 4.094835 5.575694 4.996022 36 H 3.357626 3.005542 5.346651 4.139239 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802245 7.096309 4.396610 5.369697 43 H 7.580032 8.340404 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537627 45 H 9.253815 9.553524 2.745284 10.622325 10.893369 46 H 7.362243 6.631085 2.669138 8.618318 7.990149 47 H 11.258333 11.187211 4.656184 12.625503 12.564444 48 H 9.784755 8.841061 4.629541 11.014229 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810691 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934561 0.000000 26 C 8.856274 3.028205 11.109427 1.403498 9.054016 27 C 7.969874 3.776492 9.769568 1.403040 7.738149 28 C 9.891214 4.411627 12.214531 2.425657 9.875125 29 C 9.103104 4.958786 11.004298 2.426308 8.679164 30 C 10.008106 5.219717 12.172678 2.803570 9.708966 31 C 11.232505 6.624899 13.443411 4.232401 10.783101 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648765 3.870787 34 H 2.647583 4.610460 5.110172 6.051155 4.137416 35 H 6.406698 4.867426 5.732644 4.897981 6.524118 36 H 6.152939 5.780640 4.320490 6.397098 6.580596 37 H 7.008956 4.632462 5.935245 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624170 3.141221 39 H 4.690865 7.285080 3.373465 7.429855 4.283894 40 H 5.049441 8.513266 2.162546 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847408 5.545497 42 H 1.081154 6.944903 5.170807 8.200657 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471833 44 H 3.135867 8.483307 6.223466 8.496759 1.081442 45 H 9.012304 2.731843 11.352539 2.165178 9.437387 46 H 7.364596 4.040697 8.865434 2.146876 7.025946 47 H 10.744845 5.071702 13.204328 3.408799 10.789356 48 H 9.427034 5.900526 11.158070 3.409678 8.775915 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520688 8.393764 33 H 5.727773 4.960253 6.829750 6.197971 7.037620 34 H 7.077651 6.511628 8.297130 7.818491 8.630011 35 H 6.236085 4.686406 7.176636 5.873441 7.026261 36 H 7.691755 6.364650 8.751135 7.605356 8.718686 37 H 6.518108 5.549361 7.615837 6.801296 7.744495 38 H 6.947439 5.280449 7.802324 6.356119 7.549512 39 H 8.816792 7.033950 9.704065 8.110284 9.394674 40 H 11.152616 10.246972 12.390329 11.578500 12.591277 41 H 11.227045 9.502885 12.162335 10.583586 11.874606 42 H 9.177504 8.521167 10.292825 9.710287 10.540670 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614940 8.149950 10.323770 8.968860 10.031437 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354981 3.255476 0.000000 34 H 9.991105 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745711 0.000000 36 H 9.998108 2.498180 4.714950 4.529435 1.776223 37 H 9.053878 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446163 41 H 13.019939 5.800371 6.602956 6.118750 5.556933 42 H 11.811252 4.913818 3.583905 2.548084 6.842507 43 H 6.635637 5.145360 4.667423 5.392694 5.923643 44 H 11.008147 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841621 5.918614 7.088688 6.704751 46 H 4.597874 5.574041 4.486456 6.013982 3.823038 47 H 2.675310 8.954790 7.711390 9.131684 8.198068 48 H 2.675982 8.049683 6.697021 8.348039 6.086837 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815657 5.592482 6.666628 8.346203 9.352680 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005246 6.735942 7.466523 9.319499 11.188414 46 H 5.530261 4.930989 4.381836 6.019707 9.493501 47 H 9.738497 8.532571 8.828271 10.760037 13.291501 48 H 7.848836 7.210289 6.450137 8.087599 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484547 7.609230 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663853 9.210712 2.258236 10.081014 0.000000 46 H 8.486101 7.979959 4.793830 7.412964 4.297529 47 H 13.212373 11.098845 4.705961 11.244873 2.453101 48 H 10.529122 10.123509 6.345219 8.946770 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687323805 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 5.17D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1318. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3379 2956. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 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 0.000000560 -0.000002860 -0.000001932 2 9 0.000000378 -0.000002051 -0.000000432 3 9 -0.000000265 0.000001371 0.000000276 4 8 -0.000000259 0.000001360 0.000000593 5 7 0.000000127 -0.000000865 0.000002777 6 7 0.000000006 -0.000000248 -0.000001323 7 7 -0.000000199 0.000000403 0.000003488 8 7 0.000000044 -0.000000919 0.000004978 9 7 -0.000000393 0.000002042 -0.000000568 10 6 -0.000000020 0.000000099 0.000000147 11 6 0.000000124 -0.000000350 -0.000001455 12 6 0.000000193 -0.000001219 0.000001275 13 6 -0.000000078 0.000000429 0.000000193 14 6 -0.000000123 0.000000991 -0.000002541 15 6 0.000000300 -0.000000955 -0.000001589 16 6 0.000000160 -0.000000646 -0.000000064 17 6 -0.000000375 0.000001844 0.000000499 18 6 0.000000218 -0.000001138 -0.000001531 19 6 0.000000037 -0.000000373 -0.000000078 20 6 -0.000000383 0.000002192 0.000000561 21 6 0.000000165 -0.000001602 0.000003687 22 6 0.000000511 -0.000002590 -0.000001835 23 6 -0.000000195 0.000001076 0.000000224 24 6 0.000000139 -0.000000470 -0.000001301 25 6 -0.000000123 0.000000276 0.000004797 26 6 0.000000280 -0.000001274 -0.000001576 27 6 -0.000000184 0.000001003 -0.000000885 28 6 0.000000125 -0.000000638 -0.000001378 29 6 -0.000000280 0.000001661 -0.000000690 30 6 -0.000000142 0.000000836 -0.000000934 31 6 -0.000000188 0.000001536 -0.000000761 32 1 0.000000252 -0.000001209 -0.000001819 33 1 0.000000221 -0.000001327 0.000001314 34 1 0.000000372 -0.000002228 0.000000939 35 1 -0.000000288 0.000001854 -0.000002213 36 1 -0.000000202 0.000001437 -0.000002520 37 1 -0.000000027 0.000000639 -0.000003691 38 1 -0.000000301 0.000001415 0.000001676 39 1 -0.000000512 0.000002700 0.000000750 40 1 0.000000233 -0.000001238 -0.000000302 41 1 -0.000000618 0.000003296 0.000000812 42 1 0.000000406 -0.000002666 0.000003361 43 1 0.000000683 -0.000003498 -0.000002030 44 1 -0.000000350 0.000001153 0.000005657 45 1 0.000000485 -0.000002419 -0.000001961 46 1 -0.000000287 0.000001633 -0.000000667 47 1 0.000000277 -0.000001271 -0.000001601 48 1 -0.000000503 0.000002809 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000015 Search for a local minimum. Step number 123 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 123 DE= -3.59D-11 DEPred=-1.57D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.86838659D-13. 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=T Rises=F RFO-DIIS coefs: 0.63280 0.36720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A27 2.14868 0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 -0.00000 0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 0.00000 2.25387 A60 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 0.00000 2.10136 A71 2.07193 0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.055828D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717540 2.571035 2 9 0 -3.569023 -1.119697 1.742117 3 9 0 -7.011745 -1.113246 -1.426512 4 8 0 -0.871375 0.273067 -1.265550 5 7 0 -2.120332 2.042581 0.712817 6 7 0 1.547397 -1.021879 0.237516 7 7 0 -1.811953 2.737053 -0.404600 8 7 0 -3.473017 3.764847 0.721308 9 7 0 8.646054 0.961556 -1.665547 10 6 0 -1.558781 -0.215588 -0.141354 11 6 0 -0.888444 -1.567464 0.262998 12 6 0 -1.430077 0.804262 1.015051 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806241 -2.524837 -0.929119 15 6 0 0.476069 -1.387611 0.873745 16 6 0 -3.968786 -0.897418 0.469185 17 6 0 -3.518171 -0.259375 -1.770198 18 6 0 2.649624 -0.972638 1.061987 19 6 0 -5.304878 -1.123491 0.181522 20 6 0 -4.850656 -0.472852 -2.110420 21 6 0 -3.111916 2.667144 1.367506 22 6 0 2.402368 -1.318557 2.368226 23 6 0 -5.723343 -0.901797 -1.122335 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653396 3.757818 -0.355660 26 6 0 5.123525 -0.588470 1.258136 27 6 0 4.012539 -0.142326 -0.838911 28 6 0 6.332666 -0.196591 0.707986 29 6 0 5.216842 0.251275 -1.400584 30 6 0 6.386794 0.227270 -0.628475 31 6 0 7.632066 0.631921 -1.200413 32 1 0 -1.531291 -2.011219 1.029343 33 1 0 -0.370854 1.027311 1.166615 34 1 0 -1.849759 0.411552 1.941050 35 1 0 -0.150372 -2.115433 -1.698759 36 1 0 -1.797038 -2.688995 -1.360406 37 1 0 -0.407149 -3.490119 -0.606779 38 1 0 -1.063171 1.229315 -1.327840 39 1 0 -2.812914 0.067722 -2.525796 40 1 0 -5.990691 -1.460194 0.949699 41 1 0 -5.210850 -0.312621 -3.120347 42 1 0 -3.526579 2.297228 2.294927 43 1 0 3.085494 -1.356983 3.204657 44 1 0 -2.666592 4.519255 -1.123485 45 1 0 5.103901 -0.920177 2.290955 46 1 0 3.102748 -0.125578 -1.428286 47 1 0 7.237927 -0.218743 1.305243 48 1 0 5.258015 0.578645 -2.434077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128346 4.803027 7 N 5.937858 4.750811 6.550339 2.774373 1.351300 8 N 7.162861 4.990996 6.397775 4.786301 2.189984 9 N 9.353281 12.851143 15.796474 9.550678 11.078822 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653844 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965185 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143441 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137370 5.196569 6.605743 25 C 7.079822 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722203 12.439754 6.561254 7.726141 27 C 4.975674 8.068273 11.082544 4.920079 6.692816 28 C 6.079267 9.998249 13.545096 7.484225 8.744546 29 C 6.293515 9.431201 12.304508 6.089753 7.842790 30 C 6.767551 10.322418 13.489058 7.286219 8.801456 31 C 8.192396 11.712858 14.749167 8.511258 10.037912 32 H 2.768475 2.335639 6.072310 3.304540 4.108582 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939520 2.532281 5.194759 36 H 4.783736 3.902342 5.447983 3.104780 5.175962 37 H 3.818123 4.597136 7.066978 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461615 6.134071 4.881018 2.132005 43 H 2.447238 6.817472 11.111317 6.188427 6.698278 44 H 8.013480 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692563 12.674609 7.055245 7.966053 46 H 4.905847 7.453339 10.162601 3.997381 6.046967 47 H 6.778647 10.853237 14.536704 8.521246 9.645806 48 H 7.116989 9.911689 12.426773 6.247260 8.153899 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682335 12.665994 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427787 1.547233 13 C 4.673094 3.425792 4.413725 11.829574 1.535099 14 C 3.026471 5.382756 7.028210 10.101640 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928536 2.577940 17 C 5.502028 3.708721 4.733287 12.225792 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226299 3.868046 20 C 6.837348 4.737830 5.279647 13.580008 3.844457 21 C 6.049378 2.198897 1.323978 12.262067 3.605417 22 C 2.314934 6.472792 7.941882 7.775208 4.817181 23 C 7.397789 5.390300 5.499141 14.499887 4.333218 24 C 2.453921 6.697907 8.592398 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713772 4.126992 26 C 3.744088 7.869221 9.650911 4.833085 6.837457 27 C 2.830058 6.511847 8.586841 4.834392 5.615297 28 C 4.878651 8.728054 10.575660 3.510943 7.937044 29 C 4.215343 7.521637 9.610477 3.512008 6.907437 30 C 5.072482 8.577213 10.561830 2.592093 7.972802 31 C 6.467294 9.708470 11.697483 1.163263 9.290401 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956703 2.732892 4.161228 9.451459 2.160266 34 H 4.061701 3.303249 3.920119 11.111801 2.194169 35 H 2.797756 5.289831 7.174566 9.319123 2.831702 36 H 4.064219 5.509608 6.985307 11.066969 2.767778 37 H 3.259646 6.386863 7.987359 10.143908 3.502204 38 H 3.785933 1.919979 4.054046 9.718785 1.934198 39 H 5.275930 3.553410 4.964691 11.525923 2.708999 40 H 7.584333 6.075596 5.804473 15.064484 4.730885 41 H 7.579723 5.313030 5.865503 13.991203 4.713961 42 H 6.402706 3.228132 2.152452 12.870212 4.015213 43 H 3.358863 7.332998 8.684138 7.746892 5.836769 44 H 7.093250 2.103200 2.150051 11.871268 4.960903 45 H 4.108001 8.274683 9.898322 5.633974 7.127686 46 H 2.448953 5.779003 7.937056 5.653882 4.836750 47 H 5.845272 9.672674 11.442653 3.493067 8.914860 48 H 4.844355 7.665635 9.815257 3.495148 7.235752 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570819 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704363 8.343393 6.610273 4.731303 27 C 5.221575 5.827115 7.066215 5.376349 4.121958 28 C 7.363541 7.833018 9.447714 7.685364 5.978773 29 C 6.584058 7.093843 8.336225 6.648804 5.507580 30 C 7.546183 8.008594 9.450228 7.707414 6.308817 31 C 8.920648 9.330617 10.749540 9.013531 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623077 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359229 6.877099 8.609985 6.919074 4.862490 46 H 4.568270 5.232686 6.222540 4.613654 3.713694 47 H 8.303206 8.732986 10.430750 8.661355 6.875694 48 H 7.046911 7.528477 8.586655 6.976510 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821782 4.537021 4.997876 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174084 25 C 4.907325 4.345870 7.246307 5.580869 5.079931 26 C 9.131703 9.162860 2.511223 10.497472 10.528287 27 C 8.122981 7.588977 2.482009 9.424342 8.960034 28 C 10.328025 10.157968 3.780524 11.686263 11.536309 29 C 9.444114 8.757729 3.762024 10.728449 10.118436 30 C 10.474150 9.982419 4.273626 11.797282 11.356348 31 C 11.819738 11.200305 5.702437 13.128432 12.564513 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624091 5.471833 5.749615 34 H 2.893106 4.123966 4.788860 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575692 4.996020 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297249 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802242 7.096313 4.396606 5.369694 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896808 7.949801 6.364290 5.537627 45 H 9.253811 9.553520 2.745285 10.622322 10.893366 46 H 7.362251 6.631091 2.669138 8.618323 7.990153 47 H 11.258331 11.187208 4.656184 12.625501 12.564441 48 H 9.784762 8.841066 4.629541 11.014234 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810697 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934566 0.000000 26 C 8.856267 3.028204 11.109426 1.403498 9.054008 27 C 7.969897 3.776493 9.769571 1.403040 7.738174 28 C 9.891212 4.411627 12.214530 2.425657 9.875120 29 C 9.103128 4.958787 11.004301 2.426308 8.679190 30 C 10.008118 5.219718 12.172679 2.803571 9.708977 31 C 11.232519 6.624900 13.443412 4.232401 10.783115 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825928 6.132690 4.648770 3.870787 34 H 2.647582 4.610459 5.110172 6.051160 4.137416 35 H 6.406697 4.867428 5.732642 4.897980 6.524118 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008956 4.632463 5.935245 5.357779 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141222 39 H 4.690863 7.285079 3.373465 7.429854 4.283893 40 H 5.049439 8.513267 2.162547 9.985747 6.330020 41 H 5.781466 9.439143 2.145188 9.847407 5.545497 42 H 1.081154 6.944903 5.170804 8.200664 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483304 6.223466 8.496764 1.081442 45 H 9.012285 2.731842 11.352537 2.165178 9.437366 46 H 7.364632 4.040698 8.865439 2.146876 7.025986 47 H 10.744835 5.071702 13.204326 3.408799 10.789343 48 H 9.427068 5.900527 11.158074 3.409678 8.775955 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520686 8.393764 33 H 5.727767 4.960274 6.829748 6.197990 7.037629 34 H 7.077647 6.511643 8.297129 7.818506 8.630018 35 H 6.236091 4.686396 7.176639 5.873431 7.026258 36 H 7.691759 6.364641 8.751138 7.605348 8.718683 37 H 6.518115 5.549345 7.615841 6.801281 7.744489 38 H 6.947433 5.280462 7.802320 6.356132 7.549516 39 H 8.816790 7.033953 9.704062 8.110288 9.394675 40 H 11.152615 10.246976 12.390329 11.578504 12.591279 41 H 11.227044 9.502886 12.162333 10.583587 11.874606 42 H 9.177498 8.521189 10.292824 9.710310 10.540682 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614930 8.149976 10.323765 8.968888 10.031449 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354991 3.255476 0.000000 34 H 9.991113 2.608150 1.779345 0.000000 35 H 8.268170 3.059467 4.258617 4.745711 0.000000 36 H 9.998104 2.498180 4.714951 4.529434 1.776223 37 H 9.053871 2.475426 4.853186 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313185 4.529720 4.582422 3.541085 40 H 13.949174 4.494021 6.149578 4.651186 6.446162 41 H 13.019938 5.800372 6.602956 6.118750 5.556931 42 H 11.811266 4.913817 3.583906 2.548084 6.842505 43 H 6.635638 5.145359 4.667421 5.392693 5.923644 44 H 11.008162 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841624 5.918597 7.088675 6.704762 46 H 4.597874 5.574039 4.486488 6.014005 3.823018 47 H 2.675311 8.954791 7.711382 9.131679 8.198074 48 H 2.675982 8.049681 6.697048 8.348060 6.086822 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509241 5.359047 4.690385 43 H 6.815657 5.592483 6.666626 8.346202 9.352680 44 H 7.264373 8.337994 3.665573 4.669479 7.148535 45 H 8.005256 6.735959 7.466511 9.319495 11.188412 46 H 5.530246 4.930962 4.381862 6.019713 9.493506 47 H 9.738502 8.532580 8.828264 10.760034 13.291500 48 H 7.848823 7.210266 6.450158 8.087605 11.922257 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814442 4.166836 9.292443 0.000000 45 H 11.663850 9.210695 2.258234 10.080991 0.000000 46 H 8.486105 7.979993 4.793832 7.413006 4.297529 47 H 13.212370 11.098837 4.705960 11.244858 2.453101 48 H 10.529125 10.123542 6.345221 8.946813 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686009481 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3115 382. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 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 0.000000576 -0.000002857 -0.000001971 2 9 0.000000383 -0.000002045 -0.000000434 3 9 -0.000000263 0.000001372 0.000000274 4 8 -0.000000269 0.000001367 0.000000572 5 7 0.000000050 -0.000000845 0.000002783 6 7 0.000000135 -0.000000243 -0.000001359 7 7 -0.000000131 0.000000349 0.000003522 8 7 0.000000038 -0.000000904 0.000005000 9 7 -0.000000376 0.000002051 -0.000000562 10 6 -0.000000039 0.000000091 0.000000185 11 6 0.000000076 -0.000000331 -0.000001475 12 6 0.000000165 -0.000001163 0.000001279 13 6 -0.000000091 0.000000410 0.000000214 14 6 -0.000000117 0.000000987 -0.000002537 15 6 0.000000159 -0.000001004 -0.000001500 16 6 0.000000115 -0.000000652 -0.000000116 17 6 -0.000000322 0.000001847 0.000000545 18 6 0.000000269 -0.000001126 -0.000001493 19 6 0.000000092 -0.000000360 -0.000000072 20 6 -0.000000423 0.000002188 0.000000538 21 6 0.000000254 -0.000001661 0.000003692 22 6 0.000000526 -0.000002578 -0.000001874 23 6 -0.000000200 0.000001063 0.000000275 24 6 0.000000116 -0.000000468 -0.000001330 25 6 -0.000000169 0.000000292 0.000004767 26 6 0.000000206 -0.000001299 -0.000001599 27 6 -0.000000176 0.000000998 -0.000000811 28 6 0.000000149 -0.000000684 -0.000001280 29 6 -0.000000403 0.000001674 -0.000000738 30 6 -0.000000194 0.000000828 -0.000000905 31 6 -0.000000076 0.000001565 -0.000000839 32 1 0.000000266 -0.000001206 -0.000001824 33 1 0.000000206 -0.000001326 0.000001313 34 1 0.000000389 -0.000002226 0.000000925 35 1 -0.000000282 0.000001856 -0.000002220 36 1 -0.000000199 0.000001438 -0.000002520 37 1 -0.000000026 0.000000636 -0.000003688 38 1 -0.000000287 0.000001422 0.000001665 39 1 -0.000000509 0.000002702 0.000000732 40 1 0.000000231 -0.000001234 -0.000000319 41 1 -0.000000620 0.000003298 0.000000794 42 1 0.000000401 -0.000002659 0.000003356 43 1 0.000000675 -0.000003495 -0.000002037 44 1 -0.000000345 0.000001154 0.000005641 45 1 0.000000498 -0.000002436 -0.000001964 46 1 -0.000000269 0.000001660 -0.000000666 47 1 0.000000300 -0.000001286 -0.000001608 48 1 -0.000000488 0.000002839 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000024 Search for a local minimum. Step number 124 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 124 DE= -1.36D-11 DEPred=-4.06D-12 R= 3.36D+00 Trust test= 3.36D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.42862333D-13. 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=T Rises=F RFO-DIIS coefs: 0.45826 0.54174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.741501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717547 2.571035 2 9 0 -3.569021 -1.119692 1.742120 3 9 0 -7.011747 -1.113244 -1.426505 4 8 0 -0.871375 0.273061 -1.265554 5 7 0 -2.120327 2.042581 0.712811 6 7 0 1.547396 -1.021881 0.237517 7 7 0 -1.811949 2.737049 -0.404609 8 7 0 -3.473007 3.764851 0.721301 9 7 0 8.646049 0.961571 -1.665540 10 6 0 -1.558781 -0.215590 -0.141356 11 6 0 -0.888445 -1.567467 0.262998 12 6 0 -1.430073 0.804262 1.015047 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806243 -2.524842 -0.929117 15 6 0 0.476068 -1.387615 0.873745 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518173 -0.259379 -1.770197 18 6 0 2.649623 -0.972641 1.061988 19 6 0 -5.304879 -1.123487 0.181527 20 6 0 -4.850659 -0.472855 -2.110418 21 6 0 -3.111907 2.667149 1.367500 22 6 0 2.402367 -1.318564 2.368226 23 6 0 -5.723345 -0.901796 -1.122329 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653389 3.757816 -0.355670 26 6 0 5.123525 -0.588483 1.258134 27 6 0 4.012534 -0.142310 -0.838905 28 6 0 6.332666 -0.196600 0.707984 29 6 0 5.216836 0.251295 -1.400576 30 6 0 6.386791 0.227277 -0.628471 31 6 0 7.632062 0.631933 -1.200408 32 1 0 -1.531293 -2.011220 1.029344 33 1 0 -0.370850 1.027309 1.166608 34 1 0 -1.849755 0.411554 1.941046 35 1 0 -0.150373 -2.115440 -1.698757 36 1 0 -1.797040 -2.688999 -1.360404 37 1 0 -0.407153 -3.490124 -0.606775 38 1 0 -1.063171 1.229309 -1.327847 39 1 0 -2.812916 0.067714 -2.525797 40 1 0 -5.990691 -1.460188 0.949706 41 1 0 -5.210854 -0.312626 -3.120344 42 1 0 -3.526568 2.297237 2.294924 43 1 0 3.085494 -1.356990 3.204657 44 1 0 -2.666585 4.519251 -1.123497 45 1 0 5.103904 -0.920204 2.290948 46 1 0 3.102742 -0.125552 -1.428277 47 1 0 7.237929 -0.218762 1.305239 48 1 0 5.258008 0.578678 -2.434066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128346 4.803022 7 N 5.937863 4.750811 6.550338 2.774373 1.351300 8 N 7.162865 4.990998 6.397778 4.786302 2.189984 9 N 9.353281 12.851139 15.796474 9.550676 11.078808 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024905 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977697 4.400756 5.653841 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107912 4.205309 1.342362 22 C 1.712523 6.007415 10.152226 5.143444 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196568 6.605736 25 C 7.079827 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722201 12.439755 6.561256 7.726142 27 C 4.975674 8.068268 11.082543 4.920074 6.692799 28 C 6.079266 9.998247 13.545097 7.484226 8.744543 29 C 6.293515 9.431195 12.304507 6.089747 7.842772 30 C 6.767551 10.322414 13.489058 7.286216 8.801444 31 C 8.192396 11.712853 14.749167 8.511256 10.037899 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939523 2.532281 5.194759 36 H 4.783734 3.902345 5.447985 3.104778 5.175962 37 H 3.818119 4.597137 7.066979 3.848513 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461618 6.134075 4.881019 2.132005 43 H 2.447239 6.817470 11.111316 6.188430 6.698280 44 H 8.013485 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692563 12.674610 7.055250 7.966061 46 H 4.905846 7.453332 10.162600 3.997371 6.046942 47 H 6.778647 10.853235 14.536705 8.521249 9.645807 48 H 7.116989 9.911682 12.426772 6.247252 8.153875 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682322 12.665975 0.000000 10 C 3.231405 2.975143 4.500262 10.384961 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427777 1.547233 13 C 4.673093 3.425791 4.413727 11.829571 1.535099 14 C 3.026473 5.382755 7.028211 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502028 3.708721 4.733290 12.225791 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226297 3.868046 20 C 6.837348 4.737829 5.279651 13.580008 3.844457 21 C 6.049373 2.198897 1.323978 12.262050 3.605418 22 C 2.314934 6.472794 7.941882 7.775207 4.817182 23 C 7.397788 5.390300 5.499144 14.499886 4.333218 24 C 2.453921 6.697902 8.592390 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713755 4.126992 26 C 3.744088 7.869223 9.650911 4.833086 6.837458 27 C 2.830059 6.511829 8.586820 4.834392 5.615291 28 C 4.878651 8.728053 10.575656 3.510944 7.937044 29 C 4.215343 7.521618 9.610454 3.512008 6.907431 30 C 5.072482 8.577203 10.561815 2.592093 7.972799 31 C 6.467294 9.708458 11.697466 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956697 2.732893 4.161228 9.451447 2.160266 34 H 4.061697 3.303249 3.920119 11.111791 2.194169 35 H 2.797757 5.289830 7.174567 9.319128 2.831703 36 H 4.064220 5.509606 6.985309 11.066973 2.767778 37 H 3.259649 6.386862 7.987360 10.143916 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934198 39 H 5.275930 3.553409 4.964694 11.525923 2.708999 40 H 7.584332 6.075595 5.804475 15.064482 4.730885 41 H 7.579723 5.313030 5.865507 13.991204 4.713961 42 H 6.402701 3.228132 2.152452 12.870194 4.015215 43 H 3.358864 7.333001 8.684138 7.746891 5.836770 44 H 7.093246 2.103200 2.150051 11.871251 4.960903 45 H 4.108000 8.274693 9.898330 5.633974 7.127689 46 H 2.448954 5.778976 7.937027 5.653883 4.836741 47 H 5.845271 9.672677 11.442653 3.493067 8.914861 48 H 4.844356 7.665608 9.815226 3.495149 7.235744 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570814 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704363 8.343393 6.610272 4.731302 27 C 5.221576 5.827101 7.066212 5.376356 4.121959 28 C 7.363541 7.833015 9.447714 7.685364 5.978773 29 C 6.584059 7.093829 8.336221 6.648811 5.507581 30 C 7.546184 8.008585 9.450226 7.707418 6.308817 31 C 8.920648 9.330607 10.749538 9.013535 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623075 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359228 6.877105 8.609987 6.919069 4.862489 46 H 4.568272 5.232667 6.222534 4.613666 3.713694 47 H 8.303206 8.732987 10.430751 8.661353 6.875694 48 H 7.046912 7.528459 8.586650 6.976521 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821777 4.537023 4.997879 22 C 6.661479 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174085 25 C 4.907325 4.345871 7.246304 5.580869 5.079932 26 C 9.131703 9.162862 2.511223 10.497472 10.528288 27 C 8.122977 7.588975 2.482009 9.424339 8.960033 28 C 10.328024 10.157969 3.780524 11.686262 11.536310 29 C 9.444110 8.757727 3.762024 10.728447 10.118435 30 C 10.474148 9.982419 4.273626 11.797280 11.356348 31 C 11.819735 11.200305 5.702437 13.128430 12.564513 32 H 2.737829 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556737 3.846055 4.094836 5.575695 4.996022 36 H 3.357627 3.005541 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802246 7.096307 4.396611 5.369698 43 H 7.580031 8.340404 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537628 45 H 9.253812 9.553522 2.745284 10.622323 10.893368 46 H 7.362245 6.631088 2.669138 8.618320 7.990151 47 H 11.258331 11.187210 4.656184 12.625501 12.564443 48 H 9.784756 8.841063 4.629541 11.014230 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810689 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934560 0.000000 26 C 8.856266 3.028204 11.109427 1.403498 9.054009 27 C 7.969878 3.776493 9.769569 1.403040 7.738155 28 C 9.891207 4.411627 12.214530 2.425657 9.875118 29 C 9.103107 4.958786 11.004299 2.426308 8.679169 30 C 10.008104 5.219717 12.172678 2.803571 9.708964 31 C 11.232503 6.624899 13.443412 4.232401 10.783100 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825929 6.132690 4.648763 3.870787 34 H 2.647583 4.610459 5.110172 6.051154 4.137416 35 H 6.406698 4.867427 5.732645 4.897982 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580597 37 H 7.008957 4.632462 5.935246 5.357783 7.592185 38 H 3.678261 5.671204 5.128457 5.624170 3.141222 39 H 4.690866 7.285081 3.373465 7.429855 4.283894 40 H 5.049442 8.513265 2.162547 9.985745 6.330021 41 H 5.781469 9.439144 2.145188 9.847408 5.545498 42 H 1.081154 6.944902 5.170808 8.200655 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471833 44 H 3.135867 8.483307 6.223466 8.496758 1.081442 45 H 9.012292 2.731843 11.352538 2.165178 9.437376 46 H 7.364606 4.040698 8.865437 2.146876 7.025958 47 H 10.744835 5.071702 13.204327 3.408799 10.789345 48 H 9.427041 5.900526 11.158072 3.409678 8.775925 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520687 8.393764 33 H 5.727767 4.960257 6.829745 6.197973 7.037618 34 H 7.077646 6.511630 8.297126 7.818493 8.630010 35 H 6.236088 4.686404 7.176638 5.873439 7.026262 36 H 7.691758 6.364648 8.751137 7.605354 8.718687 37 H 6.518113 5.549357 7.615841 6.801293 7.744496 38 H 6.947436 5.280453 7.802321 6.356122 7.549512 39 H 8.816792 7.033952 9.704064 8.110286 9.394675 40 H 11.152614 10.246973 12.390327 11.578501 12.591277 41 H 11.227045 9.502886 12.162335 10.583587 11.874607 42 H 9.177496 8.521170 10.292818 9.710289 10.540667 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614933 8.149956 10.323764 8.968866 10.031436 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354980 3.255476 0.000000 34 H 9.991104 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745711 0.000000 36 H 9.998108 2.498180 4.714950 4.529435 1.776223 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596617 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541087 40 H 13.949171 4.494020 6.149578 4.651186 6.446164 41 H 13.019940 5.800371 6.602956 6.118750 5.556934 42 H 11.811249 4.913819 3.583905 2.548084 6.842507 43 H 6.635638 5.145359 4.667423 5.392693 5.923643 44 H 11.008147 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841622 5.918604 7.088680 6.704756 46 H 4.597875 5.574040 4.486464 6.013988 3.823032 47 H 2.675311 8.954790 7.711383 9.131678 8.198072 48 H 2.675983 8.049682 6.697026 8.348043 6.086833 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359050 4.690389 43 H 6.815656 5.592482 6.666629 8.346204 9.352679 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005251 6.735951 7.466518 9.319498 11.188412 46 H 5.530256 4.930981 4.381844 6.019710 9.493502 47 H 9.738501 8.532577 8.828267 10.760036 13.291499 48 H 7.848832 7.210283 6.450143 8.087602 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609228 0.000000 44 H 5.814442 4.166836 9.292446 0.000000 45 H 11.663853 9.210700 2.258235 10.081002 0.000000 46 H 8.486104 7.979968 4.793831 7.412976 4.297529 47 H 13.212372 11.098835 4.705961 11.244862 2.453101 48 H 10.529124 10.123516 6.345220 8.946781 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687271336 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2586. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2812 2586. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.89D-09 -V/T= 2.0073 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 0.000000559 -0.000002858 -0.000001939 2 9 0.000000386 -0.000002057 -0.000000399 3 9 -0.000000247 0.000001373 0.000000277 4 8 -0.000000255 0.000001350 0.000000576 5 7 0.000000098 -0.000000883 0.000002816 6 7 0.000000066 -0.000000259 -0.000001331 7 7 -0.000000148 0.000000392 0.000003481 8 7 0.000000056 -0.000000940 0.000004975 9 7 -0.000000364 0.000002047 -0.000000580 10 6 -0.000000017 0.000000093 0.000000178 11 6 0.000000101 -0.000000348 -0.000001458 12 6 0.000000201 -0.000001210 0.000001279 13 6 -0.000000072 0.000000424 0.000000210 14 6 -0.000000120 0.000000995 -0.000002533 15 6 0.000000218 -0.000000964 -0.000001568 16 6 0.000000114 -0.000000642 -0.000000129 17 6 -0.000000355 0.000001846 0.000000511 18 6 0.000000254 -0.000001124 -0.000001530 19 6 0.000000047 -0.000000368 -0.000000100 20 6 -0.000000409 0.000002188 0.000000556 21 6 0.000000179 -0.000001594 0.000003667 22 6 0.000000506 -0.000002584 -0.000001849 23 6 -0.000000200 0.000001062 0.000000276 24 6 0.000000104 -0.000000470 -0.000001334 25 6 -0.000000178 0.000000313 0.000004811 26 6 0.000000285 -0.000001275 -0.000001599 27 6 -0.000000155 0.000001015 -0.000000864 28 6 0.000000160 -0.000000627 -0.000001435 29 6 -0.000000264 0.000001667 -0.000000655 30 6 -0.000000146 0.000000832 -0.000000920 31 6 -0.000000271 0.000001510 -0.000000728 32 1 0.000000265 -0.000001207 -0.000001824 33 1 0.000000209 -0.000001327 0.000001312 34 1 0.000000381 -0.000002220 0.000000925 35 1 -0.000000285 0.000001854 -0.000002219 36 1 -0.000000202 0.000001435 -0.000002522 37 1 -0.000000026 0.000000636 -0.000003692 38 1 -0.000000304 0.000001422 0.000001679 39 1 -0.000000507 0.000002706 0.000000740 40 1 0.000000240 -0.000001236 -0.000000313 41 1 -0.000000619 0.000003299 0.000000801 42 1 0.000000408 -0.000002664 0.000003352 43 1 0.000000690 -0.000003497 -0.000002021 44 1 -0.000000345 0.000001150 0.000005651 45 1 0.000000487 -0.000002429 -0.000001938 46 1 -0.000000284 0.000001638 -0.000000669 47 1 0.000000263 -0.000001276 -0.000001606 48 1 -0.000000503 0.000002809 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000008 Search for a local minimum. Step number 125 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 125 DE= 6.78D-11 DEPred=-3.74D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.22275852D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80053 0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11273 0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00000 -0.00000 -0.98393 D11 1.10237 -0.00000 0.00000 -0.00000 -0.00000 1.10237 D12 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D13 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12291 D14 -2.07396 -0.00000 0.00000 -0.00000 -0.00000 -2.07397 D15 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D16 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D18 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D19 0.03452 -0.00000 0.00000 0.00000 0.00000 0.03452 D20 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 -0.00000 0.00000 -0.00000 -0.00000 -3.11951 D22 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D23 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D24 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00000 -0.00000 -0.91888 D31 1.25047 -0.00000 0.00000 -0.00000 -0.00000 1.25047 D32 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00000 -0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 -0.00000 -0.00000 1.22853 D36 1.17730 -0.00000 0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 -0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 -0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 -0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13126 -0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09629 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00893 -0.00000 0.00000 -0.00000 -0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00000 -0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 -0.00000 -0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 0.00000 0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 0.00000 0.00000 -0.00000 -0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06248 -0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 -0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93420 -0.00000 0.00000 -0.00000 -0.00000 1.93419 D64 -1.23864 -0.00000 0.00000 -0.00000 -0.00000 -1.23864 D65 -2.16755 -0.00000 0.00000 -0.00000 -0.00000 -2.16756 D66 0.94280 -0.00000 0.00000 -0.00000 -0.00000 0.94280 D67 -0.10384 -0.00000 0.00000 -0.00000 -0.00000 -0.10384 D68 3.00651 -0.00000 0.00000 -0.00000 -0.00000 3.00651 D69 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D72 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00000 -0.00000 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D89 -3.05955 -0.00000 0.00000 -0.00002 -0.00002 -3.05957 D90 0.08260 -0.00000 0.00000 -0.00002 -0.00002 0.08258 D91 0.08558 -0.00000 0.00000 -0.00002 -0.00002 0.08556 D92 -3.05545 -0.00000 0.00000 -0.00002 -0.00002 -3.05547 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 -0.00000 -0.00000 -3.13159 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.195937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717542 2.571034 2 9 0 -3.569023 -1.119699 1.742116 3 9 0 -7.011745 -1.113243 -1.426513 4 8 0 -0.871375 0.273069 -1.265549 5 7 0 -2.120332 2.042580 0.712820 6 7 0 1.547397 -1.021879 0.237515 7 7 0 -1.811953 2.737053 -0.404596 8 7 0 -3.473018 3.764846 0.721314 9 7 0 8.646054 0.961554 -1.665548 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567464 0.262996 12 6 0 -1.430077 0.804261 1.015052 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524836 -0.929121 15 6 0 0.476069 -1.387612 0.873744 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518171 -0.259372 -1.770198 18 6 0 2.649624 -0.972639 1.061987 19 6 0 -5.304878 -1.123490 0.181521 20 6 0 -4.850656 -0.472849 -2.110421 21 6 0 -3.111916 2.667142 1.367509 22 6 0 2.402367 -1.318559 2.368225 23 6 0 -5.723343 -0.901795 -1.122336 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653397 3.757818 -0.355655 26 6 0 5.123522 -0.588457 1.258140 27 6 0 4.012541 -0.142339 -0.838916 28 6 0 6.332664 -0.196579 0.707989 29 6 0 5.216844 0.251262 -1.400588 30 6 0 6.386795 0.227269 -0.628475 31 6 0 7.632066 0.631920 -1.200414 32 1 0 -1.531291 -2.011220 1.029341 33 1 0 -0.370854 1.027309 1.166616 34 1 0 -1.849758 0.411549 1.941051 35 1 0 -0.150371 -2.115431 -1.698761 36 1 0 -1.797038 -2.688993 -1.360409 37 1 0 -0.407149 -3.490118 -0.606783 38 1 0 -1.063172 1.229317 -1.327839 39 1 0 -2.812913 0.067725 -2.525795 40 1 0 -5.990692 -1.460195 0.949698 41 1 0 -5.210850 -0.312617 -3.120347 42 1 0 -3.526579 2.297225 2.294930 43 1 0 3.085494 -1.356987 3.204656 44 1 0 -2.666593 4.519256 -1.123479 45 1 0 5.103897 -0.920152 2.290962 46 1 0 3.102753 -0.125600 -1.428294 47 1 0 7.237923 -0.218720 1.305250 48 1 0 5.258020 0.578621 -2.434085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081991 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128346 4.803026 7 N 5.937857 4.750811 6.550338 2.774374 1.351300 8 N 7.162860 4.990995 6.397773 4.786302 2.189985 9 N 9.353281 12.851144 15.796474 9.550679 11.078823 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653843 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965184 3.832681 6.107908 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143441 5.873026 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137370 5.196568 6.605742 25 C 7.079821 5.387874 6.623381 4.018332 2.089938 26 C 4.704442 8.722201 12.439753 6.561252 7.726134 27 C 4.975674 8.068276 11.082545 4.920082 6.692824 28 C 6.079267 9.998248 13.545095 7.484223 8.744541 29 C 6.293515 9.431203 12.304509 6.089755 7.842798 30 C 6.767552 10.322419 13.489058 7.286219 8.801456 31 C 8.192396 11.712859 14.749167 8.511259 10.037913 32 H 2.768475 2.335639 6.072311 3.304540 4.108582 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349141 3.355398 2.059616 35 H 4.381665 4.951595 6.939520 2.532281 5.194759 36 H 4.783736 3.902342 5.447983 3.104780 5.175962 37 H 3.818124 4.597136 7.066978 3.848513 5.940294 38 H 5.212530 4.606711 6.393969 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871821 3.461614 6.134070 4.881018 2.132005 43 H 2.447238 6.817472 11.111317 6.188427 6.698278 44 H 8.013479 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692560 12.674608 7.055241 7.966040 46 H 4.905847 7.453343 10.162603 3.997388 6.046982 47 H 6.778647 10.853235 14.536703 8.521243 9.645797 48 H 7.116990 9.911692 12.426775 6.247265 8.153911 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682337 12.665996 0.000000 10 C 3.231407 2.975144 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427788 1.547233 13 C 4.673094 3.425792 4.413724 11.829574 1.535099 14 C 3.026472 5.382756 7.028210 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695323 12.928536 2.577940 17 C 5.502027 3.708721 4.733286 12.225791 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442052 19 C 6.853258 5.239070 5.248135 14.226299 3.868046 20 C 6.837348 4.737829 5.279647 13.580008 3.844457 21 C 6.049378 2.198897 1.323978 12.262069 3.605417 22 C 2.314934 6.472791 7.941881 7.775208 4.817181 23 C 7.397789 5.390300 5.499140 14.499887 4.333218 24 C 2.453921 6.697907 8.592398 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713774 4.126992 26 C 3.744089 7.869214 9.650903 4.833086 6.837455 27 C 2.830058 6.511856 8.586851 4.834392 5.615299 28 C 4.878651 8.728048 10.575654 3.510944 7.937042 29 C 4.215342 7.521646 9.610486 3.512008 6.907439 30 C 5.072482 8.577214 10.561832 2.592093 7.972803 31 C 6.467294 9.708471 11.697485 1.163263 9.290401 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956702 2.732892 4.161229 9.451460 2.160266 34 H 4.061701 3.303249 3.920119 11.111801 2.194169 35 H 2.797756 5.289832 7.174566 9.319123 2.831703 36 H 4.064219 5.509608 6.985307 11.066968 2.767778 37 H 3.259646 6.386863 7.987359 10.143907 3.502204 38 H 3.785933 1.919979 4.054047 9.718787 1.934198 39 H 5.275929 3.553410 4.964691 11.525923 2.708999 40 H 7.584333 6.075595 5.804471 15.064485 4.730885 41 H 7.579723 5.313030 5.865503 13.991202 4.713961 42 H 6.402706 3.228132 2.152452 12.870214 4.015213 43 H 3.358863 7.332998 8.684137 7.746892 5.836768 44 H 7.093250 2.103200 2.150051 11.871270 4.960903 45 H 4.108002 8.274670 9.898307 5.633974 7.127682 46 H 2.448952 5.779020 7.937074 5.653882 4.836756 47 H 5.845272 9.672664 11.442641 3.493067 8.914857 48 H 4.844354 7.665649 9.815274 3.495149 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821707 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570819 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704358 8.343391 6.610277 4.731303 27 C 5.221575 5.827121 7.066217 5.376345 4.121958 28 C 7.363541 7.833014 9.447712 7.685367 5.978773 29 C 6.584058 7.093848 8.336226 6.648800 5.507580 30 C 7.546183 8.008594 9.450228 7.707413 6.308817 31 C 8.920648 9.330618 10.749540 9.013530 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149369 5.092273 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490940 4.461332 5.036471 7.288204 6.982572 45 H 6.359230 6.877089 8.609982 6.919081 4.862491 46 H 4.568269 5.232698 6.222544 4.613646 3.713693 47 H 8.303207 8.732979 10.430748 8.661360 6.875694 48 H 7.046910 7.528486 8.586658 6.976504 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309842 6.821781 4.537020 4.997876 22 C 6.661480 7.300766 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174084 25 C 4.907324 4.345870 7.246307 5.580868 5.079931 26 C 9.131702 9.162859 2.511223 10.497471 10.528286 27 C 8.122983 7.588979 2.482009 9.424344 8.960035 28 C 10.328024 10.157967 3.780524 11.686262 11.536308 29 C 9.444116 8.757730 3.762024 10.728451 10.118437 30 C 10.474151 9.982419 4.273626 11.797282 11.356347 31 C 11.819738 11.200305 5.702437 13.128433 12.564513 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624090 5.471833 5.749615 34 H 2.893107 4.123967 4.788859 4.170150 5.118786 35 H 4.556735 3.846054 4.094835 5.575692 4.996020 36 H 3.357624 3.005542 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802242 7.096312 4.396605 5.369694 43 H 7.580032 8.340403 2.220076 8.921447 9.592404 44 H 5.794190 4.896807 7.949801 6.364289 5.537626 45 H 9.253809 9.553518 2.745285 10.622321 10.893364 46 H 7.362254 6.631095 2.669138 8.618326 7.990156 47 H 11.258329 11.187206 4.656185 12.625500 12.564439 48 H 9.784764 8.841069 4.629541 11.014236 10.168367 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810697 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632438 7.934566 0.000000 26 C 8.856260 3.028204 11.109425 1.403498 9.054000 27 C 7.969905 3.776493 9.769572 1.403040 7.738184 28 C 9.891206 4.411627 12.214529 2.425657 9.875114 29 C 9.103137 4.958787 11.004302 2.426308 8.679200 30 C 10.008119 5.219718 12.172679 2.803571 9.708979 31 C 11.232521 6.624900 13.443412 4.232401 10.783117 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648770 3.870787 34 H 2.647582 4.610458 5.110173 6.051159 4.137416 35 H 6.406697 4.867428 5.732643 4.897980 6.524119 36 H 6.152937 5.780641 4.320489 6.397098 6.580597 37 H 7.008955 4.632464 5.935245 5.357779 7.592185 38 H 3.678260 5.671201 5.128456 5.624172 3.141222 39 H 4.690863 7.285079 3.373465 7.429854 4.283893 40 H 5.049438 8.513267 2.162547 9.985748 6.330019 41 H 5.781466 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944902 5.170803 8.200663 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483304 6.223465 8.496764 1.081442 45 H 9.012272 2.731842 11.352536 2.165179 9.437351 46 H 7.364648 4.040699 8.865441 2.146876 7.026005 47 H 10.744825 5.071702 13.204324 3.408799 10.789331 48 H 9.427082 5.900527 11.158075 3.409678 8.775972 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520685 8.393764 33 H 5.727761 4.960281 6.829742 6.197996 7.037629 34 H 7.077642 6.511648 8.297125 7.818511 8.630019 35 H 6.236094 4.686392 7.176642 5.873427 7.026258 36 H 7.691762 6.364638 8.751140 7.605344 8.718683 37 H 6.518121 5.549340 7.615845 6.801276 7.744489 38 H 6.947429 5.280468 7.802317 6.356138 7.549517 39 H 8.816788 7.033955 9.704061 8.110289 9.394674 40 H 11.152615 10.246977 12.390328 11.578505 12.591280 41 H 11.227042 9.502887 12.162332 10.583588 11.874606 42 H 9.177491 8.521197 10.292818 9.710318 10.540683 43 H 2.921151 4.322644 4.257229 5.323288 5.301070 44 H 9.614922 8.149986 10.323758 8.968899 10.031451 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354992 3.255476 0.000000 34 H 9.991114 2.608150 1.779345 0.000000 35 H 8.268169 3.059467 4.258617 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529434 1.776223 37 H 9.053871 2.475426 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313185 4.529720 4.582422 3.541085 40 H 13.949174 4.494021 6.149578 4.651187 6.446162 41 H 13.019938 5.800373 6.602955 6.118750 5.556932 42 H 11.811267 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667421 5.392693 5.923644 44 H 11.008164 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841625 5.918586 7.088666 6.704768 46 H 4.597874 5.574037 4.486502 6.014015 3.823009 47 H 2.675311 8.954792 7.711374 9.131672 8.198078 48 H 2.675983 8.049679 6.697058 8.348068 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417848 0.000000 40 H 4.943002 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774293 2.499650 4.300041 42 H 6.419905 7.186384 4.509242 5.359047 4.690384 43 H 6.815657 5.592483 6.666626 8.346202 9.352681 44 H 7.264373 8.337994 3.665573 4.669479 7.148533 45 H 8.005262 6.735969 7.466504 9.319493 11.188411 46 H 5.530239 4.930950 4.381874 6.019717 9.493509 47 H 9.738507 8.532587 8.828258 10.760031 13.291498 48 H 7.848817 7.210257 6.450167 8.087607 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663849 9.210681 2.258232 10.080976 0.000000 46 H 8.486107 7.980007 4.793833 7.413026 4.297529 47 H 13.212368 11.098827 4.705960 11.244847 2.453100 48 H 10.529126 10.123555 6.345222 8.946831 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685912851 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 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 0.000000623 -0.000002875 -0.000001979 2 9 0.000000382 -0.000002034 -0.000000482 3 9 -0.000000297 0.000001368 0.000000264 4 8 -0.000000294 0.000001416 0.000000578 5 7 0.000000070 -0.000000756 0.000002647 6 7 0.000000178 -0.000000267 -0.000001393 7 7 -0.000000197 0.000000295 0.000003671 8 7 -0.000000028 -0.000000773 0.000005003 9 7 -0.000000305 0.000002075 -0.000000593 10 6 -0.000000051 0.000000100 0.000000189 11 6 0.000000081 -0.000000327 -0.000001494 12 6 0.000000125 -0.000001090 0.000001276 13 6 -0.000000114 0.000000389 0.000000248 14 6 -0.000000128 0.000000985 -0.000002524 15 6 0.000000095 -0.000000980 -0.000001463 16 6 0.000000175 -0.000000652 -0.000000096 17 6 -0.000000307 0.000001851 0.000000559 18 6 0.000000330 -0.000001116 -0.000001406 19 6 0.000000080 -0.000000360 -0.000000081 20 6 -0.000000417 0.000002191 0.000000517 21 6 0.000000355 -0.000001819 0.000003714 22 6 0.000000509 -0.000002560 -0.000001919 23 6 -0.000000182 0.000001060 0.000000298 24 6 0.000000097 -0.000000478 -0.000001349 25 6 -0.000000080 0.000000203 0.000004688 26 6 0.000000179 -0.000001302 -0.000001610 27 6 -0.000000153 0.000000991 -0.000000772 28 6 0.000000165 -0.000000656 -0.000001374 29 6 -0.000000333 0.000001682 -0.000000703 30 6 -0.000000103 0.000000855 -0.000000947 31 6 -0.000000308 0.000001492 -0.000000734 32 1 0.000000260 -0.000001219 -0.000001825 33 1 0.000000192 -0.000001331 0.000001314 34 1 0.000000392 -0.000002235 0.000000925 35 1 -0.000000279 0.000001859 -0.000002222 36 1 -0.000000203 0.000001435 -0.000002526 37 1 -0.000000020 0.000000631 -0.000003690 38 1 -0.000000260 0.000001405 0.000001656 39 1 -0.000000520 0.000002697 0.000000730 40 1 0.000000231 -0.000001234 -0.000000317 41 1 -0.000000617 0.000003298 0.000000798 42 1 0.000000373 -0.000002661 0.000003386 43 1 0.000000658 -0.000003495 -0.000002055 44 1 -0.000000359 0.000001174 0.000005641 45 1 0.000000495 -0.000002434 -0.000001964 46 1 -0.000000275 0.000001660 -0.000000673 47 1 0.000000281 -0.000001287 -0.000001604 48 1 -0.000000498 0.000002828 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000033 Search for a local minimum. Step number 126 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 126 DE= -4.91D-11 DEPred=-1.20D-12 R= 4.11D+01 Trust test= 4.11D+01 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.28797688D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005728 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 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0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.422124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717531 2.571046 2 9 0 -3.569021 -1.119684 1.742126 3 9 0 -7.011746 -1.113259 -1.426500 4 8 0 -0.871375 0.273053 -1.265556 5 7 0 -2.120329 2.042586 0.712795 6 7 0 1.547396 -1.021881 0.237522 7 7 0 -1.811949 2.737045 -0.404630 8 7 0 -3.473007 3.764858 0.721271 9 7 0 8.646047 0.961580 -1.665537 10 6 0 -1.558781 -0.215591 -0.141355 11 6 0 -0.888445 -1.567465 0.263008 12 6 0 -1.430076 0.804269 1.015041 13 6 0 -3.037043 -0.461446 -0.474260 14 6 0 -0.806242 -2.524848 -0.929100 15 6 0 0.476068 -1.387608 0.873754 16 6 0 -3.968786 -0.897415 0.469191 17 6 0 -3.518172 -0.259392 -1.770197 18 6 0 2.649624 -0.972638 1.061993 19 6 0 -5.304878 -1.123490 0.181532 20 6 0 -4.850658 -0.472872 -2.110416 21 6 0 -3.111909 2.667160 1.367479 22 6 0 2.402369 -1.318551 2.368233 23 6 0 -5.723344 -0.901808 -1.122326 24 6 0 3.944635 -0.566128 0.496870 25 6 0 -2.653388 3.757814 -0.355700 26 6 0 5.123540 -0.588562 1.258111 27 6 0 4.012519 -0.142233 -0.838879 28 6 0 6.332680 -0.196676 0.707962 29 6 0 5.216821 0.251375 -1.400550 30 6 0 6.386790 0.227282 -0.628468 31 6 0 7.632060 0.631940 -1.200405 32 1 0 -1.531293 -2.011213 1.029357 33 1 0 -0.370853 1.027318 1.166603 34 1 0 -1.849759 0.411568 1.941043 35 1 0 -0.150374 -2.115450 -1.698744 36 1 0 -1.797040 -2.689010 -1.360385 37 1 0 -0.407150 -3.490127 -0.606753 38 1 0 -1.063169 1.229301 -1.327854 39 1 0 -2.812916 0.067698 -2.525798 40 1 0 -5.990690 -1.460187 0.949713 41 1 0 -5.210852 -0.312650 -3.120344 42 1 0 -3.526571 2.297254 2.294905 43 1 0 3.085496 -1.356965 3.204665 44 1 0 -2.666583 4.519243 -1.123532 45 1 0 5.103930 -0.920351 2.290903 46 1 0 3.102716 -0.125416 -1.428233 47 1 0 7.237955 -0.218900 1.305197 48 1 0 5.257981 0.578819 -2.434020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678952 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.082000 3.627420 6.201766 2.933429 0.000000 6 N 2.562442 5.333959 8.719876 3.128347 4.803025 7 N 5.937864 4.750812 6.550340 2.774370 1.351299 8 N 7.162869 4.991003 6.397783 4.786301 2.189984 9 N 9.353279 12.851137 15.796474 9.550674 11.078804 10 C 3.865292 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094153 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386946 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091806 6.383437 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481342 17 C 6.259748 3.616503 3.612793 2.746579 3.663102 18 C 2.538324 6.257456 9.977698 4.400757 5.653845 19 C 6.535789 2.334238 2.345053 4.868300 4.521906 20 C 7.404427 4.111330 2.355449 4.135805 4.663984 21 C 5.965194 3.832688 6.107915 4.205308 1.342362 22 C 1.712523 6.007417 10.152227 5.143445 5.873032 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196569 6.605740 25 C 7.079829 5.387878 6.623386 4.018329 2.089938 26 C 4.704441 8.722212 12.439759 6.561271 7.726185 27 C 4.975672 8.068256 11.082537 4.920055 6.692754 28 C 6.079265 9.998256 13.545101 7.484239 8.744580 29 C 6.293513 9.431184 12.304501 6.089731 7.842731 30 C 6.767550 10.322413 13.489058 7.286216 8.801442 31 C 8.192394 11.712852 14.749166 8.511255 10.037896 32 H 2.768476 2.335637 6.072308 3.304541 4.108584 33 H 3.280480 3.894756 7.443636 2.595156 2.073012 34 H 3.418394 2.310879 6.349138 3.355398 2.059617 35 H 4.381663 4.951594 6.939519 2.532279 5.194757 36 H 4.783734 3.902342 5.447983 3.104781 5.175962 37 H 3.818118 4.597136 7.066978 3.848512 5.940294 38 H 5.212535 4.606713 6.393973 0.977280 2.437882 39 H 6.469522 4.494079 4.498143 2.323782 3.855949 40 H 6.937097 2.570669 2.609465 5.841141 5.225442 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871831 3.461623 6.134077 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188429 6.698281 44 H 8.013487 6.389357 7.120205 4.612274 3.131185 45 H 4.435786 8.692581 12.674617 7.055274 7.966137 46 H 4.905845 7.453310 10.162588 3.997330 6.046853 47 H 6.778646 10.853250 14.536713 8.521268 9.645866 48 H 7.116988 9.911664 12.426763 6.247224 8.153804 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682314 12.665966 0.000000 10 C 3.231406 2.975142 4.500262 10.384959 0.000000 11 C 2.496324 4.452798 5.943369 10.050965 1.562185 12 C 3.578365 2.428356 3.609010 10.427775 1.547233 13 C 4.673094 3.425791 4.413729 11.829571 1.535099 14 C 3.026472 5.382753 7.028211 10.101648 2.553335 15 C 1.298573 4.886927 6.493562 8.872161 2.558258 16 C 5.522447 4.315647 4.695330 12.928532 2.577940 17 C 5.502028 3.708720 4.733290 12.225791 2.548383 18 C 1.377346 5.984845 7.748972 6.865690 4.442054 19 C 6.853256 5.239072 5.248144 14.226296 3.868046 20 C 6.837348 4.737830 5.279653 13.580008 3.844457 21 C 6.049376 2.198897 1.323978 12.262044 3.605418 22 C 2.314934 6.472797 7.941887 7.775205 4.817184 23 C 7.397788 5.390301 5.499148 14.499886 4.333218 24 C 2.453921 6.697904 8.592392 5.395662 5.551378 25 C 6.390930 1.323776 1.353400 11.713746 4.126991 26 C 3.744085 7.869267 9.650962 4.833085 6.837472 27 C 2.830062 6.511777 8.586765 4.834392 5.615275 28 C 4.878649 8.728090 10.575700 3.510943 7.937056 29 C 4.215346 7.521570 9.610400 3.512008 6.907417 30 C 5.072483 8.577199 10.561810 2.592093 7.972799 31 C 6.467294 9.708452 11.697458 1.163263 9.290396 32 H 3.329280 4.968002 6.101489 10.939753 2.143731 33 H 2.956701 2.732892 4.161227 9.451445 2.160266 34 H 4.061701 3.303249 3.920119 11.111790 2.194169 35 H 2.797757 5.289827 7.174565 9.319133 2.831701 36 H 4.064220 5.509606 6.985311 11.066978 2.767779 37 H 3.259645 6.386860 7.987361 10.143919 3.502204 38 H 3.785931 1.919976 4.054045 9.718775 1.934199 39 H 5.275931 3.553408 4.964693 11.525923 2.708999 40 H 7.584331 6.075597 5.804482 15.064481 4.730884 41 H 7.579723 5.313030 5.865508 13.991204 4.713961 42 H 6.402705 3.228132 2.152453 12.870189 4.015215 43 H 3.358863 7.333000 8.684139 7.746886 5.836770 44 H 7.093246 2.103200 2.150051 11.871240 4.960902 45 H 4.107994 8.274770 9.898423 5.633975 7.127712 46 H 2.448961 5.778874 7.936923 5.653883 4.836708 47 H 5.845268 9.672738 11.442726 3.493067 8.914880 48 H 4.844360 7.665525 9.815134 3.495149 7.235720 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159110 3.104630 1.395820 3.821706 4.490065 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840974 5.828230 20 C 4.746621 4.806241 2.442609 4.686514 6.173818 21 C 4.908737 2.534391 3.631223 6.127586 5.436772 22 C 3.914510 4.585316 6.196902 4.756337 2.439030 23 C 5.073312 5.090303 2.798235 5.181649 6.530930 24 C 4.941258 5.570817 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573627 6.146578 26 C 6.171908 6.704397 8.343403 6.610251 4.731300 27 C 5.221579 5.827068 7.066199 5.376379 4.121960 28 C 7.363538 7.833043 9.447722 7.685348 5.978771 29 C 6.584062 7.093800 8.336210 6.648832 5.507582 30 C 7.546184 8.008585 9.450225 7.707419 6.308817 31 C 8.920649 9.330606 10.749537 9.013538 7.719387 32 H 1.094284 2.817338 2.632476 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767037 1.089875 2.829396 4.236647 3.128196 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718926 38 H 3.222308 2.409238 2.735585 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646570 4.948969 40 H 5.149367 5.092272 3.427713 5.616221 6.467612 41 H 5.630705 5.713422 3.427732 5.394067 7.032029 42 H 5.101409 2.874431 3.939332 6.406798 5.623078 43 H 4.948723 5.464043 7.198744 5.796342 3.499027 44 H 6.490938 4.461331 5.036472 7.288202 6.982571 45 H 6.359220 6.877163 8.610004 6.919029 4.862483 46 H 4.568279 5.232600 6.222510 4.613715 3.713698 47 H 8.303202 8.733030 10.430766 8.661327 6.875691 48 H 7.046918 7.528410 8.586631 6.976556 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774567 4.309845 6.821782 4.537027 4.997880 22 C 6.661480 7.300769 1.373701 8.013823 8.566205 23 C 2.368844 2.386466 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907328 4.345871 7.246307 5.580873 5.079934 26 C 9.131712 9.162870 2.511222 10.497479 10.528294 27 C 8.122966 7.588965 2.482009 9.424330 8.960025 28 C 10.328032 10.157977 3.780523 11.686268 11.536316 29 C 9.444100 8.757718 3.762024 10.728438 10.118428 30 C 10.474147 9.982418 4.273625 11.797279 11.356347 31 C 11.819734 11.200304 5.702436 13.128430 12.564513 32 H 2.737828 3.854098 4.308105 3.968224 4.821085 33 H 4.139577 4.492887 3.624093 5.471832 5.749616 34 H 2.893105 4.123965 4.788862 4.170148 5.118784 35 H 4.556733 3.846053 4.094835 5.575691 4.996019 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534872 4.633542 4.297246 5.496372 5.577598 38 H 4.024289 2.904981 4.934039 5.079958 4.225502 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706035 4.802246 7.096313 4.396614 5.369699 43 H 7.580032 8.340404 2.220075 8.921447 9.592405 44 H 5.794194 4.896808 7.949801 6.364294 5.537629 45 H 9.253828 9.553536 2.745282 10.622335 10.893378 46 H 7.362224 6.631067 2.669139 8.618303 7.990136 47 H 11.258344 11.187223 4.656184 12.625512 12.564453 48 H 9.784740 8.841048 4.629541 11.014217 10.168351 21 22 23 24 25 21 C 0.000000 22 C 6.877111 0.000000 23 C 5.075062 8.853524 0.000000 24 C 7.810693 2.539040 9.808379 0.000000 25 C 2.090242 7.664852 5.632443 7.934561 0.000000 26 C 8.856314 3.028205 11.109432 1.403498 9.054058 27 C 7.969829 3.776490 9.769561 1.403040 7.738097 28 C 9.891247 4.411626 12.214535 2.425657 9.875160 29 C 9.103062 4.958783 11.004292 2.426308 8.679114 30 C 10.008101 5.219715 12.172678 2.803570 9.708959 31 C 11.232498 6.624897 13.443411 4.232400 10.783092 32 H 4.949732 4.212608 4.840849 5.688374 6.038142 33 H 3.200441 3.825934 6.132690 4.648768 3.870786 34 H 2.647583 4.610465 5.110171 6.051159 4.137416 35 H 6.406697 4.867427 5.732641 4.897981 6.524115 36 H 6.152940 5.780639 4.320489 6.397098 6.580597 37 H 7.008958 4.632459 5.935245 5.357778 7.592184 38 H 3.678260 5.671204 5.128460 5.624170 3.141219 39 H 4.690865 7.285082 3.373465 7.429856 4.283892 40 H 5.049446 8.513266 2.162547 9.985745 6.330025 41 H 5.781469 9.439145 2.145188 9.847408 5.545498 42 H 1.081154 6.944908 5.170810 8.200659 3.149823 43 H 7.614240 1.080628 9.824748 2.948846 8.471832 44 H 3.135868 8.483309 6.223470 8.496758 1.081442 45 H 9.012378 2.731845 11.352548 2.165177 9.437464 46 H 7.364513 4.040694 8.865422 2.146876 7.025848 47 H 10.744901 5.071703 13.204336 3.408799 10.789416 48 H 9.426962 5.900523 11.158060 3.409677 8.775830 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809043 6.141437 8.076999 7.520691 8.393764 33 H 5.727808 4.960217 6.829777 6.197939 7.037618 34 H 7.077679 6.511602 8.297153 7.818468 8.630010 35 H 6.236068 4.686431 7.176623 5.873463 7.026265 36 H 7.691738 6.364670 8.751122 7.605375 8.718689 37 H 6.518077 5.549392 7.615812 6.801323 7.744496 38 H 6.947460 5.280418 7.802342 6.356091 7.549508 39 H 8.816801 7.033942 9.704073 8.110277 9.394675 40 H 11.152621 10.246964 12.390333 11.578492 12.591276 41 H 11.227050 9.502879 12.162340 10.583581 11.874607 42 H 9.177543 8.521126 10.292857 9.710248 10.540666 43 H 2.921154 4.322637 4.257229 5.323280 5.301065 44 H 9.614983 8.149895 10.323807 8.968806 10.031430 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354978 3.255477 0.000000 34 H 9.991103 2.608153 1.779345 0.000000 35 H 8.268179 3.059467 4.258616 4.745711 0.000000 36 H 9.998112 2.498179 4.714952 4.529436 1.776223 37 H 9.053881 2.475427 4.853186 4.878073 1.774293 38 H 8.716656 4.034417 2.596616 3.460216 3.486848 39 H 10.543840 4.313184 4.529721 4.582421 3.541085 40 H 13.949170 4.494018 6.149577 4.651184 6.446161 41 H 13.019940 5.800371 6.602956 6.118748 5.556930 42 H 11.811246 4.913822 3.583904 2.548084 6.842507 43 H 6.635633 5.145361 4.667423 5.392697 5.923645 44 H 11.008137 6.969267 4.765358 5.189587 7.119082 45 H 4.581515 6.841612 5.918675 7.088737 6.704719 46 H 4.597875 5.574049 4.486385 6.013932 3.823089 47 H 2.675311 8.954785 7.711434 9.131721 8.198046 48 H 2.675982 8.049689 6.696970 8.348001 6.086873 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704100 2.417852 0.000000 40 H 4.943001 6.141593 6.058145 4.950946 0.000000 41 H 4.516487 6.284112 4.774297 2.499650 4.300041 42 H 6.419911 7.186389 4.509242 5.359049 4.690393 43 H 6.815657 5.592482 6.666627 8.346204 9.352679 44 H 7.264373 8.337991 3.665570 4.669477 7.148540 45 H 8.005214 6.735886 7.466560 9.319512 11.188423 46 H 5.530301 4.931051 4.381773 6.019688 9.493487 47 H 9.738475 8.532532 8.828301 10.760049 13.291509 48 H 7.848868 7.210335 6.450091 8.087586 11.922240 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609232 0.000000 44 H 5.814443 4.166837 9.292444 0.000000 45 H 11.663860 9.210785 2.258245 10.081092 0.000000 46 H 8.486090 7.979884 4.793824 7.412861 4.297528 47 H 13.212381 11.098899 4.705963 11.244936 2.453102 48 H 10.529114 10.123444 6.345212 8.946677 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687745125 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 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 0.000000441 -0.000002746 -0.000001960 2 9 0.000000357 -0.000002080 -0.000000358 3 9 -0.000000180 0.000001373 0.000000310 4 8 -0.000000170 0.000001229 0.000000551 5 7 0.000000190 -0.000001027 0.000002942 6 7 0.000000007 -0.000000042 -0.000001337 7 7 -0.000000217 0.000000404 0.000003417 8 7 -0.000000010 -0.000001046 0.000004924 9 7 -0.000000409 0.000002038 -0.000000581 10 6 -0.000000009 0.000000113 0.000000196 11 6 0.000000059 -0.000000340 -0.000001418 12 6 0.000000227 -0.000001231 0.000001327 13 6 -0.000000076 0.000000458 -0.000000023 14 6 -0.000000079 0.000000921 -0.000002629 15 6 0.000000404 -0.000001157 -0.000001520 16 6 -0.000000018 -0.000000646 -0.000000058 17 6 -0.000000354 0.000001823 0.000000542 18 6 0.000000021 -0.000001236 -0.000001667 19 6 0.000000180 -0.000000380 0.000000038 20 6 -0.000000417 0.000002182 0.000000609 21 6 0.000000160 -0.000001525 0.000003645 22 6 0.000000541 -0.000002662 -0.000001731 23 6 -0.000000273 0.000001106 0.000000082 24 6 0.000000189 -0.000000430 -0.000001264 25 6 -0.000000179 0.000000521 0.000004900 26 6 0.000000435 -0.000001258 -0.000001528 27 6 -0.000000177 0.000001074 -0.000001119 28 6 0.000000101 -0.000000636 -0.000001340 29 6 -0.000000228 0.000001622 -0.000000620 30 6 -0.000000102 0.000000878 -0.000001030 31 6 -0.000000299 0.000001483 -0.000000669 32 1 0.000000295 -0.000001149 -0.000001815 33 1 0.000000244 -0.000001362 0.000001310 34 1 0.000000396 -0.000002214 0.000000902 35 1 -0.000000288 0.000001863 -0.000002209 36 1 -0.000000177 0.000001457 -0.000002497 37 1 -0.000000054 0.000000661 -0.000003677 38 1 -0.000000392 0.000001420 0.000001716 39 1 -0.000000484 0.000002714 0.000000766 40 1 0.000000207 -0.000001245 -0.000000313 41 1 -0.000000636 0.000003298 0.000000795 42 1 0.000000445 -0.000002616 0.000003301 43 1 0.000000713 -0.000003496 -0.000002011 44 1 -0.000000339 0.000001152 0.000005644 45 1 0.000000491 -0.000002415 -0.000001953 46 1 -0.000000280 0.000001614 -0.000000644 47 1 0.000000263 -0.000001268 -0.000001600 48 1 -0.000000522 0.000002802 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000058 Search for a local minimum. Step number 127 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 127 DE= 3.46D-11 DEPred=-1.42D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.09298290D-12. 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=T Rises=F RFO-DIIS coefs: 0.35579 0.64421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.557985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717544 2.571036 2 9 0 -3.569022 -1.119691 1.742121 3 9 0 -7.011747 -1.113247 -1.426505 4 8 0 -0.871375 0.273060 -1.265554 5 7 0 -2.120328 2.042582 0.712809 6 7 0 1.547396 -1.021880 0.237518 7 7 0 -1.811949 2.737049 -0.404612 8 7 0 -3.473008 3.764852 0.721297 9 7 0 8.646049 0.961571 -1.665540 10 6 0 -1.558781 -0.215590 -0.141356 11 6 0 -0.888445 -1.567466 0.262999 12 6 0 -1.430074 0.804263 1.015046 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806242 -2.524842 -0.929114 15 6 0 0.476068 -1.387613 0.873747 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518172 -0.259381 -1.770197 18 6 0 2.649624 -0.972640 1.061989 19 6 0 -5.304879 -1.123488 0.181528 20 6 0 -4.850659 -0.472858 -2.110418 21 6 0 -3.111908 2.667151 1.367497 22 6 0 2.402367 -1.318561 2.368227 23 6 0 -5.723345 -0.901798 -1.122329 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653390 3.757816 -0.355674 26 6 0 5.123527 -0.588495 1.258130 27 6 0 4.012532 -0.142299 -0.838901 28 6 0 6.332668 -0.196612 0.707981 29 6 0 5.216834 0.251307 -1.400572 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632062 0.631933 -1.200407 32 1 0 -1.531293 -2.011219 1.029346 33 1 0 -0.370850 1.027310 1.166608 34 1 0 -1.849755 0.411556 1.941046 35 1 0 -0.150373 -2.115441 -1.698755 36 1 0 -1.797040 -2.689000 -1.360401 37 1 0 -0.407152 -3.490124 -0.606772 38 1 0 -1.063171 1.229308 -1.327848 39 1 0 -2.812916 0.067712 -2.525797 40 1 0 -5.990691 -1.460188 0.949707 41 1 0 -5.210853 -0.312630 -3.120345 42 1 0 -3.526570 2.297239 2.294921 43 1 0 3.085494 -1.356986 3.204658 44 1 0 -2.666585 4.519250 -1.123502 45 1 0 5.103908 -0.920226 2.290941 46 1 0 3.102738 -0.125531 -1.428271 47 1 0 7.237933 -0.218784 1.305232 48 1 0 5.258004 0.578699 -2.434059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128346 4.803023 7 N 5.937862 4.750811 6.550339 2.774372 1.351300 8 N 7.162865 4.990998 6.397779 4.786302 2.189984 9 N 9.353281 12.851139 15.796474 9.550676 11.078809 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091808 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024905 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535788 2.334237 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107912 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143444 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196568 6.605737 25 C 7.079827 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722203 12.439755 6.561259 7.726149 27 C 4.975673 8.068266 11.082542 4.920071 6.692792 28 C 6.079266 9.998249 13.545097 7.484228 8.744550 29 C 6.293515 9.431194 12.304506 6.089745 7.842766 30 C 6.767551 10.322414 13.489058 7.286217 8.801445 31 C 8.192396 11.712853 14.749167 8.511256 10.037900 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939522 2.532281 5.194759 36 H 4.783734 3.902345 5.447985 3.104779 5.175962 37 H 3.818119 4.597137 7.066978 3.848513 5.940294 38 H 5.212535 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461618 6.134076 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188430 6.698280 44 H 8.013485 6.389354 7.120201 4.612276 3.131186 45 H 4.435788 8.692566 12.674611 7.055253 7.966073 46 H 4.905846 7.453329 10.162598 3.997365 6.046929 47 H 6.778647 10.853238 14.536706 8.521252 9.645817 48 H 7.116989 9.911679 12.426771 6.247248 8.153865 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682322 12.665975 0.000000 10 C 3.231406 2.975143 4.500262 10.384961 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427778 1.547233 13 C 4.673094 3.425791 4.413727 11.829571 1.535099 14 C 3.026473 5.382754 7.028211 10.101645 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502028 3.708721 4.733290 12.225791 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248140 14.226297 3.868046 20 C 6.837348 4.737829 5.279651 13.580008 3.844457 21 C 6.049373 2.198897 1.323978 12.262050 3.605418 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499145 14.499886 4.333218 24 C 2.453921 6.697903 8.592391 5.395662 5.551377 25 C 6.390929 1.323776 1.353400 11.713755 4.126992 26 C 3.744087 7.869231 9.650919 4.833085 6.837460 27 C 2.830059 6.511822 8.586813 4.834392 5.615289 28 C 4.878651 8.728059 10.575664 3.510943 7.937046 29 C 4.215343 7.521612 9.610447 3.512008 6.907429 30 C 5.072482 8.577203 10.561816 2.592093 7.972799 31 C 6.467294 9.708458 11.697466 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956698 2.732892 4.161228 9.451448 2.160266 34 H 4.061698 3.303249 3.920119 11.111791 2.194169 35 H 2.797757 5.289830 7.174567 9.319128 2.831703 36 H 4.064220 5.509606 6.985309 11.066973 2.767778 37 H 3.259648 6.386862 7.987360 10.143916 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934199 39 H 5.275930 3.553409 4.964694 11.525923 2.708999 40 H 7.584332 6.075595 5.804476 15.064482 4.730885 41 H 7.579723 5.313030 5.865507 13.991204 4.713961 42 H 6.402702 3.228132 2.152452 12.870195 4.015214 43 H 3.358863 7.333001 8.684138 7.746890 5.836770 44 H 7.093246 2.103200 2.150051 11.871251 4.960903 45 H 4.107999 8.274705 9.898345 5.633974 7.127693 46 H 2.448955 5.778961 7.937012 5.653882 4.836737 47 H 5.845271 9.672687 11.442666 3.493067 8.914864 48 H 4.844356 7.665597 9.815214 3.495149 7.235740 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570815 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704369 8.343395 6.610268 4.731302 27 C 5.221577 5.827097 7.066210 5.376359 4.121959 28 C 7.363540 7.833020 9.447715 7.685361 5.978773 29 C 6.584060 7.093825 8.336219 6.648814 5.507581 30 C 7.546184 8.008585 9.450226 7.707417 6.308817 31 C 8.920648 9.330608 10.749538 9.013535 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359227 6.877114 8.609989 6.919063 4.862488 46 H 4.568273 5.232657 6.222530 4.613673 3.713695 47 H 8.303205 8.732994 10.430753 8.661349 6.875693 48 H 7.046913 7.528452 8.586647 6.976526 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821778 4.537024 4.997879 22 C 6.661480 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907326 4.345871 7.246305 5.580870 5.079933 26 C 9.131704 9.162863 2.511223 10.497473 10.528289 27 C 8.122976 7.588974 2.482009 9.424338 8.960032 28 C 10.328025 10.157970 3.780524 11.686263 11.536311 29 C 9.444108 8.757726 3.762024 10.728445 10.118434 30 C 10.474148 9.982419 4.273626 11.797280 11.356348 31 C 11.819735 11.200305 5.702437 13.128430 12.564513 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749616 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094835 5.575694 4.996022 36 H 3.357626 3.005541 5.346651 4.139240 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802245 7.096308 4.396611 5.369698 43 H 7.580031 8.340404 2.220076 8.921446 9.592405 44 H 5.794192 4.896808 7.949799 6.364290 5.537628 45 H 9.253815 9.553525 2.745284 10.622325 10.893369 46 H 7.362242 6.631085 2.669138 8.618317 7.990149 47 H 11.258333 11.187212 4.656184 12.625503 12.564444 48 H 9.784754 8.841061 4.629541 11.014228 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075060 8.853523 0.000000 24 C 7.810690 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934560 0.000000 26 C 8.856274 3.028205 11.109427 1.403498 9.054017 27 C 7.969871 3.776492 9.769568 1.403040 7.738147 28 C 9.891214 4.411627 12.214531 2.425657 9.875125 29 C 9.103101 4.958786 11.004298 2.426308 8.679161 30 C 10.008105 5.219717 12.172678 2.803570 9.708965 31 C 11.232504 6.624899 13.443412 4.232401 10.783100 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648764 3.870787 34 H 2.647582 4.610460 5.110172 6.051155 4.137416 35 H 6.406698 4.867427 5.732644 4.897981 6.524118 36 H 6.152939 5.780640 4.320490 6.397099 6.580597 37 H 7.008957 4.632462 5.935245 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624171 3.141221 39 H 4.690865 7.285081 3.373465 7.429855 4.283894 40 H 5.049442 8.513266 2.162547 9.985745 6.330021 41 H 5.781469 9.439144 2.145188 9.847408 5.545498 42 H 1.081154 6.944903 5.170808 8.200656 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471833 44 H 3.135868 8.483307 6.223467 8.496758 1.081442 45 H 9.012306 2.731843 11.352540 2.165178 9.437390 46 H 7.364592 4.040697 8.865434 2.146876 7.025942 47 H 10.744846 5.071702 13.204328 3.408799 10.789357 48 H 9.427030 5.900526 11.158070 3.409678 8.775911 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520688 8.393764 33 H 5.727774 4.960251 6.829750 6.197968 7.037619 34 H 7.077651 6.511626 8.297130 7.818490 8.630010 35 H 6.236085 4.686407 7.176636 5.873442 7.026262 36 H 7.691754 6.364651 8.751135 7.605357 8.718687 37 H 6.518107 5.549362 7.615837 6.801297 7.744495 38 H 6.947440 5.280448 7.802325 6.356118 7.549512 39 H 8.816793 7.033950 9.704066 8.110285 9.394675 40 H 11.152615 10.246971 12.390329 11.578500 12.591277 41 H 11.227046 9.502885 12.162336 10.583586 11.874607 42 H 9.177504 8.521164 10.292825 9.710284 10.540668 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614941 8.149947 10.323771 8.968858 10.031436 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354980 3.255476 0.000000 34 H 9.991104 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745711 0.000000 36 H 9.998108 2.498180 4.714950 4.529435 1.776223 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596617 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446164 41 H 13.019940 5.800371 6.602956 6.118750 5.556933 42 H 11.811250 4.913819 3.583905 2.548084 6.842507 43 H 6.635637 5.145359 4.667423 5.392694 5.923643 44 H 11.008146 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841621 5.918615 7.088689 6.704750 46 H 4.597874 5.574042 4.486452 6.013980 3.823040 47 H 2.675311 8.954790 7.711391 9.131685 8.198067 48 H 2.675982 8.049683 6.697018 8.348037 6.086838 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359050 4.690390 43 H 6.815656 5.592482 6.666629 8.346204 9.352679 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005245 6.735941 7.466525 9.319500 11.188414 46 H 5.530263 4.930991 4.381834 6.019707 9.493500 47 H 9.738496 8.532570 8.828273 10.760038 13.291500 48 H 7.848837 7.210290 6.450135 8.087600 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609229 0.000000 44 H 5.814443 4.166837 9.292445 0.000000 45 H 11.663854 9.210713 2.258237 10.081017 0.000000 46 H 8.486102 7.979956 4.793830 7.412960 4.297529 47 H 13.212373 11.098845 4.705961 11.244875 2.453101 48 H 10.529123 10.123506 6.345219 8.946766 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687352013 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2528 2093. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3509 809. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 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 0.000000563 -0.000002842 -0.000001969 2 9 0.000000393 -0.000002050 -0.000000421 3 9 -0.000000159 0.000001388 0.000000297 4 8 -0.000000226 0.000001298 0.000000537 5 7 0.000000239 -0.000001093 0.000002836 6 7 0.000000213 -0.000000225 -0.000001354 7 7 -0.000000094 0.000000495 0.000003309 8 7 0.000000247 -0.000000998 0.000004787 9 7 -0.000000345 0.000002059 -0.000000587 10 6 0.000000085 0.000000096 0.000000161 11 6 0.000000135 -0.000000356 -0.000001468 12 6 0.000000209 -0.000001257 0.000001261 13 6 0.000000023 0.000000449 0.000000297 14 6 -0.000000115 0.000000982 -0.000002529 15 6 0.000000072 -0.000001011 -0.000001466 16 6 -0.000000042 -0.000000711 0.000000045 17 6 -0.000000467 0.000001864 0.000000314 18 6 0.000000383 -0.000001117 -0.000001455 19 6 0.000000057 -0.000000343 -0.000000176 20 6 -0.000000486 0.000002160 0.000000598 21 6 -0.000000036 -0.000001313 0.000003665 22 6 0.000000511 -0.000002558 -0.000001963 23 6 -0.000000208 0.000001062 0.000000273 24 6 0.000000055 -0.000000473 -0.000001367 25 6 -0.000000401 0.000000359 0.000005056 26 6 0.000000106 -0.000001311 -0.000001638 27 6 -0.000000167 0.000000983 -0.000000720 28 6 0.000000153 -0.000000722 -0.000001196 29 6 -0.000000521 0.000001671 -0.000000753 30 6 -0.000000214 0.000000824 -0.000000925 31 6 -0.000000001 0.000001591 -0.000000847 32 1 0.000000242 -0.000001205 -0.000001814 33 1 0.000000243 -0.000001319 0.000001308 34 1 0.000000351 -0.000002241 0.000000959 35 1 -0.000000275 0.000001868 -0.000002229 36 1 -0.000000225 0.000001436 -0.000002530 37 1 -0.000000030 0.000000642 -0.000003686 38 1 -0.000000337 0.000001464 0.000001709 39 1 -0.000000463 0.000002717 0.000000728 40 1 0.000000257 -0.000001229 -0.000000321 41 1 -0.000000598 0.000003299 0.000000815 42 1 0.000000406 -0.000002710 0.000003404 43 1 0.000000667 -0.000003494 -0.000002044 44 1 -0.000000318 0.000001086 0.000005679 45 1 0.000000518 -0.000002447 -0.000001961 46 1 -0.000000253 0.000001673 -0.000000667 47 1 0.000000326 -0.000001294 -0.000001608 48 1 -0.000000474 0.000002853 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005679 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000054 Search for a local minimum. Step number 128 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 128 DE= -3.73D-11 DEPred=-2.56D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.53875101D-12. 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=T Rises=F RFO-DIIS coefs: 0.48093 0.51907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.11789 D61 1.06248 0.00000 -0.00000 0.00000 -0.00000 1.06248 D62 -1.02615 0.00000 -0.00000 0.00000 -0.00000 -1.02615 D63 1.93419 0.00000 0.00000 -0.00000 -0.00000 1.93419 D64 -1.23864 0.00000 -0.00000 -0.00000 -0.00000 -1.23864 D65 -2.16755 0.00000 0.00000 -0.00000 -0.00000 -2.16755 D66 0.94280 0.00000 -0.00000 -0.00000 -0.00000 0.94280 D67 -0.10384 0.00000 0.00000 -0.00000 -0.00000 -0.10384 D68 3.00651 0.00000 -0.00000 0.00000 -0.00000 3.00651 D69 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 0.00000 -0.00000 0.00000 3.13564 D72 -0.00500 0.00000 -0.00000 0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 -0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13852 0.00000 -0.00000 0.00000 0.00000 -3.13851 D78 0.00312 0.00000 -0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 -0.00000 0.00000 0.00114 D86 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13686 D87 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D89 -3.05954 0.00000 0.00003 0.00000 0.00003 -3.05950 D90 0.08262 0.00000 0.00003 -0.00000 0.00003 0.08265 D91 0.08560 0.00000 0.00003 0.00000 0.00003 0.08563 D92 -3.05544 0.00000 0.00003 0.00000 0.00003 -3.05540 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 -0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01057 0.00000 0.00000 -0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 -0.00000 0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13346 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.531882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571043 2 9 0 -3.569023 -1.119686 1.742123 3 9 0 -7.011745 -1.113252 -1.426506 4 8 0 -0.871374 0.273057 -1.265554 5 7 0 -2.120329 2.042583 0.712803 6 7 0 1.547396 -1.021880 0.237521 7 7 0 -1.811949 2.737048 -0.404618 8 7 0 -3.473012 3.764852 0.721285 9 7 0 8.646048 0.961573 -1.665542 10 6 0 -1.558780 -0.215591 -0.141354 11 6 0 -0.888445 -1.567466 0.263005 12 6 0 -1.430075 0.804266 1.015044 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806242 -2.524845 -0.929106 15 6 0 0.476069 -1.387610 0.873752 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518171 -0.259386 -1.770198 18 6 0 2.649624 -0.972638 1.061991 19 6 0 -5.304878 -1.123488 0.181528 20 6 0 -4.850656 -0.472865 -2.110419 21 6 0 -3.111912 2.667153 1.367488 22 6 0 2.402368 -1.318553 2.368231 23 6 0 -5.723343 -0.901802 -1.122330 24 6 0 3.944635 -0.566127 0.496869 25 6 0 -2.653391 3.757815 -0.355685 26 6 0 5.123534 -0.588529 1.258120 27 6 0 4.012525 -0.142266 -0.838890 28 6 0 6.332675 -0.196645 0.707970 29 6 0 5.216827 0.251341 -1.400562 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632062 0.631934 -1.200408 32 1 0 -1.531292 -2.011215 1.029353 33 1 0 -0.370852 1.027314 1.166607 34 1 0 -1.849757 0.411561 1.941045 35 1 0 -0.150373 -2.115446 -1.698748 36 1 0 -1.797040 -2.689005 -1.360392 37 1 0 -0.407151 -3.490125 -0.606760 38 1 0 -1.063170 1.229305 -1.327850 39 1 0 -2.812913 0.067705 -2.525798 40 1 0 -5.990692 -1.460186 0.949707 41 1 0 -5.210850 -0.312640 -3.120346 42 1 0 -3.526575 2.297243 2.294912 43 1 0 3.085495 -1.356971 3.204662 44 1 0 -2.666586 4.519247 -1.123514 45 1 0 5.103920 -0.920289 2.290921 46 1 0 3.102727 -0.125473 -1.428252 47 1 0 7.237945 -0.218844 1.305213 48 1 0 5.257992 0.578758 -2.434041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128345 4.803024 7 N 5.937861 4.750811 6.550339 2.774373 1.351300 8 N 7.162865 4.990997 6.397776 4.786301 2.189984 9 N 9.353280 12.851140 15.796472 9.550674 11.078808 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837972 3.024904 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977697 4.400755 5.653843 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832682 6.107910 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143443 5.873029 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636239 11.137369 5.196567 6.605739 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722209 12.439757 6.561264 7.726168 27 C 4.975673 8.068262 11.082538 4.920062 6.692774 28 C 6.079266 9.998254 13.545098 7.484232 8.744566 29 C 6.293514 9.431190 12.304502 6.089737 7.842750 30 C 6.767550 10.322415 13.489057 7.286215 8.801445 31 C 8.192395 11.712855 14.749165 8.511255 10.037900 32 H 2.768476 2.335639 6.072310 3.304541 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939520 2.532281 5.194758 36 H 4.783735 3.902343 5.447983 3.104780 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871827 3.461616 6.134072 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188428 6.698279 44 H 8.013484 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692576 12.674614 7.055262 7.966106 46 H 4.905845 7.453320 10.162591 3.997346 6.046891 47 H 6.778647 10.853247 14.536709 8.521259 9.645843 48 H 7.116988 9.911673 12.426765 6.247235 8.153836 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682320 12.665975 0.000000 10 C 3.231406 2.975143 4.500261 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427778 1.547233 13 C 4.673093 3.425792 4.413725 11.829570 1.535099 14 C 3.026472 5.382755 7.028210 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928533 2.577940 17 C 5.502027 3.708722 4.733288 12.225789 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442052 19 C 6.853257 5.239071 5.248138 14.226296 3.868046 20 C 6.837347 4.737830 5.279649 13.580006 3.844457 21 C 6.049375 2.198897 1.323978 12.262051 3.605417 22 C 2.314934 6.472794 7.941885 7.775206 4.817182 23 C 7.397788 5.390301 5.499143 14.499885 4.333218 24 C 2.453921 6.697904 8.592394 5.395662 5.551377 25 C 6.390930 1.323776 1.353400 11.713754 4.126992 26 C 3.744086 7.869250 9.650944 4.833086 6.837466 27 C 2.830061 6.511800 8.586791 4.834392 5.615281 28 C 4.878650 8.728076 10.575685 3.510944 7.937051 29 C 4.215344 7.521592 9.610426 3.512008 6.907423 30 C 5.072482 8.577202 10.561817 2.592094 7.972799 31 C 6.467294 9.708456 11.697467 1.163263 9.290397 32 H 3.329280 4.968002 6.101486 10.939753 2.143730 33 H 2.956700 2.732892 4.161228 9.451448 2.160266 34 H 4.061699 3.303249 3.920119 11.111792 2.194168 35 H 2.797756 5.289831 7.174566 9.319129 2.831702 36 H 4.064220 5.509608 6.985308 11.066974 2.767779 37 H 3.259647 6.386862 7.987359 10.143917 3.502204 38 H 3.785931 1.919978 4.054046 9.718777 1.934198 39 H 5.275929 3.553410 4.964692 11.525920 2.708999 40 H 7.584332 6.075596 5.804474 15.064482 4.730885 41 H 7.579722 5.313031 5.865505 13.991201 4.713961 42 H 6.402704 3.228132 2.152452 12.870197 4.015214 43 H 3.358863 7.332998 8.684138 7.746889 5.836769 44 H 7.093247 2.103200 2.150051 11.871248 4.960903 45 H 4.107997 8.274738 9.898387 5.633975 7.127702 46 H 2.448958 5.778918 7.936968 5.653883 4.836722 47 H 5.845270 9.672714 11.442700 3.493067 8.914872 48 H 4.844358 7.665562 9.815177 3.495148 7.235730 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570816 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171909 6.704383 8.343399 6.610259 4.731301 27 C 5.221578 5.827083 7.066204 5.376369 4.121960 28 C 7.363539 7.833033 9.447719 7.685354 5.978772 29 C 6.584061 7.093814 8.336214 6.648822 5.507582 30 C 7.546184 8.008586 9.450225 7.707418 6.308817 31 C 8.920648 9.330608 10.749537 9.013536 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616223 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939329 6.406796 5.623077 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359223 6.877139 8.609997 6.919045 4.862486 46 H 4.568276 5.232629 6.222519 4.613694 3.713697 47 H 8.303203 8.733013 10.430760 8.661337 6.875692 48 H 7.046915 7.528432 8.586638 6.976541 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309843 6.821781 4.537022 4.997878 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805585 1.470261 9.271655 9.174083 25 C 4.907325 4.345871 7.246307 5.580869 5.079933 26 C 9.131709 9.162865 2.511222 10.497477 10.528291 27 C 8.122971 7.588968 2.482009 9.424334 8.960026 28 C 10.328029 10.157972 3.780523 11.686266 11.536312 29 C 9.444104 8.757720 3.762024 10.728441 10.118428 30 C 10.474148 9.982417 4.273626 11.797279 11.356346 31 C 11.819735 11.200303 5.702437 13.128430 12.564511 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624090 5.471833 5.749616 34 H 2.893106 4.123966 4.788860 4.170149 5.118786 35 H 4.556735 3.846053 4.094835 5.575692 4.996020 36 H 3.357625 3.005541 5.346651 4.139238 3.846868 37 H 4.534872 4.633541 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802243 7.096312 4.396608 5.369695 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537628 45 H 9.253823 9.553529 2.745283 10.622331 10.893373 46 H 7.362233 6.631074 2.669138 8.618309 7.990140 47 H 11.258340 11.187216 4.656184 12.625509 12.564447 48 H 9.784747 8.841052 4.629541 11.014222 10.168354 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075058 8.853524 0.000000 24 C 7.810693 2.539040 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934562 0.000000 26 C 8.856297 3.028205 11.109430 1.403498 9.054040 27 C 7.969852 3.776491 9.769563 1.403040 7.738123 28 C 9.891234 4.411627 12.214533 2.425657 9.875145 29 C 9.103084 4.958784 11.004294 2.426308 8.679140 30 C 10.008106 5.219716 12.172677 2.803570 9.708964 31 C 11.232505 6.624898 13.443410 4.232401 10.783099 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200443 3.825930 6.132690 4.648767 3.870787 34 H 2.647583 4.610461 5.110172 6.051157 4.137416 35 H 6.406697 4.867426 5.732642 4.897980 6.524118 36 H 6.152938 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632461 5.935245 5.357780 7.592185 38 H 3.678260 5.671203 5.128457 5.624170 3.141221 39 H 4.690864 7.285080 3.373465 7.429853 4.283894 40 H 5.049440 8.513268 2.162546 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847406 5.545498 42 H 1.081154 6.944906 5.170805 8.200660 3.149823 43 H 7.614239 1.080627 9.824748 2.948847 8.471831 44 H 3.135867 8.483307 6.223467 8.496759 1.081442 45 H 9.012345 2.731844 11.352544 2.165178 9.437428 46 H 7.364554 4.040696 8.865426 2.146876 7.025896 47 H 10.744877 5.071703 13.204332 3.408799 10.789389 48 H 9.426999 5.900524 11.158063 3.409678 8.775873 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809044 6.141435 8.077000 7.520689 8.393764 33 H 5.727792 4.960235 6.829765 6.197955 7.037620 34 H 7.077666 6.511614 8.297143 7.818480 8.630011 35 H 6.236075 4.686418 7.176628 5.873451 7.026262 36 H 7.691745 6.364660 8.751128 7.605365 8.718687 37 H 6.518092 5.549377 7.615824 6.801310 7.744495 38 H 6.947450 5.280433 7.802334 6.356104 7.549510 39 H 8.816795 7.033943 9.704067 8.110278 9.394672 40 H 11.152620 10.246968 12.390332 11.578496 12.591277 41 H 11.227047 9.502880 12.162336 10.583581 11.874604 42 H 9.177527 8.521147 10.292845 9.710269 10.540671 43 H 2.921153 4.322639 4.257229 5.323282 5.301067 44 H 9.614964 8.149923 10.323791 8.968834 10.031435 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354981 3.255476 0.000000 34 H 9.991105 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258616 4.745711 0.000000 36 H 9.998109 2.498180 4.714951 4.529435 1.776223 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596616 3.460216 3.486850 39 H 10.543838 4.313184 4.529720 4.582422 3.541085 40 H 13.949171 4.494020 6.149578 4.651186 6.446162 41 H 13.019937 5.800372 6.602956 6.118750 5.556931 42 H 11.811252 4.913817 3.583906 2.548084 6.842506 43 H 6.635635 5.145360 4.667421 5.392694 5.923644 44 H 11.008145 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841617 5.918646 7.088714 6.704733 46 H 4.597875 5.574045 4.486419 6.013956 3.823064 47 H 2.675311 8.954787 7.711414 9.131704 8.198056 48 H 2.675982 8.049686 6.696995 8.348020 6.086855 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943002 6.141594 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509241 5.359048 4.690386 43 H 6.815657 5.592483 6.666627 8.346202 9.352681 44 H 7.264373 8.337993 3.665572 4.669480 7.148535 45 H 8.005229 6.735913 7.466542 9.319504 11.188421 46 H 5.530282 4.931022 4.381803 6.019695 9.493493 47 H 9.738485 8.532550 8.828287 10.760042 13.291506 48 H 7.848852 7.210313 6.450113 8.087590 11.922245 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814443 4.166836 9.292443 0.000000 45 H 11.663856 9.210753 2.258241 10.081056 0.000000 46 H 8.486093 7.979921 4.793827 7.412911 4.297529 47 H 13.212375 11.098877 4.705962 11.244908 2.453102 48 H 10.529115 10.123478 6.345216 8.946724 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687979136 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3505 1365. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2431 763. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 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 0.000000549 -0.000002868 -0.000001945 2 9 0.000000376 -0.000002050 -0.000000432 3 9 -0.000000319 0.000001360 0.000000266 4 8 -0.000000256 0.000001371 0.000000599 5 7 -0.000000001 -0.000000809 0.000002852 6 7 -0.000000040 -0.000000262 -0.000001316 7 7 -0.000000137 0.000000331 0.000003534 8 7 0.000000000 -0.000000933 0.000005058 9 7 -0.000000407 0.000002040 -0.000000551 10 6 -0.000000085 0.000000070 0.000000179 11 6 0.000000070 -0.000000328 -0.000001442 12 6 0.000000192 -0.000001177 0.000001292 13 6 -0.000000156 0.000000409 0.000000130 14 6 -0.000000120 0.000000982 -0.000002546 15 6 0.000000357 -0.000000939 -0.000001612 16 6 0.000000217 -0.000000619 -0.000000171 17 6 -0.000000287 0.000001831 0.000000637 18 6 0.000000111 -0.000001145 -0.000001600 19 6 0.000000089 -0.000000380 -0.000000004 20 6 -0.000000359 0.000002207 0.000000529 21 6 0.000000295 -0.000001713 0.000003680 22 6 0.000000526 -0.000002606 -0.000001758 23 6 -0.000000202 0.000001082 0.000000219 24 6 0.000000164 -0.000000476 -0.000001285 25 6 -0.000000131 0.000000322 0.000004711 26 6 0.000000388 -0.000001266 -0.000001558 27 6 -0.000000164 0.000001045 -0.000000980 28 6 0.000000139 -0.000000616 -0.000001469 29 6 -0.000000183 0.000001672 -0.000000648 30 6 -0.000000143 0.000000833 -0.000000911 31 6 -0.000000287 0.000001498 -0.000000741 32 1 0.000000271 -0.000001196 -0.000001836 33 1 0.000000190 -0.000001320 0.000001314 34 1 0.000000396 -0.000002212 0.000000911 35 1 -0.000000288 0.000001850 -0.000002215 36 1 -0.000000185 0.000001440 -0.000002516 37 1 -0.000000030 0.000000641 -0.000003694 38 1 -0.000000283 0.000001406 0.000001659 39 1 -0.000000536 0.000002692 0.000000755 40 1 0.000000213 -0.000001243 -0.000000304 41 1 -0.000000633 0.000003299 0.000000793 42 1 0.000000419 -0.000002639 0.000003316 43 1 0.000000708 -0.000003496 -0.000002004 44 1 -0.000000348 0.000001176 0.000005629 45 1 0.000000472 -0.000002417 -0.000001942 46 1 -0.000000296 0.000001623 -0.000000664 47 1 0.000000245 -0.000001266 -0.000001603 48 1 -0.000000516 0.000002795 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000029 Search for a local minimum. Step number 129 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 129 DE= 2.14D-11 DEPred=-1.53D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.10413367D-12. 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=T Rises=F RFO-DIIS coefs: 0.63636 0.36364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.296737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717538 2.571040 2 9 0 -3.569023 -1.119688 1.742122 3 9 0 -7.011746 -1.113250 -1.426506 4 8 0 -0.871374 0.273058 -1.265554 5 7 0 -2.120328 2.042583 0.712805 6 7 0 1.547396 -1.021880 0.237519 7 7 0 -1.811949 2.737048 -0.404616 8 7 0 -3.473010 3.764852 0.721289 9 7 0 8.646049 0.961573 -1.665541 10 6 0 -1.558781 -0.215591 -0.141355 11 6 0 -0.888445 -1.567466 0.263003 12 6 0 -1.430075 0.804265 1.015045 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806242 -2.524844 -0.929109 15 6 0 0.476068 -1.387611 0.873750 16 6 0 -3.968786 -0.897415 0.469189 17 6 0 -3.518171 -0.259384 -1.770197 18 6 0 2.649624 -0.972639 1.061990 19 6 0 -5.304879 -1.123488 0.181528 20 6 0 -4.850657 -0.472862 -2.110418 21 6 0 -3.111910 2.667152 1.367492 22 6 0 2.402368 -1.318556 2.368229 23 6 0 -5.723344 -0.901800 -1.122330 24 6 0 3.944635 -0.566128 0.496869 25 6 0 -2.653391 3.757815 -0.355681 26 6 0 5.123532 -0.588517 1.258123 27 6 0 4.012528 -0.142278 -0.838894 28 6 0 6.332672 -0.196633 0.707974 29 6 0 5.216830 0.251328 -1.400566 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632062 0.631934 -1.200408 32 1 0 -1.531293 -2.011217 1.029351 33 1 0 -0.370851 1.027313 1.166607 34 1 0 -1.849756 0.411560 1.941046 35 1 0 -0.150373 -2.115444 -1.698750 36 1 0 -1.797040 -2.689003 -1.360395 37 1 0 -0.407152 -3.490125 -0.606764 38 1 0 -1.063170 1.229306 -1.327849 39 1 0 -2.812914 0.067707 -2.525797 40 1 0 -5.990692 -1.460187 0.949707 41 1 0 -5.210851 -0.312636 -3.120346 42 1 0 -3.526572 2.297242 2.294916 43 1 0 3.085495 -1.356977 3.204661 44 1 0 -2.666586 4.519248 -1.123510 45 1 0 5.103916 -0.920267 2.290928 46 1 0 3.102731 -0.125494 -1.428259 47 1 0 7.237941 -0.218822 1.305220 48 1 0 5.257996 0.578737 -2.434047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128345 4.803023 7 N 5.937862 4.750811 6.550339 2.774373 1.351300 8 N 7.162865 4.990997 6.397777 4.786301 2.189984 9 N 9.353280 12.851139 15.796473 9.550675 11.078808 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837972 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977697 4.400756 5.653843 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832683 6.107911 4.205308 1.342362 22 C 1.712523 6.007417 10.152227 5.143443 5.873029 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137369 5.196567 6.605738 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722207 12.439756 6.561262 7.726161 27 C 4.975673 8.068264 11.082539 4.920065 6.692781 28 C 6.079266 9.998252 13.545098 7.484231 8.744560 29 C 6.293514 9.431191 12.304503 6.089740 7.842756 30 C 6.767551 10.322415 13.489057 7.286215 8.801445 31 C 8.192395 11.712854 14.749166 8.511255 10.037900 32 H 2.768476 2.335639 6.072309 3.304541 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939521 2.532281 5.194759 36 H 4.783734 3.902344 5.447983 3.104780 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461617 6.134074 4.881018 2.132005 43 H 2.447239 6.817472 11.111317 6.188428 6.698279 44 H 8.013484 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692572 12.674613 7.055259 7.966094 46 H 4.905846 7.453323 10.162593 3.997353 6.046905 47 H 6.778647 10.853243 14.536708 8.521256 9.645834 48 H 7.116989 9.911675 12.426767 6.247240 8.153846 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682321 12.665975 0.000000 10 C 3.231406 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427778 1.547233 13 C 4.673093 3.425792 4.413726 11.829571 1.535099 14 C 3.026472 5.382755 7.028211 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928533 2.577940 17 C 5.502027 3.708721 4.733289 12.225790 2.548383 18 C 1.377346 5.984843 7.748971 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226297 3.868046 20 C 6.837347 4.737830 5.279650 13.580007 3.844457 21 C 6.049375 2.198897 1.323978 12.262051 3.605417 22 C 2.314934 6.472795 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499143 14.499885 4.333218 24 C 2.453921 6.697903 8.592393 5.395663 5.551377 25 C 6.390930 1.323776 1.353400 11.713754 4.126992 26 C 3.744086 7.869243 9.650935 4.833086 6.837464 27 C 2.830060 6.511808 8.586799 4.834392 5.615284 28 C 4.878650 8.728070 10.575677 3.510944 7.937049 29 C 4.215344 7.521599 9.610434 3.512008 6.907425 30 C 5.072482 8.577202 10.561816 2.592094 7.972799 31 C 6.467294 9.708457 11.697466 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956699 2.732892 4.161228 9.451448 2.160266 34 H 4.061699 3.303249 3.920119 11.111791 2.194169 35 H 2.797757 5.289830 7.174566 9.319129 2.831702 36 H 4.064220 5.509607 6.985308 11.066974 2.767778 37 H 3.259648 6.386862 7.987359 10.143917 3.502204 38 H 3.785931 1.919978 4.054046 9.718778 1.934198 39 H 5.275929 3.553410 4.964693 11.525922 2.708999 40 H 7.584332 6.075595 5.804475 15.064482 4.730885 41 H 7.579722 5.313031 5.865506 13.991202 4.713961 42 H 6.402703 3.228132 2.152452 12.870196 4.015214 43 H 3.358864 7.332999 8.684138 7.746889 5.836769 44 H 7.093247 2.103200 2.150051 11.871249 4.960903 45 H 4.107998 8.274727 9.898372 5.633975 7.127699 46 H 2.448957 5.778934 7.936984 5.653883 4.836727 47 H 5.845270 9.672705 11.442688 3.493067 8.914869 48 H 4.844357 7.665575 9.815190 3.495149 7.235734 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127585 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181650 6.530931 24 C 4.941258 5.570816 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171910 6.704378 8.343397 6.610262 4.731301 27 C 5.221577 5.827088 7.066206 5.376365 4.121959 28 C 7.363539 7.833028 9.447717 7.685356 5.978772 29 C 6.584060 7.093818 8.336216 6.648820 5.507581 30 C 7.546184 8.008586 9.450225 7.707418 6.308817 31 C 8.920648 9.330608 10.749537 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630705 5.713422 3.427732 5.394067 7.032029 42 H 5.101407 2.874431 3.939330 6.406796 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359224 6.877130 8.609994 6.919052 4.862487 46 H 4.568275 5.232639 6.222523 4.613687 3.713696 47 H 8.303204 8.733006 10.430757 8.661342 6.875693 48 H 7.046915 7.528439 8.586641 6.976535 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309844 6.821780 4.537023 4.997879 22 C 6.661481 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805585 1.470261 9.271655 9.174084 25 C 4.907325 4.345871 7.246306 5.580869 5.079932 26 C 9.131707 9.162864 2.511222 10.497476 10.528290 27 C 8.122973 7.588970 2.482009 9.424335 8.960028 28 C 10.328028 10.157972 3.780523 11.686265 11.536312 29 C 9.444106 8.757722 3.762024 10.728443 10.118430 30 C 10.474148 9.982417 4.273626 11.797280 11.356346 31 C 11.819735 11.200304 5.702437 13.128430 12.564512 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624089 5.471833 5.749616 34 H 2.893106 4.123966 4.788859 4.170149 5.118786 35 H 4.556735 3.846054 4.094835 5.575693 4.996020 36 H 3.357625 3.005541 5.346651 4.139239 3.846868 37 H 4.534872 4.633541 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706030 4.802244 7.096311 4.396609 5.369697 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537628 45 H 9.253820 9.553528 2.745283 10.622329 10.893371 46 H 7.362236 6.631078 2.669138 8.618312 7.990143 47 H 11.258337 11.187215 4.656184 12.625507 12.564446 48 H 9.784749 8.841055 4.629541 11.014224 10.168356 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075059 8.853524 0.000000 24 C 7.810692 2.539040 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934561 0.000000 26 C 8.856288 3.028205 11.109429 1.403498 9.054032 27 C 7.969859 3.776491 9.769565 1.403040 7.738132 28 C 9.891227 4.411627 12.214532 2.425657 9.875138 29 C 9.103090 4.958785 11.004295 2.426308 8.679148 30 C 10.008106 5.219716 12.172678 2.803570 9.708965 31 C 11.232504 6.624899 13.443411 4.232401 10.783099 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648766 3.870787 34 H 2.647583 4.610461 5.110173 6.051156 4.137416 35 H 6.406698 4.867426 5.732643 4.897981 6.524118 36 H 6.152938 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632461 5.935245 5.357781 7.592185 38 H 3.678260 5.671204 5.128457 5.624170 3.141221 39 H 4.690865 7.285080 3.373465 7.429854 4.283894 40 H 5.049441 8.513267 2.162547 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847407 5.545498 42 H 1.081154 6.944905 5.170807 8.200658 3.149823 43 H 7.614239 1.080627 9.824748 2.948847 8.471832 44 H 3.135867 8.483307 6.223467 8.496759 1.081442 45 H 9.012330 2.731844 11.352542 2.165178 9.437414 46 H 7.364568 4.040696 8.865429 2.146876 7.025913 47 H 10.744865 5.071702 13.204331 3.408799 10.789378 48 H 9.427010 5.900525 11.158065 3.409678 8.775887 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520689 8.393764 33 H 5.727785 4.960241 6.829759 6.197960 7.037620 34 H 7.077661 6.511619 8.297138 7.818483 8.630011 35 H 6.236079 4.686414 7.176631 5.873448 7.026262 36 H 7.691749 6.364656 8.751130 7.605362 8.718687 37 H 6.518097 5.549372 7.615829 6.801306 7.744496 38 H 6.947446 5.280438 7.802330 6.356109 7.549511 39 H 8.816794 7.033946 9.704066 8.110280 9.394673 40 H 11.152618 10.246969 12.390331 11.578497 12.591277 41 H 11.227046 9.502882 12.162336 10.583583 11.874605 42 H 9.177518 8.521153 10.292837 9.710274 10.540669 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614956 8.149932 10.323784 8.968843 10.031436 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354981 3.255476 0.000000 34 H 9.991105 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258616 4.745711 0.000000 36 H 9.998109 2.498180 4.714951 4.529435 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313184 4.529720 4.582422 3.541085 40 H 13.949171 4.494020 6.149578 4.651186 6.446163 41 H 13.019938 5.800371 6.602956 6.118750 5.556932 42 H 11.811251 4.913818 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667422 5.392694 5.923643 44 H 11.008146 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841618 5.918635 7.088705 6.704739 46 H 4.597875 5.574044 4.486431 6.013964 3.823055 47 H 2.675311 8.954788 7.711406 9.131697 8.198060 48 H 2.675982 8.049685 6.697004 8.348026 6.086849 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815657 5.592483 6.666627 8.346203 9.352681 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005235 6.735923 7.466536 9.319503 11.188418 46 H 5.530275 4.931011 4.381814 6.019699 9.493496 47 H 9.738489 8.532558 8.828282 10.760040 13.291504 48 H 7.848847 7.210305 6.450121 8.087593 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814443 4.166836 9.292444 0.000000 45 H 11.663855 9.210738 2.258239 10.081042 0.000000 46 H 8.486096 7.979933 4.793828 7.412929 4.297529 47 H 13.212375 11.098865 4.705962 11.244896 2.453102 48 H 10.529118 10.123488 6.345217 8.946739 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687720139 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3354 2945. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 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 0.000000510 -0.000002885 -0.000001884 2 9 0.000000356 -0.000002050 -0.000000433 3 9 -0.000000406 0.000001346 0.000000246 4 8 -0.000000290 0.000001418 0.000000629 5 7 -0.000000104 -0.000000637 0.000002821 6 7 -0.000000139 -0.000000319 -0.000001231 7 7 -0.000000193 0.000000248 0.000003679 8 7 -0.000000148 -0.000000870 0.000005174 9 7 -0.000000526 0.000001998 -0.000000503 10 6 -0.000000165 0.000000068 0.000000179 11 6 0.000000052 -0.000000330 -0.000001421 12 6 0.000000180 -0.000001125 0.000001288 13 6 -0.000000245 0.000000396 0.000000050 14 6 -0.000000122 0.000001001 -0.000002552 15 6 0.000000533 -0.000000882 -0.000001753 16 6 0.000000381 -0.000000553 -0.000000273 17 6 -0.000000185 0.000001817 0.000000807 18 6 -0.000000021 -0.000001138 -0.000001740 19 6 0.000000075 -0.000000402 0.000000072 20 6 -0.000000286 0.000002232 0.000000480 21 6 0.000000473 -0.000001946 0.000003671 22 6 0.000000555 -0.000002614 -0.000001685 23 6 -0.000000186 0.000001080 0.000000212 24 6 0.000000195 -0.000000474 -0.000001244 25 6 0.000000040 0.000000296 0.000004537 26 6 0.000000443 -0.000001277 -0.000001542 27 6 -0.000000217 0.000001058 -0.000001012 28 6 0.000000118 -0.000000654 -0.000001410 29 6 -0.000000237 0.000001694 -0.000000690 30 6 -0.000000266 0.000000785 -0.000000826 31 6 0.000000055 0.000001614 -0.000000888 32 1 0.000000290 -0.000001209 -0.000001837 33 1 0.000000177 -0.000001336 0.000001319 34 1 0.000000416 -0.000002202 0.000000889 35 1 -0.000000301 0.000001837 -0.000002198 36 1 -0.000000169 0.000001436 -0.000002512 37 1 -0.000000026 0.000000634 -0.000003697 38 1 -0.000000263 0.000001364 0.000001644 39 1 -0.000000571 0.000002684 0.000000759 40 1 0.000000194 -0.000001248 -0.000000297 41 1 -0.000000652 0.000003294 0.000000787 42 1 0.000000410 -0.000002604 0.000003288 43 1 0.000000724 -0.000003495 -0.000001980 44 1 -0.000000370 0.000001214 0.000005621 45 1 0.000000468 -0.000002447 -0.000001955 46 1 -0.000000309 0.000001645 -0.000000647 47 1 0.000000265 -0.000001291 -0.000001618 48 1 -0.000000511 0.000002829 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000056 Search for a local minimum. Step number 130 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 130 DE= 2.50D-11 DEPred=-3.30D-12 R=-7.59D+00 Trust test=-7.59D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.45887922D-12. 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=T Rises=F RFO-DIIS coefs: 0.48236 0.51764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.495411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717533 2.571043 2 9 0 -3.569025 -1.119688 1.742121 3 9 0 -7.011743 -1.113253 -1.426512 4 8 0 -0.871373 0.273059 -1.265551 5 7 0 -2.120331 2.042583 0.712807 6 7 0 1.547396 -1.021880 0.237521 7 7 0 -1.811951 2.737049 -0.404614 8 7 0 -3.473014 3.764852 0.721289 9 7 0 8.646049 0.961568 -1.665545 10 6 0 -1.558781 -0.215590 -0.141352 11 6 0 -0.888445 -1.567465 0.263006 12 6 0 -1.430077 0.804266 1.015047 13 6 0 -3.037042 -0.461443 -0.474261 14 6 0 -0.806242 -2.524844 -0.929105 15 6 0 0.476069 -1.387609 0.873752 16 6 0 -3.968787 -0.897415 0.469187 17 6 0 -3.518168 -0.259384 -1.770198 18 6 0 2.649624 -0.972637 1.061991 19 6 0 -5.304879 -1.123490 0.181524 20 6 0 -4.850654 -0.472863 -2.110422 21 6 0 -3.111914 2.667152 1.367492 22 6 0 2.402369 -1.318552 2.368231 23 6 0 -5.723342 -0.901802 -1.122334 24 6 0 3.944636 -0.566127 0.496868 25 6 0 -2.653393 3.757815 -0.355680 26 6 0 5.123534 -0.588522 1.258120 27 6 0 4.012527 -0.142273 -0.838894 28 6 0 6.332674 -0.196640 0.707970 29 6 0 5.216829 0.251332 -1.400566 30 6 0 6.386791 0.227276 -0.628473 31 6 0 7.632062 0.631931 -1.200412 32 1 0 -1.531292 -2.011215 1.029354 33 1 0 -0.370854 1.027315 1.166611 34 1 0 -1.849759 0.411560 1.941048 35 1 0 -0.150373 -2.115444 -1.698747 36 1 0 -1.797040 -2.689004 -1.360391 37 1 0 -0.407150 -3.490124 -0.606760 38 1 0 -1.063169 1.229307 -1.327846 39 1 0 -2.812910 0.067707 -2.525797 40 1 0 -5.990693 -1.460189 0.949702 41 1 0 -5.210846 -0.312637 -3.120350 42 1 0 -3.526577 2.297241 2.294915 43 1 0 3.085497 -1.356970 3.204662 44 1 0 -2.666588 4.519248 -1.123509 45 1 0 5.103919 -0.920276 2.290924 46 1 0 3.102729 -0.125485 -1.428256 47 1 0 7.237944 -0.218833 1.305214 48 1 0 5.257994 0.578744 -2.434047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437684 0.000000 3 F 8.751025 4.678952 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081996 3.627418 6.201766 2.933430 0.000000 6 N 2.562443 5.333962 8.719875 3.128344 4.803025 7 N 5.937860 4.750810 6.550339 2.774373 1.351300 8 N 7.162865 4.990996 6.397778 4.786302 2.189984 9 N 9.353280 12.851142 15.796470 9.550673 11.078813 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918842 14 C 3.914423 4.091806 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305045 16 C 5.229854 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257460 9.977697 4.400753 5.653845 19 C 6.535792 2.334237 2.345053 4.868300 4.521905 20 C 7.404427 4.111331 2.355449 4.135805 4.663985 21 C 5.965189 3.832682 6.107912 4.205308 1.342362 22 C 1.712523 6.007421 10.152228 5.143440 5.873029 23 C 7.496827 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636241 11.137369 5.196565 6.605742 25 C 7.079825 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722211 12.439757 6.561261 7.726167 27 C 4.975673 8.068265 11.082537 4.920062 6.692781 28 C 6.079266 9.998256 13.545098 7.484230 8.744566 29 C 6.293514 9.431193 12.304501 6.089737 7.842757 30 C 6.767551 10.322418 13.489055 7.286214 8.801449 31 C 8.192395 11.712857 14.749163 8.511254 10.037904 32 H 2.768476 2.335640 6.072311 3.304541 4.108582 33 H 3.280474 3.894757 7.443637 2.595155 2.073012 34 H 3.418390 2.310880 6.349141 3.355398 2.059616 35 H 4.381663 4.951594 6.939517 2.532281 5.194759 36 H 4.783735 3.902341 5.447981 3.104782 5.175962 37 H 3.818121 4.597136 7.066977 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437884 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937101 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871827 3.461616 6.134075 4.881018 2.132005 43 H 2.447239 6.817477 11.111320 6.188426 6.698279 44 H 8.013483 6.389353 7.120201 4.612277 3.131186 45 H 4.435787 8.692578 12.674614 7.055258 7.966102 46 H 4.905846 7.453323 10.162590 3.997349 6.046902 47 H 6.778647 10.853248 14.536708 8.521256 9.645841 48 H 7.116989 9.911676 12.426763 6.247237 8.153846 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682324 12.665981 0.000000 10 C 3.231406 2.975143 4.500261 10.384961 0.000000 11 C 2.496324 4.452799 5.943367 10.050965 1.562185 12 C 3.578366 2.428357 3.609010 10.427782 1.547233 13 C 4.673093 3.425791 4.413726 11.829570 1.535099 14 C 3.026471 5.382755 7.028210 10.101644 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928534 2.577940 17 C 5.502025 3.708721 4.733289 12.225787 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226297 3.868046 20 C 6.837345 4.737830 5.279650 13.580003 3.844457 21 C 6.049377 2.198897 1.323978 12.262056 3.605417 22 C 2.314934 6.472794 7.941885 7.775206 4.817182 23 C 7.397787 5.390300 5.499144 14.499883 4.333218 24 C 2.453921 6.697905 8.592396 5.395662 5.551378 25 C 6.390931 1.323776 1.353400 11.713758 4.126992 26 C 3.744086 7.869248 9.650942 4.833086 6.837465 27 C 2.830061 6.511807 8.586799 4.834392 5.615283 28 C 4.878650 8.728075 10.575685 3.510944 7.937050 29 C 4.215345 7.521599 9.610435 3.512008 6.907425 30 C 5.072483 8.577205 10.561821 2.592094 7.972800 31 C 6.467294 9.708460 11.697472 1.163263 9.290398 32 H 3.329280 4.968002 6.101486 10.939753 2.143730 33 H 2.956702 2.732892 4.161228 9.451453 2.160266 34 H 4.061702 3.303249 3.920118 11.111796 2.194169 35 H 2.797756 5.289831 7.174566 9.319128 2.831702 36 H 4.064219 5.509608 6.985308 11.066973 2.767779 37 H 3.259646 6.386862 7.987359 10.143915 3.502204 38 H 3.785930 1.919979 4.054047 9.718778 1.934199 39 H 5.275926 3.553410 4.964693 11.525917 2.708999 40 H 7.584333 6.075595 5.804475 15.064483 4.730885 41 H 7.579720 5.313030 5.865506 13.991197 4.713960 42 H 6.402706 3.228132 2.152452 12.870202 4.015214 43 H 3.358864 7.332998 8.684139 7.746889 5.836769 44 H 7.093248 2.103200 2.150051 11.871253 4.960903 45 H 4.107997 8.274733 9.898381 5.633975 7.127701 46 H 2.448958 5.778929 7.936980 5.653883 4.836725 47 H 5.845270 9.672711 11.442698 3.493067 8.914871 48 H 4.844358 7.665573 9.815189 3.495149 7.235733 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632394 4.921107 18 C 3.675613 4.450118 5.912661 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806242 2.442609 4.686512 6.173818 21 C 4.908735 2.534391 3.631221 6.127585 5.436771 22 C 3.914509 4.585314 6.196902 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181648 6.530931 24 C 4.941258 5.570819 7.049672 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146578 26 C 6.171909 6.704383 8.343398 6.610260 4.731301 27 C 5.221578 5.827089 7.066204 5.376366 4.121960 28 C 7.363539 7.833033 9.447718 7.685354 5.978772 29 C 6.584061 7.093820 8.336214 6.648820 5.507582 30 C 7.546184 8.008590 9.450225 7.707417 6.308817 31 C 8.920648 9.330612 10.749537 9.013535 7.719387 32 H 1.094283 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762284 3.871993 2.130501 3.646569 4.948966 40 H 5.149368 5.092273 3.427713 5.616221 6.467615 41 H 5.630705 5.713422 3.427732 5.394066 7.032028 42 H 5.101406 2.874430 3.939330 6.406796 5.623077 43 H 4.948722 5.464042 7.198745 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359223 6.877137 8.609996 6.919048 4.862486 46 H 4.568275 5.232638 6.222520 4.613689 3.713697 47 H 8.303204 8.733012 10.430758 8.661338 6.875692 48 H 7.046915 7.528440 8.586639 6.976537 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824345 0.000000 19 C 1.385280 2.783564 8.004505 0.000000 20 C 2.759042 1.391705 8.158930 2.425417 0.000000 21 C 3.774562 4.309844 6.821783 4.537023 4.997879 22 C 6.661483 7.300767 1.373701 8.013826 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805583 1.470261 9.271656 9.174081 25 C 4.907325 4.345871 7.246307 5.580869 5.079932 26 C 9.131710 9.162863 2.511223 10.497477 10.528289 27 C 8.122972 7.588966 2.482009 9.424334 8.960024 28 C 10.328030 10.157970 3.780524 11.686267 11.536310 29 C 9.444105 8.757719 3.762024 10.728442 10.118426 30 C 10.474148 9.982415 4.273626 11.797280 11.356343 31 C 11.819736 11.200301 5.702437 13.128430 12.564509 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893107 4.123967 4.788862 4.170150 5.118786 35 H 4.556733 3.846051 4.094834 5.575690 4.996017 36 H 3.357623 3.005541 5.346650 4.139235 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577596 38 H 4.024287 2.904978 4.934036 5.079956 4.225499 39 H 3.352229 1.084116 6.617690 3.867615 2.148756 40 H 2.153071 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928301 3.401278 1.084143 42 H 3.706030 4.802245 7.096314 4.396610 5.369697 43 H 7.580035 8.340403 2.220076 8.921450 9.592405 44 H 5.794191 4.896808 7.949801 6.364290 5.537628 45 H 9.253823 9.553527 2.745283 10.622331 10.893371 46 H 7.362235 6.631073 2.669138 8.618310 7.990138 47 H 11.258340 11.187214 4.656184 12.625509 12.564445 48 H 9.784748 8.841051 4.629541 11.014222 10.168352 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075059 8.853525 0.000000 24 C 7.810696 2.539041 9.808378 0.000000 25 C 2.090242 7.664850 5.632440 7.934564 0.000000 26 C 8.856296 3.028205 11.109429 1.403498 9.054037 27 C 7.969859 3.776491 9.769563 1.403040 7.738131 28 C 9.891234 4.411627 12.214532 2.425657 9.875144 29 C 9.103092 4.958785 11.004293 2.426308 8.679148 30 C 10.008111 5.219716 12.172676 2.803570 9.708968 31 C 11.232510 6.624898 13.443409 4.232401 10.783103 32 H 4.949729 4.212607 4.840852 5.688374 6.038140 33 H 3.200442 3.825931 6.132690 4.648770 3.870787 34 H 2.647582 4.610463 5.110173 6.051160 4.137416 35 H 6.406697 4.867426 5.732640 4.897980 6.524118 36 H 6.152938 5.780640 4.320487 6.397097 6.580597 37 H 7.008956 4.632461 5.935244 5.357779 7.592185 38 H 3.678261 5.671201 5.128457 5.624169 3.141222 39 H 4.690865 7.285078 3.373465 7.429851 4.283894 40 H 5.049441 8.513270 2.162547 9.985748 6.330020 41 H 5.781469 9.439143 2.145188 9.847404 5.545498 42 H 1.081154 6.944907 5.170807 8.200663 3.149823 43 H 7.614240 1.080628 9.824750 2.948847 8.471831 44 H 3.135868 8.483306 6.223467 8.496761 1.081442 45 H 9.012340 2.731844 11.352544 2.165178 9.437422 46 H 7.364565 4.040696 8.865426 2.146876 7.025908 47 H 10.744875 5.071702 13.204331 3.408799 10.789386 48 H 9.427010 5.900525 11.158062 3.409678 8.775885 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809045 6.141435 8.077000 7.520689 8.393764 33 H 5.727792 4.960243 6.829766 6.197963 7.037624 34 H 7.077667 6.511621 8.297144 7.818486 8.630015 35 H 6.236076 4.686415 7.176629 5.873448 7.026261 36 H 7.691746 6.364657 8.751128 7.605363 8.718686 37 H 6.518093 5.549373 7.615825 6.801306 7.744493 38 H 6.947447 5.280435 7.802331 6.356107 7.549510 39 H 8.816792 7.033941 9.704063 8.110276 9.394669 40 H 11.152621 10.246969 12.390333 11.578497 12.591278 41 H 11.227044 9.502877 12.162333 10.583578 11.874601 42 H 9.177527 8.521155 10.292846 9.710277 10.540675 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614961 8.149930 10.323790 8.968842 10.031439 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398406 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354986 3.255475 0.000000 34 H 9.991109 2.608150 1.779345 0.000000 35 H 8.268174 3.059467 4.258617 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529434 1.776222 37 H 9.053877 2.475427 4.853186 4.878072 1.774293 38 H 8.716659 4.034416 2.596616 3.460217 3.486850 39 H 10.543835 4.313185 4.529720 4.582423 3.541083 40 H 13.949172 4.494022 6.149578 4.651187 6.446160 41 H 13.019933 5.800373 6.602956 6.118750 5.556928 42 H 11.811257 4.913817 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667422 5.392696 5.923644 44 H 11.008149 6.969266 4.765359 5.189587 7.119086 45 H 4.581515 6.841617 5.918642 7.088712 6.704736 46 H 4.597875 5.574045 4.486430 6.013964 3.823058 47 H 2.675311 8.954788 7.711413 9.131704 8.198057 48 H 2.675982 8.049686 6.697005 8.348027 6.086851 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160636 4.704099 2.417849 0.000000 40 H 4.942999 6.141592 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359049 4.690388 43 H 6.815657 5.592483 6.666625 8.346201 9.352685 44 H 7.264374 8.337993 3.665573 4.669479 7.148535 45 H 8.005231 6.735916 7.466537 9.319501 11.188422 46 H 5.530277 4.931014 4.381809 6.019693 9.493494 47 H 9.738486 8.532552 8.828283 10.760038 13.291507 48 H 7.848848 7.210307 6.450118 8.087588 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814443 4.166837 9.292443 0.000000 45 H 11.663853 9.210749 2.258240 10.081049 0.000000 46 H 8.486090 7.979931 4.793828 7.412923 4.297529 47 H 13.212372 11.098876 4.705962 11.244904 2.453102 48 H 10.529112 10.123488 6.345216 8.946736 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687318244 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2134 1088. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3493 3063. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 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 0.000000567 -0.000002856 -0.000001971 2 9 0.000000397 -0.000002057 -0.000000400 3 9 -0.000000225 0.000001379 0.000000290 4 8 -0.000000247 0.000001352 0.000000546 5 7 0.000000090 -0.000000923 0.000002830 6 7 0.000000109 -0.000000239 -0.000001338 7 7 -0.000000120 0.000000411 0.000003419 8 7 0.000000082 -0.000000937 0.000004959 9 7 -0.000000289 0.000002078 -0.000000611 10 6 0.000000004 0.000000087 0.000000168 11 6 0.000000084 -0.000000334 -0.000001463 12 6 0.000000196 -0.000001221 0.000001271 13 6 -0.000000044 0.000000442 0.000000213 14 6 -0.000000119 0.000000975 -0.000002536 15 6 0.000000186 -0.000000993 -0.000001528 16 6 0.000000064 -0.000000663 -0.000000068 17 6 -0.000000379 0.000001849 0.000000470 18 6 0.000000247 -0.000001134 -0.000001487 19 6 0.000000053 -0.000000365 -0.000000094 20 6 -0.000000440 0.000002179 0.000000566 21 6 0.000000168 -0.000001535 0.000003652 22 6 0.000000528 -0.000002589 -0.000001848 23 6 -0.000000185 0.000001072 0.000000249 24 6 0.000000126 -0.000000469 -0.000001320 25 6 -0.000000227 0.000000319 0.000004860 26 6 0.000000328 -0.000001268 -0.000001575 27 6 -0.000000132 0.000001024 -0.000000921 28 6 0.000000166 -0.000000577 -0.000001558 29 6 -0.000000131 0.000001662 -0.000000591 30 6 -0.000000037 0.000000875 -0.000000987 31 6 -0.000000584 0.000001405 -0.000000592 32 1 0.000000254 -0.000001206 -0.000001822 33 1 0.000000225 -0.000001330 0.000001309 34 1 0.000000374 -0.000002234 0.000000941 35 1 -0.000000279 0.000001863 -0.000002219 36 1 -0.000000209 0.000001434 -0.000002525 37 1 -0.000000029 0.000000640 -0.000003687 38 1 -0.000000317 0.000001422 0.000001703 39 1 -0.000000502 0.000002707 0.000000727 40 1 0.000000241 -0.000001232 -0.000000320 41 1 -0.000000616 0.000003299 0.000000810 42 1 0.000000404 -0.000002669 0.000003367 43 1 0.000000678 -0.000003493 -0.000002049 44 1 -0.000000340 0.000001127 0.000005664 45 1 0.000000472 -0.000002426 -0.000001944 46 1 -0.000000298 0.000001630 -0.000000664 47 1 0.000000235 -0.000001277 -0.000001599 48 1 -0.000000528 0.000002795 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000030 Search for a local minimum. Step number 131 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 131 DE= -9.09D-12 DEPred=-2.50D-12 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.13993824D-13. 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=T Rises=F RFO-DIIS coefs: 0.57690 0.42310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 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0.00000 1.92750 A55 2.14419 -0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07194 0.00000 -0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 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0.00000 1.06248 D62 -1.02615 -0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 -0.00000 0.00000 0.00000 0.00000 1.93420 D64 -1.23864 -0.00000 0.00000 0.00000 0.00000 -1.23864 D65 -2.16755 -0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94280 0.00000 0.00000 0.00000 0.00000 0.94280 D67 -0.10384 -0.00000 0.00000 0.00000 0.00000 -0.10384 D68 3.00651 0.00000 0.00000 0.00000 0.00000 3.00651 D69 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 -0.00000 -0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 -0.00000 -0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13852 D78 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 -0.00000 0.00000 0.00000 0.00000 0.00214 D80 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3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.958284D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717538 2.571041 2 9 0 -3.569023 -1.119687 1.742122 3 9 0 -7.011745 -1.113250 -1.426507 4 8 0 -0.871374 0.273057 -1.265553 5 7 0 -2.120328 2.042583 0.712805 6 7 0 1.547396 -1.021881 0.237520 7 7 0 -1.811949 2.737047 -0.404617 8 7 0 -3.473009 3.764853 0.721288 9 7 0 8.646047 0.961575 -1.665541 10 6 0 -1.558781 -0.215591 -0.141354 11 6 0 -0.888445 -1.567466 0.263005 12 6 0 -1.430075 0.804265 1.015045 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806243 -2.524846 -0.929106 15 6 0 0.476068 -1.387611 0.873751 16 6 0 -3.968786 -0.897414 0.469188 17 6 0 -3.518170 -0.259385 -1.770198 18 6 0 2.649624 -0.972639 1.061990 19 6 0 -5.304879 -1.123487 0.181527 20 6 0 -4.850656 -0.472863 -2.110419 21 6 0 -3.111909 2.667153 1.367491 22 6 0 2.402369 -1.318556 2.368230 23 6 0 -5.723343 -0.901800 -1.122331 24 6 0 3.944635 -0.566128 0.496869 25 6 0 -2.653390 3.757815 -0.355682 26 6 0 5.123532 -0.588521 1.258122 27 6 0 4.012526 -0.142273 -0.838893 28 6 0 6.332673 -0.196637 0.707972 29 6 0 5.216828 0.251333 -1.400565 30 6 0 6.386790 0.227279 -0.628471 31 6 0 7.632061 0.631936 -1.200408 32 1 0 -1.531293 -2.011216 1.029353 33 1 0 -0.370851 1.027313 1.166607 34 1 0 -1.849756 0.411560 1.941046 35 1 0 -0.150374 -2.115447 -1.698748 36 1 0 -1.797041 -2.689005 -1.360393 37 1 0 -0.407152 -3.490126 -0.606761 38 1 0 -1.063169 1.229304 -1.327849 39 1 0 -2.812913 0.067706 -2.525798 40 1 0 -5.990692 -1.460185 0.949706 41 1 0 -5.210849 -0.312637 -3.120347 42 1 0 -3.526571 2.297243 2.294916 43 1 0 3.085496 -1.356977 3.204661 44 1 0 -2.666585 4.519248 -1.123512 45 1 0 5.103917 -0.920274 2.290925 46 1 0 3.102729 -0.125487 -1.428256 47 1 0 7.237942 -0.218828 1.305217 48 1 0 5.257994 0.578745 -2.434045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678952 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201766 2.933430 0.000000 6 N 2.562443 5.333961 8.719876 3.128344 4.803023 7 N 5.937863 4.750810 6.550338 2.774373 1.351300 8 N 7.162866 4.990996 6.397778 4.786302 2.189984 9 N 9.353280 12.851139 15.796471 9.550673 11.078807 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678394 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419866 2.918842 14 C 3.914422 4.091808 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257457 9.977697 4.400754 5.653843 19 C 6.535791 2.334237 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663985 21 C 5.965191 3.832682 6.107912 4.205309 1.342362 22 C 1.712523 6.007419 10.152227 5.143442 5.873030 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636239 11.137369 5.196566 6.605738 25 C 7.079827 5.387874 6.623383 4.018331 2.089938 26 C 4.704441 8.722209 12.439757 6.561261 7.726163 27 C 4.975673 8.068263 11.082538 4.920063 6.692777 28 C 6.079266 9.998253 13.545098 7.484230 8.744561 29 C 6.293514 9.431191 12.304502 6.089737 7.842753 30 C 6.767551 10.322415 13.489056 7.286214 8.801444 31 C 8.192395 11.712854 14.749164 8.511253 10.037898 32 H 2.768475 2.335639 6.072310 3.304541 4.108583 33 H 3.280477 3.894757 7.443637 2.595155 2.073012 34 H 3.418391 2.310880 6.349141 3.355398 2.059616 35 H 4.381662 4.951595 6.939520 2.532281 5.194759 36 H 4.783734 3.902343 5.447983 3.104780 5.175962 37 H 3.818119 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871828 3.461617 6.134076 4.881019 2.132005 43 H 2.447239 6.817474 11.111319 6.188428 6.698280 44 H 8.013485 6.389353 7.120200 4.612277 3.131186 45 H 4.435787 8.692574 12.674613 7.055259 7.966098 46 H 4.905846 7.453322 10.162592 3.997349 6.046900 47 H 6.778647 10.853245 14.536708 8.521256 9.645836 48 H 7.116989 9.911674 12.426765 6.247237 8.153841 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682319 12.665972 0.000000 10 C 3.231405 2.975143 4.500262 10.384959 0.000000 11 C 2.496324 4.452799 5.943368 10.050965 1.562185 12 C 3.578363 2.428357 3.609010 10.427777 1.547233 13 C 4.673093 3.425791 4.413726 11.829570 1.535099 14 C 3.026472 5.382755 7.028211 10.101646 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315645 4.695325 12.928532 2.577940 17 C 5.502026 3.708721 4.733290 12.225788 2.548383 18 C 1.377346 5.984843 7.748971 6.865691 4.442052 19 C 6.853256 5.239070 5.248138 14.226296 3.868046 20 C 6.837346 4.737829 5.279651 13.580005 3.844457 21 C 6.049374 2.198897 1.323978 12.262048 3.605417 22 C 2.314934 6.472795 7.941885 7.775206 4.817182 23 C 7.397787 5.390300 5.499144 14.499884 4.333218 24 C 2.453921 6.697903 8.592392 5.395662 5.551377 25 C 6.390929 1.323776 1.353400 11.713752 4.126992 26 C 3.744087 7.869245 9.650937 4.833085 6.837464 27 C 2.830061 6.511805 8.586795 4.834392 5.615282 28 C 4.878650 8.728071 10.575678 3.510943 7.937049 29 C 4.215345 7.521595 9.610429 3.512008 6.907424 30 C 5.072483 8.577201 10.561814 2.592093 7.972798 31 C 6.467294 9.708455 11.697464 1.163263 9.290396 32 H 3.329280 4.968002 6.101486 10.939753 2.143730 33 H 2.956699 2.732892 4.161228 9.451447 2.160266 34 H 4.061699 3.303249 3.920119 11.111790 2.194169 35 H 2.797757 5.289831 7.174567 9.319130 2.831702 36 H 4.064220 5.509607 6.985309 11.066975 2.767779 37 H 3.259648 6.386862 7.987360 10.143919 3.502204 38 H 3.785930 1.919979 4.054047 9.718776 1.934199 39 H 5.275928 3.553410 4.964694 11.525919 2.708999 40 H 7.584332 6.075595 5.804475 15.064481 4.730885 41 H 7.579721 5.313030 5.865507 13.991200 4.713960 42 H 6.402702 3.228131 2.152452 12.870193 4.015214 43 H 3.358864 7.333000 8.684139 7.746889 5.836770 44 H 7.093246 2.103200 2.150051 11.871246 4.960903 45 H 4.107997 8.274730 9.898376 5.633975 7.127700 46 H 2.448958 5.778927 7.936978 5.653883 4.836725 47 H 5.845270 9.672707 11.442690 3.493067 8.914870 48 H 4.844358 7.665569 9.815184 3.495148 7.235732 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450116 5.912661 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631222 6.127586 5.436771 22 C 3.914509 4.585314 6.196902 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570816 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171910 6.704380 8.343398 6.610262 4.731301 27 C 5.221578 5.827086 7.066205 5.376367 4.121960 28 C 7.363539 7.833029 9.447717 7.685356 5.978772 29 C 6.584061 7.093816 8.336214 6.648822 5.507582 30 C 7.546184 8.008585 9.450224 7.707418 6.308817 31 C 8.920648 9.330607 10.749536 9.013537 7.719387 32 H 1.094283 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236646 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745892 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646569 4.948967 40 H 5.149368 5.092273 3.427713 5.616222 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101407 2.874430 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198745 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359224 6.877133 8.609995 6.919050 4.862486 46 H 4.568275 5.232635 6.222521 4.613690 3.713696 47 H 8.303204 8.733008 10.430758 8.661341 6.875692 48 H 7.046915 7.528436 8.586639 6.976538 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824346 0.000000 19 C 1.385280 2.783564 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425418 0.000000 21 C 3.774563 4.309845 6.821780 4.537023 4.997880 22 C 6.661482 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805584 1.470261 9.271655 9.174082 25 C 4.907325 4.345871 7.246306 5.580869 5.079933 26 C 9.131708 9.162864 2.511223 10.497476 10.528290 27 C 8.122972 7.588968 2.482009 9.424334 8.960026 28 C 10.328028 10.157971 3.780524 11.686265 11.536311 29 C 9.444105 8.757720 3.762024 10.728442 10.118428 30 C 10.474147 9.982416 4.273626 11.797279 11.356345 31 C 11.819734 11.200302 5.702437 13.128429 12.564510 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624089 5.471833 5.749616 34 H 2.893107 4.123967 4.788859 4.170150 5.118786 35 H 4.556735 3.846053 4.094834 5.575692 4.996019 36 H 3.357625 3.005541 5.346651 4.139238 3.846867 37 H 4.534872 4.633541 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934037 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153071 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706031 4.802246 7.096310 4.396611 5.369699 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949800 6.364289 5.537628 45 H 9.253821 9.553527 2.745283 10.622330 10.893371 46 H 7.362234 6.631075 2.669138 8.618310 7.990140 47 H 11.258338 11.187214 4.656184 12.625507 12.564446 48 H 9.784748 8.841053 4.629541 11.014223 10.168354 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075060 8.853524 0.000000 24 C 7.810692 2.539041 9.808378 0.000000 25 C 2.090242 7.664851 5.632440 7.934561 0.000000 26 C 8.856290 3.028205 11.109429 1.403498 9.054033 27 C 7.969855 3.776491 9.769564 1.403040 7.738128 28 C 9.891228 4.411627 12.214532 2.425657 9.875139 29 C 9.103087 4.958785 11.004294 2.426308 8.679143 30 C 10.008104 5.219716 12.172676 2.803570 9.708963 31 C 11.232502 6.624898 13.443409 4.232400 10.783097 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200442 3.825931 6.132690 4.648766 3.870787 34 H 2.647582 4.610462 5.110173 6.051156 4.137416 35 H 6.406698 4.867426 5.732642 4.897981 6.524118 36 H 6.152939 5.780639 4.320489 6.397098 6.580597 37 H 7.008956 4.632461 5.935245 5.357781 7.592185 38 H 3.678261 5.671203 5.128457 5.624169 3.141222 39 H 4.690866 7.285080 3.373465 7.429852 4.283895 40 H 5.049441 8.513268 2.162547 9.985746 6.330020 41 H 5.781470 9.439144 2.145188 9.847406 5.545498 42 H 1.081154 6.944905 5.170808 8.200658 3.149823 43 H 7.614239 1.080628 9.824749 2.948847 8.471833 44 H 3.135868 8.483308 6.223466 8.496759 1.081442 45 H 9.012334 2.731844 11.352543 2.165178 9.437419 46 H 7.364562 4.040696 8.865427 2.146876 7.025906 47 H 10.744868 5.071702 13.204331 3.408799 10.789380 48 H 9.427004 5.900525 11.158063 3.409678 8.775880 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141435 8.077000 7.520689 8.393764 33 H 5.727787 4.960238 6.829761 6.197957 7.037619 34 H 7.077662 6.511617 8.297139 7.818481 8.630010 35 H 6.236078 4.686416 7.176630 5.873450 7.026263 36 H 7.691748 6.364658 8.751130 7.605364 8.718687 37 H 6.518096 5.549375 7.615828 6.801309 7.744497 38 H 6.947447 5.280435 7.802330 6.356106 7.549509 39 H 8.816793 7.033943 9.704065 8.110278 9.394671 40 H 11.152619 10.246969 12.390332 11.578497 12.591277 41 H 11.227045 9.502879 12.162335 10.583580 11.874603 42 H 9.177520 8.521150 10.292838 9.710271 10.540668 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614958 8.149927 10.323785 8.968838 10.031434 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354980 3.255476 0.000000 34 H 9.991104 2.608150 1.779345 0.000000 35 H 8.268176 3.059467 4.258616 4.745710 0.000000 36 H 9.998110 2.498180 4.714951 4.529435 1.776222 37 H 9.053881 2.475426 4.853185 4.878072 1.774293 38 H 8.716657 4.034416 2.596616 3.460217 3.486850 39 H 10.543836 4.313184 4.529720 4.582423 3.541085 40 H 13.949171 4.494021 6.149578 4.651187 6.446162 41 H 13.019936 5.800372 6.602956 6.118750 5.556931 42 H 11.811249 4.913818 3.583905 2.548084 6.842506 43 H 6.635635 5.145360 4.667423 5.392695 5.923643 44 H 11.008143 6.969266 4.765359 5.189588 7.119086 45 H 4.581515 6.841618 5.918638 7.088708 6.704737 46 H 4.597875 5.574045 4.486426 6.013961 3.823059 47 H 2.675310 8.954788 7.711408 9.131699 8.198059 48 H 2.675982 8.049686 6.697000 8.348023 6.086852 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160635 4.704099 2.417849 0.000000 40 H 4.943002 6.141593 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359050 4.690389 43 H 6.815657 5.592482 6.666627 8.346203 9.352682 44 H 7.264373 8.337994 3.665573 4.669480 7.148534 45 H 8.005233 6.735920 7.466537 9.319502 11.188420 46 H 5.530278 4.931016 4.381809 6.019696 9.493494 47 H 9.738488 8.532556 8.828282 10.760039 13.291505 48 H 7.848849 7.210310 6.450117 8.087590 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814443 4.166836 9.292445 0.000000 45 H 11.663854 9.210742 2.258240 10.081046 0.000000 46 H 8.486093 7.979928 4.793828 7.412922 4.297529 47 H 13.212373 11.098868 4.705962 11.244898 2.453102 48 H 10.529115 10.123482 6.345216 8.946732 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687962303 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3127 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2923 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 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 0.000000553 -0.000002833 -0.000001945 2 9 0.000000370 -0.000002059 -0.000000420 3 9 -0.000000252 0.000001360 0.000000263 4 8 -0.000000241 0.000001369 0.000000575 5 7 0.000000108 -0.000000901 0.000002811 6 7 0.000000057 -0.000000290 -0.000001341 7 7 -0.000000112 0.000000420 0.000003515 8 7 0.000000038 -0.000000939 0.000004928 9 7 -0.000000269 0.000002049 -0.000000639 10 6 -0.000000027 0.000000090 0.000000174 11 6 0.000000098 -0.000000350 -0.000001449 12 6 0.000000190 -0.000001196 0.000001283 13 6 -0.000000078 0.000000431 0.000000207 14 6 -0.000000119 0.000000991 -0.000002537 15 6 0.000000222 -0.000000956 -0.000001565 16 6 0.000000123 -0.000000650 -0.000000087 17 6 -0.000000355 0.000001859 0.000000515 18 6 0.000000231 -0.000001140 -0.000001516 19 6 0.000000060 -0.000000384 -0.000000083 20 6 -0.000000412 0.000002190 0.000000550 21 6 0.000000180 -0.000001619 0.000003646 22 6 0.000000507 -0.000002573 -0.000001827 23 6 -0.000000188 0.000001072 0.000000260 24 6 0.000000098 -0.000000467 -0.000001327 25 6 -0.000000191 0.000000327 0.000004833 26 6 0.000000394 -0.000001267 -0.000001559 27 6 -0.000000120 0.000001066 -0.000000965 28 6 0.000000189 -0.000000560 -0.000001681 29 6 -0.000000039 0.000001669 -0.000000530 30 6 0.000000016 0.000000883 -0.000001006 31 6 -0.000000739 0.000001375 -0.000000505 32 1 0.000000263 -0.000001206 -0.000001824 33 1 0.000000213 -0.000001326 0.000001314 34 1 0.000000378 -0.000002227 0.000000930 35 1 -0.000000285 0.000001859 -0.000002221 36 1 -0.000000203 0.000001434 -0.000002521 37 1 -0.000000025 0.000000639 -0.000003692 38 1 -0.000000303 0.000001416 0.000001679 39 1 -0.000000509 0.000002713 0.000000739 40 1 0.000000235 -0.000001243 -0.000000317 41 1 -0.000000619 0.000003300 0.000000807 42 1 0.000000391 -0.000002673 0.000003364 43 1 0.000000693 -0.000003489 -0.000002028 44 1 -0.000000341 0.000001142 0.000005662 45 1 0.000000466 -0.000002440 -0.000001930 46 1 -0.000000311 0.000001641 -0.000000656 47 1 0.000000210 -0.000001298 -0.000001601 48 1 -0.000000547 0.000002792 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005662 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000053 Search for a local minimum. Step number 132 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 132 Trust test= 0.00D+00 RLast= 8.32D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.46059825D-12. 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=T Rises=F RFO-DIIS coefs: 0.49230 0.50770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 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0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.236367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749369 -1.717497 2.571052 2 9 0 -3.569033 -1.119703 1.742111 3 9 0 -7.011730 -1.113267 -1.426545 4 8 0 -0.871370 0.273082 -1.265533 5 7 0 -2.120353 2.042584 0.712828 6 7 0 1.547402 -1.021873 0.237522 7 7 0 -1.811967 2.737062 -0.404584 8 7 0 -3.473054 3.764839 0.721309 9 7 0 8.646064 0.961509 -1.665574 10 6 0 -1.558782 -0.215579 -0.141343 11 6 0 -0.888440 -1.567453 0.263011 12 6 0 -1.430092 0.804270 1.015065 13 6 0 -3.037040 -0.461438 -0.474263 14 6 0 -0.806234 -2.524827 -0.929103 15 6 0 0.476073 -1.387593 0.873756 16 6 0 -3.968788 -0.897423 0.469176 17 6 0 -3.518159 -0.259373 -1.770201 18 6 0 2.649629 -0.972623 1.061992 19 6 0 -5.304876 -1.123505 0.181503 20 6 0 -4.850640 -0.472858 -2.110435 21 6 0 -3.111950 2.667137 1.367507 22 6 0 2.402372 -1.318522 2.368236 23 6 0 -5.723332 -0.901810 -1.122357 24 6 0 3.944642 -0.566126 0.496864 25 6 0 -2.653420 3.757820 -0.355651 26 6 0 5.123538 -0.588500 1.258122 27 6 0 4.012539 -0.142307 -0.838908 28 6 0 6.332680 -0.196632 0.707965 29 6 0 5.216843 0.251283 -1.400587 30 6 0 6.386802 0.227247 -0.628489 31 6 0 7.632075 0.631886 -1.200434 32 1 0 -1.531285 -2.011208 1.029358 33 1 0 -0.370871 1.027325 1.166636 34 1 0 -1.849777 0.411555 1.941060 35 1 0 -0.150369 -2.115421 -1.698746 36 1 0 -1.797031 -2.688992 -1.360388 37 1 0 -0.407135 -3.490106 -0.606763 38 1 0 -1.063171 1.229329 -1.327823 39 1 0 -2.812898 0.067729 -2.525793 40 1 0 -5.990693 -1.460214 0.949674 41 1 0 -5.210827 -0.312627 -3.120364 42 1 0 -3.526620 2.297214 2.294922 43 1 0 3.085499 -1.356934 3.204668 44 1 0 -2.666614 4.519259 -1.123473 45 1 0 5.103919 -0.920225 2.290934 46 1 0 3.102743 -0.125535 -1.428275 47 1 0 7.237947 -0.218809 1.305213 48 1 0 5.258012 0.578667 -2.434076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437691 0.000000 3 F 8.751031 4.678952 0.000000 4 O 4.616122 4.273542 6.296977 0.000000 5 N 5.081979 3.627418 6.201765 2.933430 0.000000 6 N 2.562443 5.333973 8.719874 3.128344 4.803044 7 N 5.937840 4.750812 6.550342 2.774375 1.351300 8 N 7.162849 4.990992 6.397767 4.786300 2.189984 9 N 9.353280 12.851161 15.796466 9.550681 11.078865 10 C 3.865282 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094155 6.368325 2.392552 3.840874 12 C 3.678377 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918840 14 C 3.914431 4.091799 6.383427 2.818816 5.028329 15 C 1.750526 4.145924 7.837974 3.024897 4.305048 16 C 5.229857 1.352618 3.591635 3.738087 3.481339 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257472 9.977698 4.400748 5.653859 19 C 6.535798 2.334238 2.345053 4.868300 4.521904 20 C 7.404428 4.111331 2.355449 4.135805 4.663983 21 C 5.965176 3.832677 6.107902 4.205306 1.342362 22 C 1.712523 6.007432 10.152232 5.143429 5.873027 23 C 7.496831 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636256 11.137368 5.196565 6.605768 25 C 7.079806 5.387874 6.623380 4.018332 2.089938 26 C 4.704442 8.722225 12.439757 6.561255 7.726183 27 C 4.975674 8.068283 11.082535 4.920073 6.692831 28 C 6.079267 9.998272 13.545096 7.484227 8.744591 29 C 6.293515 9.431212 12.304498 6.089749 7.842813 30 C 6.767551 10.322436 13.489053 7.286219 8.801492 31 C 8.192395 11.712876 14.749160 8.511260 10.037952 32 H 2.768478 2.335640 6.072317 3.304541 4.108579 33 H 3.280453 3.894758 7.443637 2.595154 2.073012 34 H 3.418379 2.310882 6.349142 3.355398 2.059616 35 H 4.381671 4.951587 6.939502 2.532284 5.194760 36 H 4.783741 3.902327 5.447969 3.104791 5.175962 37 H 3.818134 4.597131 7.066971 3.848516 5.940294 38 H 5.212515 4.606712 6.393970 0.977280 2.437884 39 H 6.469514 4.494079 4.498143 2.323781 3.855949 40 H 6.937110 2.570669 2.609465 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458151 42 H 5.871817 3.461607 6.134060 4.881015 2.132005 43 H 2.447239 6.817488 11.111325 6.188413 6.698274 44 H 8.013463 6.389353 7.120200 4.612278 3.131186 45 H 4.435788 8.692589 12.674615 7.055247 7.966101 46 H 4.905846 7.453342 10.162588 3.997368 6.046966 47 H 6.778647 10.853263 14.536707 8.521250 9.645859 48 H 7.116989 9.911696 12.426759 6.247255 8.153915 6 7 8 9 10 6 N 0.000000 7 N 5.082052 0.000000 8 N 6.953533 2.254588 0.000000 9 N 7.612265 10.682373 12.666052 0.000000 10 C 3.231412 2.975145 4.500259 10.384974 0.000000 11 C 2.496324 4.452800 5.943365 10.050963 1.562185 12 C 3.578385 2.428357 3.609010 10.427821 1.547233 13 C 4.673096 3.425793 4.413719 11.829577 1.535099 14 C 3.026464 5.382759 7.028206 10.101626 2.553336 15 C 1.298572 4.886927 6.493565 8.872160 2.558257 16 C 5.522454 4.315648 4.695318 12.928544 2.577940 17 C 5.502023 3.708723 4.733280 12.225785 2.548383 18 C 1.377346 5.984852 7.748991 6.865690 4.442055 19 C 6.853260 5.239073 5.248129 14.226303 3.868046 20 C 6.837343 4.737832 5.279639 13.579997 3.844457 21 C 6.049398 2.198897 1.323978 12.262122 3.605414 22 C 2.314934 6.472785 7.941886 7.775207 4.817179 23 C 7.397787 5.390303 5.499133 14.499882 4.333218 24 C 2.453921 6.697926 8.592429 5.395662 5.551385 25 C 6.390948 1.323776 1.353400 11.713820 4.126991 26 C 3.744087 7.869255 9.650964 4.833085 6.837468 27 C 2.830060 6.511856 8.586859 4.834391 5.615299 28 C 4.878650 8.728093 10.575720 3.510943 7.937056 29 C 4.215344 7.521655 9.610505 3.512007 6.907441 30 C 5.072482 8.577245 10.561878 2.592093 7.972811 31 C 6.467293 9.708505 11.697537 1.163263 9.290410 32 H 3.329279 4.968002 6.101481 10.939750 2.143730 33 H 2.956727 2.732890 4.161230 9.451500 2.160266 34 H 4.061722 3.303249 3.920118 11.111837 2.194169 35 H 2.797750 5.289835 7.174563 9.319111 2.831701 36 H 4.064214 5.509614 6.985302 11.066957 2.767780 37 H 3.259633 6.386865 7.987356 10.143883 3.502204 38 H 3.785935 1.919981 4.054046 9.718798 1.934199 39 H 5.275922 3.553411 4.964685 11.525911 2.708999 40 H 7.584337 6.075598 5.804467 15.064492 4.730885 41 H 7.579715 5.313033 5.865495 13.991185 4.713960 42 H 6.402728 3.228132 2.152452 12.870271 4.015209 43 H 3.358864 7.332985 8.684137 7.746890 5.836765 44 H 7.093263 2.103200 2.150051 11.871315 4.960904 45 H 4.107999 8.274723 9.898384 5.633974 7.127698 46 H 2.448956 5.778995 7.937053 5.653882 4.836747 47 H 5.845270 9.672721 11.442724 3.493067 8.914874 48 H 4.844357 7.665645 9.815276 3.495148 7.235754 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072613 0.000000 15 C 1.505741 2.908211 3.875162 2.487552 0.000000 16 C 3.159111 3.104631 1.395820 3.821698 4.490071 17 C 3.572177 3.639927 1.397055 3.632391 4.921106 18 C 3.675613 4.450132 5.912664 4.279811 2.220806 19 C 4.439441 4.407391 2.451824 4.840964 5.828236 20 C 4.746621 4.806241 2.442609 4.686507 6.173817 21 C 4.908733 2.534391 3.631213 6.127580 5.436776 22 C 3.914510 4.585313 6.196902 4.756340 2.439030 23 C 5.073313 5.090304 2.798235 5.181640 6.530932 24 C 4.941258 5.570842 7.049676 5.332984 3.584387 25 C 5.644149 3.478340 4.238322 6.573629 6.146579 26 C 6.171910 6.704397 8.343400 6.610258 4.731302 27 C 5.221576 5.827130 7.066213 5.376347 4.121959 28 C 7.363539 7.833054 9.447721 7.685348 5.978772 29 C 6.584059 7.093864 8.336224 6.648800 5.507581 30 C 7.546183 8.008624 9.450231 7.707402 6.308817 31 C 8.920647 9.330649 10.749544 9.013518 7.719386 32 H 1.094284 2.817332 2.632482 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147222 2.575834 34 H 2.767036 1.089875 2.829398 4.236645 3.128202 35 H 2.166450 4.186532 3.545121 1.090927 2.745893 36 H 2.172283 4.240318 2.699043 1.092994 3.442680 37 H 2.164430 4.703023 4.013326 1.093136 2.718925 38 H 3.222308 2.409238 2.735583 3.784003 3.750267 39 H 3.762285 3.871992 2.130501 3.646569 4.948963 40 H 5.149368 5.092273 3.427713 5.616211 6.467619 41 H 5.630706 5.713422 3.427732 5.394062 7.032026 42 H 5.101402 2.874430 3.939320 6.406788 5.623083 43 H 4.948723 5.464039 7.198745 5.796346 3.499027 44 H 6.490940 4.461332 5.036471 7.288206 6.982572 45 H 6.359225 6.877138 8.609995 6.919053 4.862487 46 H 4.568273 5.232689 6.222532 4.613662 3.713695 47 H 8.303204 8.733028 10.430760 8.661336 6.875693 48 H 7.046913 7.528493 8.586651 6.976510 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645339 6.824343 0.000000 19 C 1.385280 2.783565 8.004510 0.000000 20 C 2.759042 1.391705 8.158928 2.425417 0.000000 21 C 3.774554 4.309835 6.821803 4.537014 4.997869 22 C 6.661489 7.300764 1.373701 8.013833 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920410 7.805581 1.470261 9.271662 9.174078 25 C 4.907323 4.345867 7.246319 5.580867 5.079929 26 C 9.131717 9.162859 2.511223 10.497483 10.528285 27 C 8.122983 7.588967 2.482009 9.424341 8.960022 28 C 10.328038 10.157966 3.780524 11.686273 11.536305 29 C 9.444117 8.757719 3.762024 10.728449 10.118423 30 C 10.474159 9.982413 4.273626 11.797286 11.356339 31 C 11.819746 11.200299 5.702437 13.128437 12.564503 32 H 2.737835 3.854105 4.308105 3.968232 4.821093 33 H 4.139578 4.492886 3.624109 5.471833 5.749615 34 H 2.893108 4.123967 4.788880 4.170151 5.118787 35 H 4.556723 3.846041 4.094832 5.575677 4.996004 36 H 3.357610 3.005541 5.346647 4.139221 3.846862 37 H 4.534867 4.633540 4.297240 5.496365 5.577594 38 H 4.024287 2.904978 4.934034 5.079956 4.225499 39 H 3.352229 1.084116 6.617684 3.867615 2.148756 40 H 2.153070 3.866932 8.654798 1.083423 3.411577 41 H 3.843104 2.165849 8.928296 3.401278 1.084143 42 H 3.706018 4.802233 7.096338 4.396596 5.369684 43 H 7.580041 8.340399 2.220076 8.921458 9.592404 44 H 5.794190 4.896806 7.949810 6.364289 5.537626 45 H 9.253828 9.553522 2.745284 10.622337 10.893367 46 H 7.362247 6.631076 2.669138 8.618317 7.990137 47 H 11.258347 11.187209 4.656184 12.625514 12.564440 48 H 9.784761 8.841053 4.629541 11.014229 10.168348 21 22 23 24 25 21 C 0.000000 22 C 6.877113 0.000000 23 C 5.075049 8.853528 0.000000 24 C 7.810730 2.539041 9.808379 0.000000 25 C 2.090242 7.664844 5.632437 7.934590 0.000000 26 C 8.856319 3.028205 11.109430 1.403498 9.054050 27 C 7.969917 3.776492 9.769563 1.403040 7.738186 28 C 9.891269 4.411627 12.214532 2.425657 9.875169 29 C 9.103158 4.958786 11.004293 2.426308 8.679212 30 C 10.008165 5.219717 12.172676 2.803570 9.709016 31 C 11.232570 6.624899 13.443408 4.232400 10.783159 32 H 4.949723 4.212608 4.840857 5.688374 6.038139 33 H 3.200445 3.825927 6.132690 4.648799 3.870787 34 H 2.647582 4.610469 5.110174 6.051187 4.137415 35 H 6.406694 4.867430 5.732625 4.897973 6.524119 36 H 6.152929 5.780642 4.320476 6.397090 6.580599 37 H 7.008952 4.632464 5.935239 5.357763 7.592185 38 H 3.678259 5.671189 5.128457 5.624174 3.141222 39 H 4.690857 7.285071 3.373465 7.429844 4.283891 40 H 5.049433 8.513280 2.162547 9.985756 6.330019 41 H 5.781458 9.439140 2.145188 9.847397 5.545494 42 H 1.081154 6.944917 5.170793 8.200701 3.149823 43 H 7.614242 1.080628 9.824754 2.948848 8.471822 44 H 3.135867 8.483298 6.223466 8.496784 1.081442 45 H 9.012346 2.731844 11.352544 2.165178 9.437416 46 H 7.364633 4.040697 8.865427 2.146876 7.025979 47 H 10.744903 5.071703 13.204331 3.408799 10.789402 48 H 9.427089 5.900525 11.158062 3.409677 8.775968 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403108 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453215 1.428831 32 H 6.809045 6.141433 8.077000 7.520687 8.393763 33 H 5.727808 4.960295 6.829791 6.198017 7.037666 34 H 7.077686 6.511661 8.297169 7.818530 8.630052 35 H 6.236076 4.686395 7.176624 5.873428 7.026248 36 H 7.691745 6.364641 8.751123 7.605345 8.718673 37 H 6.518087 5.549339 7.615812 6.801270 7.744467 38 H 6.947444 5.280459 7.802334 6.356134 7.549526 39 H 8.816783 7.033938 9.704055 8.110273 9.394663 40 H 11.152630 10.246977 12.390342 11.578506 12.591287 41 H 11.227036 9.502870 12.162324 10.583569 11.874591 42 H 9.177556 8.521213 10.292886 9.710343 10.540733 43 H 2.921153 4.322641 4.257230 5.323284 5.301068 44 H 9.614970 8.149985 10.323812 8.968907 10.031486 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873806 1.084760 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355031 3.255470 0.000000 34 H 9.991148 2.608145 1.779345 0.000000 35 H 8.268159 3.059467 4.258625 4.745712 0.000000 36 H 9.998093 2.498179 4.714954 4.529430 1.776223 37 H 9.053848 2.475428 4.853188 4.878071 1.774293 38 H 8.716678 4.034416 2.596615 3.460217 3.486853 39 H 10.543828 4.313190 4.529719 4.582423 3.541075 40 H 13.949181 4.494025 6.149579 4.651188 6.446147 41 H 13.019922 5.800380 6.602955 6.118751 5.556915 42 H 11.811321 4.913809 3.583909 2.548084 6.842500 43 H 6.635636 5.145362 4.667414 5.392700 5.923648 44 H 11.008205 6.969265 4.765358 5.189587 7.119088 45 H 4.581514 6.841619 5.918642 7.088719 6.704743 46 H 4.597874 5.574042 4.486496 6.014012 3.823028 47 H 2.675310 8.954788 7.711431 9.131725 8.198056 48 H 2.675982 8.049682 6.697070 8.348078 6.086823 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986584 4.819064 0.000000 39 H 3.160644 4.704101 2.417848 0.000000 40 H 4.942983 6.141585 6.058144 4.950946 0.000000 41 H 4.516485 6.284109 4.774294 2.499650 4.300041 42 H 6.419893 7.186378 4.509240 5.359039 4.690375 43 H 6.815660 5.592488 6.666610 8.346193 9.352696 44 H 7.264378 8.337995 3.665574 4.669478 7.148535 45 H 8.005236 6.735923 7.466524 9.319491 11.188431 46 H 5.530254 4.930970 4.381847 6.019693 9.493502 47 H 9.738484 8.532544 8.828281 10.760028 13.291516 48 H 7.848824 7.210262 6.450156 8.087587 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.484543 7.609241 0.000000 44 H 5.814440 4.166836 9.292430 0.000000 45 H 11.663847 9.210762 2.258239 10.081039 0.000000 46 H 8.486084 7.979998 4.793829 7.412995 4.297529 47 H 13.212362 11.098910 4.705962 11.244916 2.453101 48 H 10.529102 10.123566 6.345218 8.946823 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739912 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682406660 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3009. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3331 2968. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 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 0.000000603 -0.000002858 -0.000002110 2 9 0.000000414 -0.000002026 -0.000000480 3 9 -0.000000159 0.000001394 0.000000317 4 8 -0.000000295 0.000001344 0.000000533 5 7 0.000000169 -0.000000979 0.000002658 6 7 0.000000332 -0.000000192 -0.000001454 7 7 -0.000000100 0.000000450 0.000003399 8 7 0.000000156 -0.000000843 0.000004867 9 7 -0.000000238 0.000002121 -0.000000607 10 6 0.000000109 0.000000076 0.000000177 11 6 0.000000104 -0.000000284 -0.000001490 12 6 0.000000161 -0.000001172 0.000001273 13 6 0.000000035 0.000000439 0.000000283 14 6 -0.000000102 0.000000947 -0.000002526 15 6 -0.000000098 -0.000001099 -0.000001243 16 6 -0.000000103 -0.000000763 0.000000107 17 6 -0.000000427 0.000001867 0.000000339 18 6 0.000000438 -0.000001098 -0.000001364 19 6 0.000000135 -0.000000321 -0.000000139 20 6 -0.000000549 0.000002145 0.000000601 21 6 0.000000103 -0.000001468 0.000003800 22 6 0.000000541 -0.000002564 -0.000001986 23 6 -0.000000210 0.000001070 0.000000227 24 6 0.000000096 -0.000000473 -0.000001380 25 6 -0.000000281 0.000000167 0.000004934 26 6 0.000000002 -0.000001337 -0.000001622 27 6 -0.000000170 0.000000950 -0.000000669 28 6 0.000000158 -0.000000723 -0.000001137 29 6 -0.000000555 0.000001665 -0.000000804 30 6 -0.000000096 0.000000882 -0.000000992 31 6 -0.000000188 0.000001506 -0.000000813 32 1 0.000000240 -0.000001201 -0.000001828 33 1 0.000000207 -0.000001309 0.000001312 34 1 0.000000362 -0.000002255 0.000000962 35 1 -0.000000270 0.000001872 -0.000002231 36 1 -0.000000223 0.000001439 -0.000002534 37 1 -0.000000032 0.000000648 -0.000003683 38 1 -0.000000287 0.000001465 0.000001684 39 1 -0.000000470 0.000002705 0.000000725 40 1 0.000000240 -0.000001223 -0.000000338 41 1 -0.000000591 0.000003302 0.000000813 42 1 0.000000382 -0.000002710 0.000003428 43 1 0.000000650 -0.000003492 -0.000002068 44 1 -0.000000325 0.000001116 0.000005649 45 1 0.000000510 -0.000002414 -0.000001983 46 1 -0.000000236 0.000001661 -0.000000674 47 1 0.000000332 -0.000001269 -0.000001588 48 1 -0.000000476 0.000002841 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000058 Search for a local minimum. Step number 133 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 133 DE= -1.36D-12 DEPred=-1.24D-11 R= 1.10D-01 Trust test= 1.10D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.56127583D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 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1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.441080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717563 2.571034 2 9 0 -3.569016 -1.119679 1.742129 3 9 0 -7.011755 -1.113242 -1.426481 4 8 0 -0.871377 0.273043 -1.265567 5 7 0 -2.120314 2.042582 0.712790 6 7 0 1.547393 -1.021885 0.237519 7 7 0 -1.811939 2.737039 -0.404638 8 7 0 -3.472982 3.764862 0.721275 9 7 0 8.646039 0.961612 -1.665520 10 6 0 -1.558780 -0.215598 -0.141362 11 6 0 -0.888448 -1.567474 0.262999 12 6 0 -1.430065 0.804263 1.015033 13 6 0 -3.037045 -0.461446 -0.474260 14 6 0 -0.806248 -2.524855 -0.929110 15 6 0 0.476066 -1.387622 0.873747 16 6 0 -3.968785 -0.897410 0.469196 17 6 0 -3.518179 -0.259392 -1.770195 18 6 0 2.649621 -0.972649 1.061989 19 6 0 -5.304880 -1.123479 0.181543 20 6 0 -4.850667 -0.472866 -2.110409 21 6 0 -3.111885 2.667163 1.367481 22 6 0 2.402366 -1.318577 2.368226 23 6 0 -5.723350 -0.901796 -1.122314 24 6 0 3.944631 -0.566128 0.496872 25 6 0 -2.653372 3.757812 -0.355702 26 6 0 5.123529 -0.588534 1.258123 27 6 0 4.012520 -0.142253 -0.838884 28 6 0 6.332669 -0.196640 0.707977 29 6 0 5.216820 0.251363 -1.400551 30 6 0 6.386784 0.227297 -0.628459 31 6 0 7.632053 0.631964 -1.200392 32 1 0 -1.531297 -2.011221 1.029348 33 1 0 -0.370840 1.027306 1.166589 34 1 0 -1.849745 0.411563 1.941037 35 1 0 -0.150375 -2.115460 -1.698751 36 1 0 -1.797045 -2.689011 -1.360398 37 1 0 -0.407162 -3.490137 -0.606763 38 1 0 -1.063169 1.229291 -1.327865 39 1 0 -2.812924 0.067693 -2.525800 40 1 0 -5.990691 -1.460171 0.949727 41 1 0 -5.210865 -0.312644 -3.120335 42 1 0 -3.526542 2.297262 2.294911 43 1 0 3.085493 -1.357002 3.204657 44 1 0 -2.666568 4.519240 -1.123536 45 1 0 5.103916 -0.920304 2.290921 46 1 0 3.102721 -0.125457 -1.428245 47 1 0 7.237939 -0.218841 1.305220 48 1 0 5.257984 0.578791 -2.434026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751018 4.678951 0.000000 4 O 4.616147 4.273542 6.296977 0.000000 5 N 5.082009 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333953 8.719877 3.128346 4.803011 7 N 5.937876 4.750810 6.550337 2.774370 1.351300 8 N 7.162877 4.991002 6.397786 4.786303 2.189984 9 N 9.353280 12.851125 15.796476 9.550670 11.078773 10 C 3.865297 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678404 2.967378 6.386946 2.407376 1.449562 13 C 5.018819 2.372476 4.138827 2.419867 2.918842 14 C 3.914417 4.091812 6.383444 2.818808 5.028329 15 C 1.750525 4.145909 7.837971 3.024909 4.305043 16 C 5.229848 1.352618 3.591635 3.738088 3.481341 17 C 6.259749 3.616504 3.612793 2.746579 3.663103 18 C 2.538324 6.257447 9.977697 4.400760 5.653834 19 C 6.535784 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965200 3.832689 6.107919 4.205310 1.342362 22 C 1.712523 6.007409 10.152223 5.143452 5.873031 23 C 7.496821 3.590774 1.340602 4.994238 5.001884 24 C 3.979658 7.636227 11.137370 5.196569 6.605721 25 C 7.079840 5.387877 6.623385 4.018330 2.089938 26 C 4.704441 8.722197 12.439757 6.561267 7.726152 27 C 4.975673 8.068250 11.082541 4.920059 6.692746 28 C 6.079266 9.998241 13.545099 7.484234 8.744544 29 C 6.293514 9.431177 12.304506 6.089732 7.842718 30 C 6.767550 10.322402 13.489059 7.286213 8.801416 31 C 8.192395 11.712840 14.749168 8.511251 10.037867 32 H 2.768474 2.335637 6.072304 3.304540 4.108585 33 H 3.280492 3.894755 7.443636 2.595156 2.073012 34 H 3.418398 2.310878 6.349138 3.355398 2.059617 35 H 4.381657 4.951600 6.939532 2.532279 5.194758 36 H 4.783730 3.902353 5.447991 3.104773 5.175962 37 H 3.818110 4.597139 7.066981 3.848512 5.940294 38 H 5.212546 4.606711 6.393971 0.977280 2.437882 39 H 6.469525 4.494079 4.498143 2.323782 3.855952 40 H 6.937091 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755455 5.458154 42 H 5.871834 3.461626 6.134085 4.881021 2.132005 43 H 2.447239 6.817463 11.111313 6.188438 6.698284 44 H 8.013498 6.389355 7.120202 4.612275 3.131186 45 H 4.435787 8.692564 12.674612 7.055268 7.966096 46 H 4.905845 7.453309 10.162596 3.997340 6.046861 47 H 6.778646 10.853233 14.536709 8.521261 9.645823 48 H 7.116988 9.911660 12.426771 6.247228 8.153798 6 7 8 9 10 6 N 0.000000 7 N 5.082025 0.000000 8 N 6.953498 2.254588 0.000000 9 N 7.612266 10.682287 12.665926 0.000000 10 C 3.231402 2.975141 4.500264 10.384951 0.000000 11 C 2.496325 4.452797 5.943370 10.050965 1.562185 12 C 3.578351 2.428357 3.609010 10.427751 1.547233 13 C 4.673092 3.425790 4.413732 11.829566 1.535099 14 C 3.026477 5.382752 7.028214 10.101657 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522444 4.315645 4.695332 12.928525 2.577940 17 C 5.502029 3.708719 4.733296 12.225792 2.548384 18 C 1.377346 5.984838 7.748959 6.865691 4.442051 19 C 6.853254 5.239069 5.248146 14.226292 3.868046 20 C 6.837350 4.737828 5.279658 13.580012 3.844458 21 C 6.049361 2.198898 1.323978 12.262006 3.605420 22 C 2.314934 6.472802 7.941884 7.775206 4.817185 23 C 7.397788 5.390299 5.499152 14.499887 4.333219 24 C 2.453921 6.697890 8.592370 5.395662 5.551373 25 C 6.390919 1.323776 1.353400 11.713712 4.126992 26 C 3.744086 7.869239 9.650921 4.833085 6.837463 27 C 2.830061 6.511775 8.586757 4.834392 5.615273 28 C 4.878650 8.728059 10.575655 3.510943 7.937046 29 C 4.215345 7.521561 9.610385 3.512008 6.907414 30 C 5.072483 8.577176 10.561777 2.592093 7.972791 31 C 6.467294 9.708426 11.697421 1.163263 9.290388 32 H 3.329281 4.968002 6.101490 10.939754 2.143730 33 H 2.956683 2.732894 4.161227 9.451416 2.160266 34 H 4.061686 3.303249 3.920119 11.111763 2.194168 35 H 2.797761 5.289827 7.174569 9.319140 2.831703 36 H 4.064224 5.509602 6.985313 11.066985 2.767777 37 H 3.259657 6.386859 7.987362 10.143938 3.502204 38 H 3.785928 1.919976 4.054047 9.718765 1.934198 39 H 5.275933 3.553408 4.964699 11.525927 2.708999 40 H 7.584328 6.075594 5.804483 15.064475 4.730885 41 H 7.579727 5.313029 5.865514 13.991212 4.713961 42 H 6.402688 3.228132 2.152452 12.870148 4.015218 43 H 3.358863 7.333009 8.684140 7.746887 5.836773 44 H 7.093237 2.103200 2.150051 11.871207 4.960902 45 H 4.107996 8.274735 9.898371 5.633975 7.127701 46 H 2.448958 5.778887 7.936933 5.653883 4.836712 47 H 5.845270 9.672700 11.442671 3.493067 8.914868 48 H 4.844358 7.665524 9.815129 3.495149 7.235720 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821712 4.490063 17 C 3.572176 3.639928 1.397055 3.632398 4.921110 18 C 3.675613 4.450107 5.912660 4.279819 2.220806 19 C 4.439441 4.407390 2.451824 4.840981 5.828228 20 C 4.746621 4.806242 2.442609 4.686518 6.173819 21 C 4.908738 2.534391 3.631227 6.127590 5.436768 22 C 3.914509 4.585314 6.196902 4.756336 2.439030 23 C 5.073313 5.090303 2.798235 5.181655 6.530930 24 C 4.941259 5.570800 7.049670 5.332999 3.584387 25 C 5.644149 3.478340 4.238325 6.573627 6.146578 26 C 6.171909 6.704370 8.343397 6.610263 4.731301 27 C 5.221579 5.827060 7.066201 5.376379 4.121960 28 C 7.363539 7.833015 9.447716 7.685360 5.978772 29 C 6.584062 7.093788 8.336210 6.648834 5.507582 30 C 7.546184 8.008563 9.450221 7.707427 6.308817 31 C 8.920649 9.330583 10.749533 9.013546 7.719387 32 H 1.094283 2.817339 2.632473 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767036 1.089875 2.829397 4.236647 3.128190 35 H 2.166450 4.186527 3.545138 1.090927 2.745892 36 H 2.172283 4.240319 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735584 3.783997 3.750277 39 H 3.762284 3.871993 2.130501 3.646571 4.948971 40 H 5.149368 5.092272 3.427713 5.616229 6.467610 41 H 5.630705 5.713422 3.427732 5.394071 7.032030 42 H 5.101410 2.874431 3.939338 6.406803 5.623073 43 H 4.948722 5.464045 7.198744 5.796340 3.499027 44 H 6.490938 4.461331 5.036472 7.288201 6.982572 45 H 6.359223 6.877131 8.609995 6.919047 4.862486 46 H 4.568276 5.232603 6.222515 4.613706 3.713697 47 H 8.303204 8.732997 10.430757 8.661343 6.875692 48 H 7.046916 7.528403 8.586634 6.976554 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645326 6.824350 0.000000 19 C 1.385280 2.783565 8.004499 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774570 4.309851 6.821767 4.537030 4.997886 22 C 6.661476 7.300771 1.373701 8.013818 8.566206 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920395 7.805588 1.470261 9.271651 9.174087 25 C 4.907327 4.345872 7.246299 5.580872 5.079935 26 C 9.131703 9.162869 2.511222 10.497471 10.528294 27 C 8.122965 7.588971 2.482009 9.424331 8.960031 28 C 10.328022 10.157975 3.780523 11.686261 11.536316 29 C 9.444098 8.757723 3.762024 10.728438 10.118434 30 C 10.474141 9.982420 4.273626 11.797275 11.356351 31 C 11.819727 11.200306 5.702437 13.128425 12.564517 32 H 2.737826 3.854094 4.308105 3.968221 4.821081 33 H 4.139577 4.492887 3.624078 5.471832 5.749616 34 H 2.893105 4.123966 4.788847 4.170147 5.118785 35 H 4.556742 3.846062 4.094836 5.575702 4.996031 36 H 3.357634 3.005542 5.346653 4.139248 3.846871 37 H 4.534874 4.633543 4.297255 5.496375 5.577599 38 H 4.024288 2.904979 4.934040 5.079956 4.225501 39 H 3.352230 1.084116 6.617699 3.867615 2.148756 40 H 2.153070 3.866932 8.654783 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706041 4.802253 7.096295 4.396621 5.369707 43 H 7.580027 8.340406 2.220076 8.921441 9.592406 44 H 5.794192 4.896808 7.949795 6.364291 5.537629 45 H 9.253816 9.553532 2.745283 10.622324 10.893375 46 H 7.362228 6.631077 2.669138 8.618307 7.990146 47 H 11.258332 11.187219 4.656184 12.625502 12.564451 48 H 9.784740 8.841055 4.629541 11.014219 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075067 8.853521 0.000000 24 C 7.810669 2.539040 9.808379 0.000000 25 C 2.090242 7.664855 5.632442 7.934544 0.000000 26 C 8.856273 3.028204 11.109429 1.403498 9.054024 27 C 7.969819 3.776491 9.769565 1.403040 7.738094 28 C 9.891204 4.411626 12.214532 2.425657 9.875122 29 C 9.103045 4.958784 11.004296 2.426308 8.679103 30 C 10.008069 5.219716 12.172678 2.803570 9.708932 31 C 11.232462 6.624898 13.443412 4.232400 10.783061 32 H 4.949734 4.212607 4.840845 5.688375 6.038142 33 H 3.200440 3.825934 6.132690 4.648746 3.870787 34 H 2.647583 4.610458 5.110171 6.051139 4.137416 35 H 6.406701 4.867424 5.732653 4.897985 6.524117 36 H 6.152945 5.780638 4.320497 6.397103 6.580595 37 H 7.008960 4.632459 5.935248 5.357792 7.592184 38 H 3.678261 5.671213 5.128457 5.624167 3.141220 39 H 4.690870 7.285087 3.373465 7.429860 4.283895 40 H 5.049449 8.513260 2.162546 9.985740 6.330023 41 H 5.781476 9.439147 2.145188 9.847413 5.545500 42 H 1.081154 6.944899 5.170818 8.200633 3.149823 43 H 7.614238 1.080627 9.824745 2.948847 8.471839 44 H 3.135867 8.483314 6.223468 8.496744 1.081442 45 H 9.012328 2.731843 11.352542 2.165178 9.437420 46 H 7.364520 4.040696 8.865429 2.146876 7.025862 47 H 10.744847 5.071702 13.204331 3.408799 10.789368 48 H 9.426954 5.900524 11.158066 3.409678 8.775829 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141436 8.077001 7.520690 8.393765 33 H 5.727775 4.960205 6.829743 6.197923 7.037591 34 H 7.077649 6.511591 8.297122 7.818453 8.629986 35 H 6.236079 4.686428 7.176633 5.873463 7.026271 36 H 7.691749 6.364668 8.751133 7.605375 8.718695 37 H 6.518101 5.549395 7.615837 6.801331 7.744513 38 H 6.947450 5.280422 7.802330 6.356091 7.549501 39 H 8.816802 7.033950 9.704074 8.110285 9.394679 40 H 11.152612 10.246963 12.390324 11.578491 12.591271 41 H 11.227053 9.502888 12.162344 10.583591 11.874613 42 H 9.177499 8.521112 10.292810 9.710228 10.540630 43 H 2.921152 4.322639 4.257229 5.323282 5.301066 44 H 9.614951 8.149894 10.323770 8.968798 10.031404 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354950 3.255479 0.000000 34 H 9.991078 2.608154 1.779345 0.000000 35 H 8.268185 3.059467 4.258611 4.745710 0.000000 36 H 9.998118 2.498181 4.714949 4.529438 1.776223 37 H 9.053899 2.475425 4.853184 4.878073 1.774293 38 H 8.716647 4.034416 2.596617 3.460216 3.486848 39 H 10.543844 4.313180 4.529721 4.582422 3.541092 40 H 13.949164 4.494016 6.149577 4.651184 6.446172 41 H 13.019947 5.800366 6.602956 6.118749 5.556942 42 H 11.811207 4.913825 3.583902 2.548085 6.842511 43 H 6.635634 5.145360 4.667428 5.392693 5.923640 44 H 11.008107 6.969266 4.765359 5.189588 7.119084 45 H 4.581515 6.841617 5.918636 7.088701 6.704734 46 H 4.597874 5.574046 4.486386 6.013931 3.823077 47 H 2.675311 8.954788 7.711395 9.131684 8.198060 48 H 2.675982 8.049687 6.696959 8.347991 6.086869 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986568 4.819060 0.000000 39 H 3.160631 4.704100 2.417851 0.000000 40 H 4.943014 6.141597 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419919 7.186392 4.509243 5.359056 4.690400 43 H 6.815655 5.592479 6.666638 8.346210 9.352672 44 H 7.264369 8.337991 3.665570 4.669479 7.148537 45 H 8.005231 6.735917 7.466546 9.319511 11.188411 46 H 5.530291 4.931043 4.381788 6.019700 9.493490 47 H 9.738490 8.532562 8.828285 10.760049 13.291498 48 H 7.848863 7.210336 6.450095 8.087596 11.922242 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.484549 7.609224 0.000000 44 H 5.814444 4.166837 9.292453 0.000000 45 H 11.663861 9.210730 2.258240 10.081051 0.000000 46 H 8.486102 7.979887 4.793827 7.412879 4.297529 47 H 13.212383 11.098843 4.705961 11.244889 2.453102 48 H 10.529126 10.123433 6.345215 8.946679 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690769030 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 0.000003 Rot= 1.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3405 685. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2291 2052. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 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 0.000000577 -0.000002829 -0.000001794 2 9 0.000000364 -0.000002087 -0.000000306 3 9 -0.000000242 0.000001374 0.000000265 4 8 -0.000000231 0.000001289 0.000000613 5 7 0.000000149 -0.000000875 0.000002937 6 7 -0.000000055 -0.000000234 -0.000001343 7 7 -0.000000242 0.000000386 0.000003495 8 7 0.000000038 -0.000001056 0.000004993 9 7 -0.000000456 0.000001992 -0.000000578 10 6 -0.000000042 0.000000139 0.000000180 11 6 0.000000140 -0.000000419 -0.000001478 12 6 0.000000235 -0.000001253 0.000001291 13 6 -0.000000076 0.000000412 0.000000189 14 6 -0.000000132 0.000001033 -0.000002555 15 6 0.000000358 -0.000000908 -0.000001710 16 6 0.000000167 -0.000000573 -0.000000266 17 6 -0.000000377 0.000001838 0.000000524 18 6 0.000000221 -0.000001157 -0.000001537 19 6 -0.000000032 -0.000000384 -0.000000145 20 6 -0.000000333 0.000002201 0.000000571 21 6 0.000000115 -0.000001589 0.000003582 22 6 0.000000421 -0.000002602 -0.000001828 23 6 -0.000000225 0.000001045 0.000000330 24 6 0.000000075 -0.000000460 -0.000001332 25 6 -0.000000106 0.000000433 0.000004802 26 6 0.000000351 -0.000001239 -0.000001604 27 6 -0.000000168 0.000001013 -0.000000905 28 6 0.000000134 -0.000000598 -0.000001493 29 6 -0.000000210 0.000001651 -0.000000612 30 6 -0.000000143 0.000000816 -0.000000919 31 6 -0.000000185 0.000001561 -0.000000691 32 1 0.000000285 -0.000001222 -0.000001797 33 1 0.000000238 -0.000001349 0.000001311 34 1 0.000000390 -0.000002193 0.000000895 35 1 -0.000000295 0.000001845 -0.000002211 36 1 -0.000000196 0.000001440 -0.000002513 37 1 -0.000000022 0.000000625 -0.000003695 38 1 -0.000000336 0.000001428 0.000001670 39 1 -0.000000503 0.000002715 0.000000758 40 1 0.000000254 -0.000001241 -0.000000291 41 1 -0.000000625 0.000003298 0.000000798 42 1 0.000000438 -0.000002646 0.000003310 43 1 0.000000685 -0.000003509 -0.000002014 44 1 -0.000000356 0.000001177 0.000005649 45 1 0.000000504 -0.000002433 -0.000001930 46 1 -0.000000301 0.000001626 -0.000000677 47 1 0.000000252 -0.000001280 -0.000001616 48 1 -0.000000503 0.000002797 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000043 Search for a local minimum. Step number 134 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 134 DE= -4.23D-11 DEPred=-1.44D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.13861269D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630627D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006669 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00414 D4 3.13421 0.00000 0.00000 0.00001 0.00001 3.13422 D5 -2.80053 0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11273 0.00000 0.00000 -0.00001 -0.00001 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00001 -0.00001 -0.98394 D11 1.10237 -0.00000 0.00000 -0.00001 -0.00001 1.10237 D12 -3.12190 -0.00000 0.00000 -0.00001 -0.00001 -3.12191 D13 2.12292 -0.00000 0.00000 -0.00002 -0.00002 2.12291 D14 -2.07396 -0.00000 0.00000 -0.00002 -0.00002 -2.07398 D15 -0.01505 -0.00000 0.00000 -0.00002 -0.00002 -0.01507 D16 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 0.00001 0.00001 -3.11399 D19 0.03452 0.00000 0.00000 0.00001 0.00001 0.03453 D20 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 0.00000 0.00000 -0.00000 -0.00000 -3.11951 D22 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D23 -3.13451 -0.00000 0.00000 -0.00001 -0.00001 -3.13452 D24 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91887 -0.00000 0.00000 -0.00001 -0.00001 -0.91889 D31 1.25048 -0.00000 0.00000 -0.00001 -0.00001 1.25046 D32 -2.98444 -0.00000 0.00000 -0.00001 -0.00001 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00001 -0.00001 -2.98910 D34 -0.81973 -0.00000 0.00000 -0.00001 -0.00001 -0.81975 D35 1.22854 -0.00000 0.00000 -0.00001 -0.00001 1.22852 D36 1.17731 -0.00000 0.00000 -0.00001 -0.00001 1.17730 D37 -2.93653 -0.00000 0.00000 -0.00001 -0.00001 -2.93654 D38 -0.88826 -0.00000 0.00000 -0.00001 -0.00001 -0.88827 D39 1.15918 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02540 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 -0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 -0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13125 0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09629 -0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00893 -0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 -0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.07144 0.00000 0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 0.00000 0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 0.00000 0.00000 -0.00000 -0.00000 1.02030 D60 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06249 -0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02614 -0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93421 -0.00000 0.00000 -0.00003 -0.00003 1.93418 D64 -1.23863 -0.00000 0.00000 -0.00002 -0.00002 -1.23865 D65 -2.16754 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0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13686 -0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 0.00000 0.00000 0.00001 0.00001 3.13933 D88 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00132 D89 -3.05951 -0.00000 0.00000 -0.00008 -0.00008 -3.05958 D90 0.08265 -0.00000 0.00000 -0.00008 -0.00008 0.08257 D91 0.08563 -0.00000 0.00000 -0.00008 -0.00008 0.08555 D92 -3.05540 -0.00000 0.00000 -0.00009 -0.00009 -3.05549 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 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0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.215781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717521 2.571039 2 9 0 -3.569029 -1.119707 1.742110 3 9 0 -7.011737 -1.113250 -1.426534 4 8 0 -0.871372 0.273082 -1.265539 5 7 0 -2.120345 2.042580 0.712835 6 7 0 1.547401 -1.021875 0.237515 7 7 0 -1.811963 2.737062 -0.404575 8 7 0 -3.473044 3.764835 0.721328 9 7 0 8.646063 0.961516 -1.665566 10 6 0 -1.558781 -0.215581 -0.141348 11 6 0 -0.888441 -1.567458 0.262998 12 6 0 -1.430085 0.804263 1.015064 13 6 0 -3.037041 -0.461436 -0.474264 14 6 0 -0.806235 -2.524825 -0.929122 15 6 0 0.476072 -1.387602 0.873746 16 6 0 -3.968787 -0.897422 0.469177 17 6 0 -3.518164 -0.259365 -1.770200 18 6 0 2.649627 -0.972630 1.061987 19 6 0 -5.304877 -1.123498 0.181507 20 6 0 -4.850648 -0.472845 -2.110430 21 6 0 -3.111939 2.667131 1.367520 22 6 0 2.402369 -1.318541 2.368228 23 6 0 -5.723337 -0.901798 -1.122350 24 6 0 3.944640 -0.566126 0.496864 25 6 0 -2.653414 3.757821 -0.355634 26 6 0 5.123523 -0.588437 1.258142 27 6 0 4.012549 -0.142365 -0.838926 28 6 0 6.332666 -0.196568 0.707988 29 6 0 5.216854 0.251226 -1.400603 30 6 0 6.386801 0.227251 -0.628485 31 6 0 7.632075 0.631891 -1.200428 32 1 0 -1.531287 -2.011217 1.029343 33 1 0 -0.370863 1.027315 1.166631 34 1 0 -1.849767 0.411545 1.941059 35 1 0 -0.150368 -2.115417 -1.698760 36 1 0 -1.797033 -2.688985 -1.360409 37 1 0 -0.407140 -3.490107 -0.606786 38 1 0 -1.063174 1.229330 -1.327825 39 1 0 -2.812905 0.067738 -2.525793 40 1 0 -5.990693 -1.460208 0.949680 41 1 0 -5.210837 -0.312609 -3.120357 42 1 0 -3.526606 2.297204 2.294935 43 1 0 3.085496 -1.356965 3.204659 44 1 0 -2.666609 4.519264 -1.123454 45 1 0 5.103895 -0.920110 2.290972 46 1 0 3.102763 -0.125640 -1.428308 47 1 0 7.237924 -0.218696 1.305252 48 1 0 5.258033 0.578564 -2.434106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437684 0.000000 3 F 8.751026 4.678951 0.000000 4 O 4.616126 4.273543 6.296976 0.000000 5 N 5.081979 3.627417 6.201764 2.933431 0.000000 6 N 2.562443 5.333969 8.719876 3.128346 4.803037 7 N 5.937844 4.750812 6.550340 2.774376 1.351300 8 N 7.162849 4.990989 6.397763 4.786300 2.189985 9 N 9.353282 12.851157 15.796471 9.550683 11.078855 10 C 3.865282 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094157 6.368326 2.392552 3.840873 12 C 3.678377 2.967380 6.386947 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419866 2.918840 14 C 3.914430 4.091805 6.383433 2.818813 5.028329 15 C 1.750525 4.145922 7.837974 3.024900 4.305046 16 C 5.229853 1.352618 3.591635 3.738087 3.481338 17 C 6.259743 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257466 9.977698 4.400751 5.653851 19 C 6.535793 2.334237 2.345053 4.868300 4.521903 20 C 7.404426 4.111331 2.355448 4.135804 4.663983 21 C 5.965174 3.832674 6.107899 4.205307 1.342362 22 C 1.712523 6.007425 10.152229 5.143433 5.873023 23 C 7.496827 3.590774 1.340602 4.994237 5.001881 24 C 3.979659 7.636250 11.137370 5.196567 6.605758 25 C 7.079809 5.387872 6.623378 4.018333 2.089938 26 C 4.704442 8.722210 12.439753 6.561247 7.726140 27 C 4.975675 8.068288 11.082544 4.920090 6.692857 28 C 6.079267 9.998258 13.545094 7.484220 8.744553 29 C 6.293516 9.431216 12.304507 6.089763 7.842834 30 C 6.767552 10.322431 13.489057 7.286222 8.801482 31 C 8.192397 11.712871 14.749164 8.511263 10.037943 32 H 2.768476 2.335642 6.072315 3.304541 4.108580 33 H 3.280457 3.894759 7.443637 2.595154 2.073012 34 H 3.418375 2.310882 6.349143 3.355398 2.059616 35 H 4.381669 4.951593 6.939512 2.532283 5.194760 36 H 4.783740 3.902336 5.447977 3.104785 5.175961 37 H 3.818133 4.597135 7.066975 3.848515 5.940294 38 H 5.212520 4.606711 6.393968 0.977280 2.437884 39 H 6.469514 4.494079 4.498143 2.323780 3.855950 40 H 6.937104 2.570669 2.609464 5.841141 5.225439 41 H 8.360011 5.195241 2.598711 4.755454 5.458152 42 H 5.871813 3.461604 6.134058 4.881015 2.132005 43 H 2.447238 6.817480 11.111321 6.188419 6.698273 44 H 8.013466 6.389351 7.120196 4.612279 3.131186 45 H 4.435789 8.692566 12.674608 7.055232 7.966034 46 H 4.905847 7.453357 10.162602 3.997402 6.047026 47 H 6.778648 10.853243 14.536702 8.521238 9.645803 48 H 7.116990 9.911707 12.426772 6.247277 8.153958 6 7 8 9 10 6 N 0.000000 7 N 5.082048 0.000000 8 N 6.953527 2.254588 0.000000 9 N 7.612265 10.682367 12.666042 0.000000 10 C 3.231410 2.975146 4.500258 10.384973 0.000000 11 C 2.496324 4.452801 5.943365 10.050962 1.562185 12 C 3.578376 2.428357 3.609010 10.427812 1.547233 13 C 4.673096 3.425794 4.413718 11.829578 1.535099 14 C 3.026467 5.382759 7.028207 10.101627 2.553336 15 C 1.298573 4.886928 6.493563 8.872160 2.558257 16 C 5.522453 4.315647 4.695315 12.928544 2.577940 17 C 5.502026 3.708724 4.733279 12.225789 2.548383 18 C 1.377346 5.984848 7.748983 6.865691 4.442054 19 C 6.853260 5.239071 5.248125 14.226303 3.868046 20 C 6.837346 4.737832 5.279638 13.580004 3.844457 21 C 6.049390 2.198897 1.323978 12.262111 3.605414 22 C 2.314933 6.472785 7.941881 7.775209 4.817178 23 C 7.397789 5.390302 5.499130 14.499886 4.333218 24 C 2.453921 6.697919 8.592419 5.395663 5.551383 25 C 6.390943 1.323776 1.353399 11.713814 4.126992 26 C 3.744089 7.869215 9.650913 4.833086 6.837455 27 C 2.830057 6.511889 8.586892 4.834392 5.615310 28 C 4.878652 8.728056 10.575673 3.510944 7.937045 29 C 4.215341 7.521683 9.610534 3.512007 6.907450 30 C 5.072482 8.577238 10.561868 2.592093 7.972809 31 C 6.467293 9.708500 11.697527 1.163263 9.290409 32 H 3.329280 4.968003 6.101481 10.939750 2.143730 33 H 2.956716 2.732891 4.161231 9.451488 2.160266 34 H 4.061711 3.303249 3.920118 11.111826 2.194169 35 H 2.797752 5.289836 7.174564 9.319111 2.831702 36 H 4.064216 5.509612 6.985301 11.066957 2.767779 37 H 3.259639 6.386866 7.987355 10.143888 3.502204 38 H 3.785936 1.919982 4.054046 9.718800 1.934198 39 H 5.275926 3.553413 4.964686 11.525918 2.708999 40 H 7.584337 6.075596 5.804462 15.064491 4.730885 41 H 7.579719 5.313033 5.865494 13.991194 4.713960 42 H 6.402719 3.228132 2.152452 12.870257 4.015209 43 H 3.358863 7.332989 8.684136 7.746894 5.836765 44 H 7.093259 2.103200 2.150051 11.871311 4.960904 45 H 4.108004 8.274659 9.898302 5.633974 7.127679 46 H 2.448950 5.779067 7.937126 5.653882 4.836771 47 H 5.845272 9.672665 11.442654 3.493068 8.914857 48 H 4.844353 7.665699 9.815335 3.495148 7.235770 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526524 2.530296 0.000000 14 C 1.531163 3.905365 3.072616 0.000000 15 C 1.505741 2.908209 3.875162 2.487553 0.000000 16 C 3.159113 3.104631 1.395821 3.821704 4.490070 17 C 3.572177 3.639928 1.397055 3.632394 4.921107 18 C 3.675613 4.450123 5.912663 4.279814 2.220806 19 C 4.439443 4.407391 2.451824 4.840971 5.828235 20 C 4.746622 4.806242 2.442609 4.686511 6.173818 21 C 4.908732 2.534391 3.631212 6.127580 5.436773 22 C 3.914509 4.585308 6.196900 4.756341 2.439030 23 C 5.073314 5.090304 2.798235 5.181645 6.530932 24 C 4.941258 5.570832 7.049676 5.332988 3.584387 25 C 5.644150 3.478340 4.238321 6.573629 6.146579 26 C 6.171913 6.704363 8.343391 6.610277 4.731303 27 C 5.221573 5.827147 7.066223 5.376331 4.121957 28 C 7.363541 7.833024 9.447713 7.685364 5.978774 29 C 6.584057 7.093876 8.336232 6.648786 5.507580 30 C 7.546183 8.008614 9.450232 7.707404 6.308817 31 C 8.920647 9.330640 10.749544 9.013520 7.719386 32 H 1.094284 2.817334 2.632480 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829399 4.236646 3.128197 35 H 2.166450 4.186531 3.545127 1.090927 2.745893 36 H 2.172283 4.240318 2.699046 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.784001 3.750270 39 H 3.762284 3.871992 2.130501 3.646569 4.948964 40 H 5.149370 5.092273 3.427713 5.616218 6.467618 41 H 5.630706 5.713422 3.427732 5.394065 7.032027 42 H 5.101401 2.874430 3.939319 6.406788 5.623079 43 H 4.948722 5.464037 7.198743 5.796344 3.499026 44 H 6.490940 4.461332 5.036470 7.288206 6.982573 45 H 6.359232 6.877085 8.609980 6.919086 4.862492 46 H 4.568267 5.232733 6.222552 4.613626 3.713692 47 H 8.303207 8.732985 10.430748 8.661359 6.875695 48 H 7.046908 7.528521 8.586666 6.976485 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645336 6.824345 0.000000 19 C 1.385280 2.783565 8.004508 0.000000 20 C 2.759042 1.391705 8.158930 2.425417 0.000000 21 C 3.774552 4.309835 6.821793 4.537011 4.997868 22 C 6.661484 7.300764 1.373701 8.013828 8.566202 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920408 7.805583 1.470261 9.271661 9.174081 25 C 4.907321 4.345868 7.246313 5.580865 5.079928 26 C 9.131706 9.162855 2.511223 10.497475 10.528282 27 C 8.122991 7.588979 2.482009 9.424348 8.960033 28 C 10.328028 10.157963 3.780524 11.686265 11.536304 29 C 9.444124 8.757730 3.762024 10.728456 10.118434 30 C 10.474157 9.982417 4.273626 11.797286 11.356344 31 C 11.819745 11.200304 5.702437 13.128437 12.564509 32 H 2.737834 3.854103 4.308105 3.968231 4.821091 33 H 4.139579 4.492886 3.624098 5.471834 5.749615 34 H 2.893109 4.123968 4.788868 4.170152 5.118788 35 H 4.556730 3.846048 4.094834 5.575686 4.996013 36 H 3.357618 3.005541 5.346649 4.139230 3.846865 37 H 4.534870 4.633541 4.297246 5.496369 5.577596 38 H 4.024286 2.904976 4.934037 5.079954 4.225497 39 H 3.352229 1.084116 6.617687 3.867615 2.148756 40 H 2.153070 3.866932 8.654795 1.083423 3.411577 41 H 3.843104 2.165849 8.928300 3.401278 1.084143 42 H 3.706016 4.802233 7.096326 4.396593 5.369683 43 H 7.580036 8.340400 2.220076 8.921452 9.592403 44 H 5.794188 4.896807 7.949806 6.364286 5.537625 45 H 9.253811 9.553513 2.745286 10.622324 10.893361 46 H 7.362263 6.631097 2.669138 8.618332 7.990155 47 H 11.258333 11.187202 4.656185 12.625503 12.564435 48 H 9.784774 8.841070 4.629541 11.014241 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075047 8.853525 0.000000 24 C 7.810718 2.539041 9.808380 0.000000 25 C 2.090242 7.664843 5.632435 7.934582 0.000000 26 C 8.856271 3.028204 11.109425 1.403498 9.054004 27 C 7.969944 3.776494 9.769573 1.403040 7.738222 28 C 9.891225 4.411627 12.214528 2.425657 9.875126 29 C 9.103180 4.958788 11.004302 2.426308 8.679244 30 C 10.008153 5.219719 12.172679 2.803571 9.709009 31 C 11.232559 6.624901 13.443412 4.232401 10.783153 32 H 4.949723 4.212607 4.840855 5.688374 6.038139 33 H 3.200446 3.825923 6.132690 4.648786 3.870787 34 H 2.647582 4.610459 5.110175 6.051173 4.137416 35 H 6.406695 4.867429 5.732635 4.897975 6.524120 36 H 6.152930 5.780642 4.320483 6.397093 6.580597 37 H 7.008951 4.632467 5.935242 5.357770 7.592186 38 H 3.678260 5.671193 5.128455 5.624176 3.141223 39 H 4.690858 7.285073 3.373465 7.429849 4.283893 40 H 5.049429 8.513274 2.162547 9.985753 6.330016 41 H 5.781458 9.439140 2.145188 9.847402 5.545494 42 H 1.081154 6.944907 5.170791 8.200686 3.149823 43 H 7.614239 1.080627 9.824750 2.948849 8.471824 44 H 3.135867 8.483298 6.223463 8.496778 1.081442 45 H 9.012269 2.731842 11.352536 2.165179 9.437341 46 H 7.364696 4.040699 8.865443 2.146876 7.026056 47 H 10.744838 5.071702 13.204323 3.408799 10.789337 48 H 9.427137 5.900528 11.158076 3.409678 8.776030 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809049 6.141429 8.077002 7.520683 8.393762 33 H 5.727767 4.960314 6.829754 6.198030 7.037654 34 H 7.077649 6.511673 8.297137 7.818538 8.630039 35 H 6.236094 4.686377 7.176639 5.873412 7.026248 36 H 7.691762 6.364625 8.751137 7.605331 8.718674 37 H 6.518120 5.549317 7.615840 6.801252 7.744473 38 H 6.947426 5.280486 7.802318 6.356157 7.549527 39 H 8.816781 7.033952 9.704054 8.110286 9.394669 40 H 11.152620 10.246983 12.390334 11.578512 12.591286 41 H 11.227037 9.502882 12.162326 10.583582 11.874599 42 H 9.177506 8.521236 10.292840 9.710362 10.540719 43 H 2.921150 4.322646 4.257230 5.323289 5.301071 44 H 9.614925 8.150024 10.323769 8.968943 10.031481 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355019 3.255473 0.000000 34 H 9.991136 2.608147 1.779345 0.000000 35 H 8.268159 3.059467 4.258620 4.745711 0.000000 36 H 9.998094 2.498180 4.714952 4.529432 1.776223 37 H 9.053853 2.475427 4.853187 4.878071 1.774293 38 H 8.716680 4.034416 2.596616 3.460217 3.486852 39 H 10.543835 4.313187 4.529719 4.582423 3.541080 40 H 13.949180 4.494025 6.149579 4.651189 6.446156 41 H 13.019931 5.800377 6.602955 6.118752 5.556924 42 H 11.811308 4.913809 3.583909 2.548083 6.842501 43 H 6.635640 5.145359 4.667415 5.392692 5.923646 44 H 11.008201 6.969266 4.765359 5.189587 7.119089 45 H 4.581514 6.841627 5.918580 7.088665 6.704775 46 H 4.597874 5.574035 4.486546 6.014047 3.822985 47 H 2.675310 8.954792 7.711381 9.131680 8.198079 48 H 2.675982 8.049677 6.697100 8.348100 6.086794 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819063 0.000000 39 H 3.160639 4.704100 2.417847 0.000000 40 H 4.942993 6.141590 6.058142 4.950946 0.000000 41 H 4.516486 6.284110 4.774292 2.499650 4.300041 42 H 6.419895 7.186378 4.509240 5.359040 4.690371 43 H 6.815659 5.592487 6.666617 8.346196 9.352689 44 H 7.264376 8.337996 3.665575 4.669479 7.148531 45 H 8.005267 6.735978 7.466493 9.319484 11.188416 46 H 5.530221 4.930919 4.381902 6.019717 9.493515 47 H 9.738506 8.532586 8.828255 10.760023 13.291504 48 H 7.848799 7.210227 6.450194 8.087607 11.922266 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.484543 7.609234 0.000000 44 H 5.814440 4.166836 9.292434 0.000000 45 H 11.663844 9.210683 2.258231 10.080964 0.000000 46 H 8.486102 7.980054 4.793834 7.413078 4.297529 47 H 13.212361 11.098844 4.705960 11.244850 2.453100 48 H 10.529120 10.123608 6.345224 8.946892 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739913 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683464550 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3360 2822. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0073 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 0.000000634 -0.000002950 -0.000002079 2 9 0.000000413 -0.000001998 -0.000000589 3 9 -0.000000363 0.000001361 0.000000252 4 8 -0.000000332 0.000001505 0.000000601 5 7 -0.000000019 -0.000000771 0.000002589 6 7 0.000000087 -0.000000413 -0.000001339 7 7 -0.000000035 0.000000345 0.000003554 8 7 0.000000125 -0.000000750 0.000004986 9 7 -0.000000300 0.000002100 -0.000000546 10 6 -0.000000042 0.000000036 0.000000119 11 6 0.000000105 -0.000000287 -0.000001450 12 6 0.000000120 -0.000001118 0.000001216 13 6 -0.000000141 0.000000399 0.000000352 14 6 -0.000000136 0.000000998 -0.000002467 15 6 0.000000079 -0.000000890 -0.000001485 16 6 0.000000268 -0.000000691 0.000000004 17 6 -0.000000314 0.000001862 0.000000540 18 6 0.000000321 -0.000001052 -0.000001447 19 6 0.000000078 -0.000000350 -0.000000066 20 6 -0.000000418 0.000002196 0.000000482 21 6 0.000000293 -0.000001694 0.000003796 22 6 0.000000555 -0.000002543 -0.000001870 23 6 -0.000000142 0.000001071 0.000000274 24 6 0.000000102 -0.000000509 -0.000001350 25 6 -0.000000244 0.000000083 0.000004738 26 6 0.000000234 -0.000001313 -0.000001594 27 6 -0.000000128 0.000001009 -0.000000775 28 6 0.000000202 -0.000000641 -0.000001475 29 6 -0.000000271 0.000001715 -0.000000708 30 6 -0.000000150 0.000000826 -0.000000861 31 6 -0.000000338 0.000001471 -0.000000814 32 1 0.000000224 -0.000001231 -0.000001853 33 1 0.000000165 -0.000001281 0.000001316 34 1 0.000000362 -0.000002263 0.000000978 35 1 -0.000000280 0.000001854 -0.000002223 36 1 -0.000000213 0.000001425 -0.000002542 37 1 -0.000000017 0.000000637 -0.000003699 38 1 -0.000000202 0.000001407 0.000001653 39 1 -0.000000546 0.000002678 0.000000725 40 1 0.000000222 -0.000001233 -0.000000315 41 1 -0.000000606 0.000003297 0.000000812 42 1 0.000000359 -0.000002705 0.000003416 43 1 0.000000697 -0.000003488 -0.000002009 44 1 -0.000000337 0.000001124 0.000005657 45 1 0.000000465 -0.000002439 -0.000001942 46 1 -0.000000288 0.000001667 -0.000000677 47 1 0.000000257 -0.000001285 -0.000001603 48 1 -0.000000505 0.000002826 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000060 Search for a local minimum. Step number 135 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 135 DE= 3.50D-11 DEPred=-2.22D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.19505414D-12. 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=T Rises=F RFO-DIIS coefs: 0.37349 0.62651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 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D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.584928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717527 2.571042 2 9 0 -3.569025 -1.119695 1.742118 3 9 0 -7.011742 -1.113253 -1.426517 4 8 0 -0.871374 0.273067 -1.265547 5 7 0 -2.120336 2.042582 0.712815 6 7 0 1.547398 -1.021878 0.237519 7 7 0 -1.811955 2.737053 -0.404603 8 7 0 -3.473024 3.764847 0.721300 9 7 0 8.646055 0.961550 -1.665551 10 6 0 -1.558781 -0.215587 -0.141351 11 6 0 -0.888443 -1.567462 0.263003 12 6 0 -1.430080 0.804265 1.015052 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806239 -2.524837 -0.929111 15 6 0 0.476070 -1.387606 0.873750 16 6 0 -3.968787 -0.897418 0.469184 17 6 0 -3.518168 -0.259378 -1.770198 18 6 0 2.649626 -0.972634 1.061990 19 6 0 -5.304878 -1.123494 0.181520 20 6 0 -4.850653 -0.472858 -2.110423 21 6 0 -3.111923 2.667145 1.367500 22 6 0 2.402369 -1.318547 2.368230 23 6 0 -5.723341 -0.901802 -1.122338 24 6 0 3.944638 -0.566127 0.496867 25 6 0 -2.653400 3.757817 -0.355667 26 6 0 5.123531 -0.588499 1.258127 27 6 0 4.012534 -0.142300 -0.838903 28 6 0 6.332673 -0.196621 0.707975 29 6 0 5.216837 0.251300 -1.400576 30 6 0 6.386795 0.227267 -0.628477 31 6 0 7.632067 0.631917 -1.200416 32 1 0 -1.531290 -2.011215 1.029350 33 1 0 -0.370857 1.027316 1.166617 34 1 0 -1.849762 0.411556 1.941051 35 1 0 -0.150371 -2.115434 -1.698752 36 1 0 -1.797037 -2.688997 -1.360397 37 1 0 -0.407146 -3.490118 -0.606769 38 1 0 -1.063171 1.229315 -1.327840 39 1 0 -2.812910 0.067718 -2.525796 40 1 0 -5.990692 -1.460197 0.949697 41 1 0 -5.210845 -0.312629 -3.120350 42 1 0 -3.526588 2.297230 2.294920 43 1 0 3.085496 -1.356966 3.204662 44 1 0 -2.666595 4.519253 -1.123493 45 1 0 5.103912 -0.920229 2.290938 46 1 0 3.102740 -0.125530 -1.428271 47 1 0 7.237938 -0.218796 1.305225 48 1 0 5.258007 0.578690 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081990 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333964 8.719876 3.128346 4.803030 7 N 5.937854 4.750812 6.550340 2.774373 1.351300 8 N 7.162859 4.990996 6.397773 4.786301 2.189984 9 N 9.353280 12.851146 15.796472 9.550678 11.078828 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678387 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383435 2.818812 5.028329 15 C 1.750525 4.145918 7.837973 3.024902 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653847 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832681 6.107907 4.205307 1.342362 22 C 1.712523 6.007421 10.152228 5.143439 5.873027 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137369 5.196568 6.605748 25 C 7.079819 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722210 12.439756 6.561258 7.726161 27 C 4.975673 8.068272 11.082540 4.920072 6.692805 28 C 6.079266 9.998256 13.545097 7.484229 8.744565 29 C 6.293515 9.431200 12.304504 6.089747 7.842782 30 C 6.767551 10.322422 13.489057 7.286218 8.801461 31 C 8.192396 11.712861 14.749165 8.511258 10.037918 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951593 6.939516 2.532281 5.194759 36 H 4.783737 3.902339 5.447980 3.104783 5.175962 37 H 3.818125 4.597135 7.066976 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871823 3.461613 6.134068 4.881017 2.132005 43 H 2.447239 6.817476 11.111319 6.188424 6.698277 44 H 8.013477 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692573 12.674612 7.055252 7.966084 46 H 4.905846 7.453333 10.162595 3.997366 6.046940 47 H 6.778647 10.853246 14.536707 8.521252 9.645832 48 H 7.116989 9.911685 12.426768 6.247251 8.153881 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953519 2.254588 0.000000 9 N 7.612265 10.682339 12.666002 0.000000 10 C 3.231408 2.975144 4.500260 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578370 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413723 11.829574 1.535099 14 C 3.026470 5.382756 7.028209 10.101638 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695323 12.928537 2.577940 17 C 5.502027 3.708722 4.733285 12.225790 2.548383 18 C 1.377346 5.984846 7.748977 6.865691 4.442053 19 C 6.853258 5.239072 5.248135 14.226299 3.868046 20 C 6.837347 4.737830 5.279645 13.580006 3.844457 21 C 6.049382 2.198897 1.323978 12.262075 3.605416 22 C 2.314934 6.472791 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499139 14.499886 4.333218 24 C 2.453921 6.697911 8.592404 5.395662 5.551380 25 C 6.390936 1.323776 1.353400 11.713778 4.126991 26 C 3.744087 7.869240 9.650936 4.833085 6.837463 27 C 2.830060 6.511833 8.586828 4.834392 5.615292 28 C 4.878650 8.728072 10.575684 3.510943 7.937050 29 C 4.215344 7.521626 9.610466 3.512008 6.907433 30 C 5.072482 8.577217 10.561838 2.592093 7.972804 31 C 6.467294 9.708474 11.697491 1.163263 9.290402 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956708 2.732892 4.161229 9.451466 2.160266 34 H 4.061706 3.303249 3.920119 11.111807 2.194169 35 H 2.797755 5.289832 7.174565 9.319122 2.831702 36 H 4.064218 5.509609 6.985306 11.066968 2.767779 37 H 3.259643 6.386863 7.987358 10.143905 3.502204 38 H 3.785933 1.919979 4.054046 9.718786 1.934199 39 H 5.275928 3.553410 4.964689 11.525920 2.708999 40 H 7.584334 6.075597 5.804472 15.064485 4.730885 41 H 7.579721 5.313031 5.865501 13.991199 4.713961 42 H 6.402711 3.228132 2.152452 12.870221 4.015212 43 H 3.358863 7.332994 8.684137 7.746890 5.836768 44 H 7.093252 2.103200 2.150051 11.871273 4.960903 45 H 4.107999 8.274713 9.898361 5.633975 7.127695 46 H 2.448956 5.778971 7.937024 5.653882 4.836740 47 H 5.845270 9.672700 11.442688 3.493067 8.914868 48 H 4.844356 7.665612 9.815234 3.495148 7.235745 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490068 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828233 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570824 7.049674 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704379 8.343397 6.610264 4.731302 27 C 5.221577 5.827107 7.066211 5.376355 4.121959 28 C 7.363540 7.833032 9.447717 7.685356 5.978773 29 C 6.584060 7.093838 8.336221 6.648809 5.507581 30 C 7.546183 8.008599 9.450228 7.707412 6.308817 31 C 8.920648 9.330622 10.749540 9.013529 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762284 3.871992 2.130501 3.646570 4.948966 40 H 5.149368 5.092273 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101405 2.874431 3.939326 6.406793 5.623078 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359226 6.877123 8.609991 6.919059 4.862488 46 H 4.568273 5.232667 6.222531 4.613670 3.713695 47 H 8.303204 8.733006 10.430756 8.661344 6.875693 48 H 7.046913 7.528465 8.586648 6.976521 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824346 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309840 6.821787 4.537019 4.997874 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271658 9.174083 25 C 4.907325 4.345869 7.246310 5.580869 5.079931 26 C 9.131709 9.162862 2.511223 10.497477 10.528288 27 C 8.122978 7.588972 2.482009 9.424339 8.960029 28 C 10.328030 10.157970 3.780524 11.686267 11.536310 29 C 9.444111 8.757724 3.762024 10.728447 10.118431 30 C 10.474152 9.982417 4.273626 11.797282 11.356346 31 C 11.819739 11.200304 5.702437 13.128433 12.564511 32 H 2.737831 3.854100 4.308105 3.968228 4.821088 33 H 4.139578 4.492887 3.624095 5.471833 5.749615 34 H 2.893107 4.123966 4.788865 4.170149 5.118786 35 H 4.556732 3.846051 4.094834 5.575689 4.996016 36 H 3.357621 3.005542 5.346650 4.139234 3.846867 37 H 4.534871 4.633541 4.297247 5.496370 5.577597 38 H 4.024288 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706026 4.802239 7.096319 4.396604 5.369691 43 H 7.580034 8.340402 2.220076 8.921449 9.592404 44 H 5.794191 4.896807 7.949803 6.364290 5.537627 45 H 9.253819 9.553524 2.745284 10.622329 10.893369 46 H 7.362244 6.631082 2.669138 8.618317 7.990145 47 H 11.258338 11.187212 4.656184 12.625507 12.564443 48 H 9.784757 8.841059 4.629541 11.014229 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810704 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632439 7.934571 0.000000 26 C 8.856291 3.028205 11.109429 1.403498 9.054030 27 C 7.969886 3.776492 9.769567 1.403040 7.738159 28 C 9.891234 4.411627 12.214532 2.425657 9.875141 29 C 9.103120 4.958786 11.004297 2.426308 8.679178 30 C 10.008126 5.219717 12.172678 2.803570 9.708983 31 C 11.232527 6.624899 13.443411 4.232400 10.783121 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648776 3.870787 34 H 2.647583 4.610462 5.110173 6.051165 4.137416 35 H 6.406696 4.867428 5.732639 4.897978 6.524118 36 H 6.152935 5.780641 4.320486 6.397096 6.580597 37 H 7.008955 4.632463 5.935244 5.357775 7.592185 38 H 3.678260 5.671199 5.128457 5.624172 3.141221 39 H 4.690861 7.285078 3.373465 7.429852 4.283892 40 H 5.049438 8.513270 2.162547 9.985749 6.330020 41 H 5.781464 9.439143 2.145188 9.847405 5.545496 42 H 1.081154 6.944908 5.170801 8.200672 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471828 44 H 3.135867 8.483303 6.223466 8.496767 1.081442 45 H 9.012322 2.731843 11.352541 2.165178 9.437401 46 H 7.364605 4.040697 8.865432 2.146876 7.025953 47 H 10.744867 5.071702 13.204329 3.408799 10.789374 48 H 9.427049 5.900526 11.158068 3.409678 8.775930 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520687 8.393764 33 H 5.727786 4.960265 6.829765 6.197984 7.037635 34 H 7.077663 6.511637 8.297144 7.818503 8.630024 35 H 6.236081 4.686404 7.176631 5.873437 7.026257 36 H 7.691751 6.364648 8.751130 7.605353 8.718682 37 H 6.518099 5.549355 7.615827 6.801288 7.744486 38 H 6.947442 5.280452 7.802329 6.356123 7.549517 39 H 8.816791 7.033947 9.704063 8.110281 9.394672 40 H 11.152620 10.246973 12.390333 11.578502 12.591281 41 H 11.227043 9.502881 12.162333 10.583581 11.874603 42 H 9.177523 8.521180 10.292847 9.710304 10.540691 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614952 8.149959 10.323786 8.968874 10.031454 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354997 3.255475 0.000000 34 H 9.991119 2.608150 1.779345 0.000000 35 H 8.268169 3.059467 4.258618 4.745711 0.000000 36 H 9.998103 2.498180 4.714952 4.529434 1.776223 37 H 9.053868 2.475427 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543837 4.313186 4.529720 4.582422 3.541083 40 H 13.949175 4.494022 6.149578 4.651186 6.446158 41 H 13.019935 5.800374 6.602955 6.118750 5.556928 42 H 11.811275 4.913815 3.583906 2.548084 6.842504 43 H 6.635637 5.145360 4.667419 5.392695 5.923645 44 H 11.008167 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841620 5.918626 7.088700 6.704747 46 H 4.597874 5.574042 4.486465 6.013989 3.823037 47 H 2.675310 8.954789 7.711406 9.131699 8.198063 48 H 2.675982 8.049683 6.697035 8.348050 6.086834 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704100 2.417849 0.000000 40 H 4.942998 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419903 7.186384 4.509241 5.359045 4.690382 43 H 6.815658 5.592484 6.666622 8.346200 9.352684 44 H 7.264374 8.337994 3.665572 4.669478 7.148535 45 H 8.005241 6.735933 7.466526 9.319498 11.188419 46 H 5.530261 4.930985 4.381838 6.019703 9.493501 47 H 9.738492 8.532560 8.828277 10.760036 13.291506 48 H 7.848833 7.210281 6.450142 8.087596 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609233 0.000000 44 H 5.814441 4.166836 9.292439 0.000000 45 H 11.663852 9.210732 2.258237 10.081026 0.000000 46 H 8.486096 7.979969 4.793829 7.412970 4.297529 47 H 13.212371 11.098869 4.705961 11.244891 2.453101 48 H 10.529117 10.123526 6.345218 8.946784 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685869159 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3266 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 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 0.000000567 -0.000002853 -0.000001990 2 9 0.000000402 -0.000002057 -0.000000372 3 9 -0.000000256 0.000001371 0.000000281 4 8 -0.000000269 0.000001362 0.000000583 5 7 -0.000000040 -0.000000829 0.000002877 6 7 0.000000050 -0.000000240 -0.000001365 7 7 -0.000000067 0.000000349 0.000003455 8 7 0.000000016 -0.000000986 0.000005088 9 7 -0.000000386 0.000002045 -0.000000559 10 6 -0.000000051 0.000000077 0.000000178 11 6 0.000000062 -0.000000318 -0.000001470 12 6 0.000000195 -0.000001204 0.000001273 13 6 -0.000000097 0.000000426 0.000000163 14 6 -0.000000113 0.000000982 -0.000002545 15 6 0.000000240 -0.000001003 -0.000001512 16 6 0.000000106 -0.000000629 -0.000000213 17 6 -0.000000301 0.000001839 0.000000596 18 6 0.000000187 -0.000001138 -0.000001543 19 6 0.000000094 -0.000000369 -0.000000041 20 6 -0.000000407 0.000002192 0.000000549 21 6 0.000000253 -0.000001628 0.000003680 22 6 0.000000527 -0.000002603 -0.000001782 23 6 -0.000000217 0.000001067 0.000000247 24 6 0.000000163 -0.000000462 -0.000001305 25 6 -0.000000169 0.000000326 0.000004744 26 6 0.000000305 -0.000001278 -0.000001557 27 6 -0.000000188 0.000001011 -0.000000913 28 6 0.000000140 -0.000000636 -0.000001372 29 6 -0.000000274 0.000001661 -0.000000699 30 6 -0.000000132 0.000000843 -0.000000925 31 6 -0.000000216 0.000001522 -0.000000777 32 1 0.000000271 -0.000001201 -0.000001830 33 1 0.000000198 -0.000001319 0.000001314 34 1 0.000000393 -0.000002217 0.000000919 35 1 -0.000000290 0.000001851 -0.000002210 36 1 -0.000000188 0.000001439 -0.000002517 37 1 -0.000000030 0.000000641 -0.000003689 38 1 -0.000000288 0.000001418 0.000001670 39 1 -0.000000523 0.000002697 0.000000743 40 1 0.000000226 -0.000001237 -0.000000319 41 1 -0.000000626 0.000003301 0.000000790 42 1 0.000000425 -0.000002642 0.000003305 43 1 0.000000692 -0.000003494 -0.000002026 44 1 -0.000000341 0.000001166 0.000005627 45 1 0.000000478 -0.000002415 -0.000001955 46 1 -0.000000283 0.000001632 -0.000000667 47 1 0.000000268 -0.000001267 -0.000001598 48 1 -0.000000507 0.000002807 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 Search for a local minimum. Step number 136 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 136 DE= -3.41D-11 DEPred=-2.58D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.88124764D-13. 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=T Rises=F RFO-DIIS coefs: 0.58265 0.41735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.026832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571033 2 9 0 -3.569020 -1.119694 1.742119 3 9 0 -7.011748 -1.113243 -1.426504 4 8 0 -0.871375 0.273062 -1.265554 5 7 0 -2.120327 2.042580 0.712812 6 7 0 1.547396 -1.021881 0.237516 7 7 0 -1.811950 2.737049 -0.404607 8 7 0 -3.473008 3.764851 0.721304 9 7 0 8.646051 0.961569 -1.665539 10 6 0 -1.558781 -0.215590 -0.141356 11 6 0 -0.888445 -1.567467 0.262996 12 6 0 -1.430074 0.804261 1.015047 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806242 -2.524841 -0.929119 15 6 0 0.476068 -1.387615 0.873744 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518173 -0.259377 -1.770197 18 6 0 2.649623 -0.972641 1.061987 19 6 0 -5.304879 -1.123488 0.181527 20 6 0 -4.850660 -0.472853 -2.110417 21 6 0 -3.111907 2.667148 1.367503 22 6 0 2.402367 -1.318564 2.368225 23 6 0 -5.723345 -0.901795 -1.122329 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653390 3.757817 -0.355668 26 6 0 5.123524 -0.588475 1.258136 27 6 0 4.012536 -0.142319 -0.838908 28 6 0 6.332665 -0.196593 0.707987 29 6 0 5.216839 0.251286 -1.400579 30 6 0 6.386792 0.227276 -0.628471 31 6 0 7.632063 0.631931 -1.200407 32 1 0 -1.531293 -2.011220 1.029342 33 1 0 -0.370850 1.027309 1.166609 34 1 0 -1.849754 0.411553 1.941047 35 1 0 -0.150372 -2.115438 -1.698759 36 1 0 -1.797040 -2.688997 -1.360407 37 1 0 -0.407153 -3.490123 -0.606778 38 1 0 -1.063171 1.229310 -1.327846 39 1 0 -2.812917 0.067717 -2.525797 40 1 0 -5.990691 -1.460189 0.949706 41 1 0 -5.210855 -0.312623 -3.120344 42 1 0 -3.526568 2.297235 2.294926 43 1 0 3.085494 -1.356992 3.204656 44 1 0 -2.666587 4.519252 -1.123494 45 1 0 5.103901 -0.920188 2.290953 46 1 0 3.102745 -0.125566 -1.428282 47 1 0 7.237926 -0.218749 1.305244 48 1 0 5.258012 0.578662 -2.434070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081996 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128346 4.803022 7 N 5.937862 4.750811 6.550338 2.774372 1.351300 8 N 7.162864 4.990998 6.397778 4.786302 2.189984 9 N 9.353281 12.851138 15.796475 9.550677 11.078810 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914422 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746579 3.663102 18 C 2.538324 6.257454 9.977698 4.400757 5.653841 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832684 6.107912 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143444 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636236 11.137370 5.196569 6.605737 25 C 7.079826 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722199 12.439754 6.561256 7.726138 27 C 4.975674 8.068269 11.082545 4.920077 6.692805 28 C 6.079266 9.998245 13.545097 7.484226 8.744541 29 C 6.293515 9.431196 12.304509 6.089750 7.842778 30 C 6.767551 10.322414 13.489059 7.286217 8.801446 31 C 8.192396 11.712853 14.749168 8.511257 10.037901 32 H 2.768475 2.335638 6.072308 3.304540 4.108583 33 H 3.280477 3.894756 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939524 2.532281 5.194759 36 H 4.783734 3.902345 5.447986 3.104778 5.175962 37 H 3.818120 4.597136 7.066979 3.848513 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323782 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461619 6.134076 4.881019 2.132005 43 H 2.447239 6.817469 11.111316 6.188430 6.698279 44 H 8.013485 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692559 12.674609 7.055248 7.966053 46 H 4.905847 7.453335 10.162602 3.997377 6.046952 47 H 6.778647 10.853233 14.536705 8.521247 9.645802 48 H 7.116989 9.911684 12.426775 6.247256 8.153883 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682324 12.665977 0.000000 10 C 3.231406 2.975143 4.500262 10.384961 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427779 1.547233 13 C 4.673094 3.425791 4.413727 11.829572 1.535099 14 C 3.026473 5.382754 7.028211 10.101644 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522447 4.315645 4.695326 12.928534 2.577940 17 C 5.502028 3.708720 4.733289 12.225793 2.548384 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226297 3.868046 20 C 6.837349 4.737829 5.279650 13.580010 3.844457 21 C 6.049373 2.198897 1.323978 12.262052 3.605418 22 C 2.314934 6.472794 7.941882 7.775207 4.817182 23 C 7.397789 5.390299 5.499144 14.499888 4.333218 24 C 2.453921 6.697903 8.592390 5.395662 5.551377 25 C 6.390930 1.323776 1.353400 11.713758 4.126992 26 C 3.744088 7.869220 9.650906 4.833085 6.837457 27 C 2.830059 6.511836 8.586827 4.834392 5.615293 28 C 4.878651 8.728050 10.575652 3.510943 7.937043 29 C 4.215343 7.521625 9.610461 3.512008 6.907433 30 C 5.072482 8.577205 10.561817 2.592093 7.972800 31 C 6.467294 9.708460 11.697468 1.163263 9.290398 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956697 2.732893 4.161228 9.451449 2.160266 34 H 4.061697 3.303249 3.920119 11.111791 2.194169 35 H 2.797757 5.289830 7.174567 9.319127 2.831703 36 H 4.064220 5.509606 6.985309 11.066973 2.767778 37 H 3.259649 6.386862 7.987360 10.143916 3.502204 38 H 3.785932 1.919978 4.054047 9.718781 1.934198 39 H 5.275931 3.553409 4.964694 11.525925 2.708999 40 H 7.584331 6.075595 5.804476 15.064482 4.730885 41 H 7.579724 5.313029 5.865506 13.991206 4.713961 42 H 6.402701 3.228132 2.152452 12.870196 4.015215 43 H 3.358864 7.333001 8.684138 7.746891 5.836770 44 H 7.093247 2.103200 2.150051 11.871254 4.960903 45 H 4.108001 8.274686 9.898321 5.633974 7.127687 46 H 2.448954 5.778988 7.937039 5.653882 4.836746 47 H 5.845272 9.672672 11.442647 3.493067 8.914859 48 H 4.844355 7.665619 9.815238 3.495149 7.235747 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570814 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704360 8.343392 6.610274 4.731303 27 C 5.221576 5.827106 7.066214 5.376353 4.121959 28 C 7.363541 7.833013 9.447713 7.685366 5.978773 29 C 6.584059 7.093833 8.336223 6.648809 5.507581 30 C 7.546184 8.008586 9.450227 7.707417 6.308817 31 C 8.920648 9.330608 10.749539 9.013534 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745892 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467612 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939331 6.406798 5.623075 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359229 6.877099 8.609985 6.919073 4.862490 46 H 4.568271 5.232675 6.222537 4.613661 3.713694 47 H 8.303206 8.732983 10.430750 8.661356 6.875694 48 H 7.046912 7.528465 8.586652 6.976517 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309845 6.821777 4.537024 4.997879 22 C 6.661479 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271655 9.174085 25 C 4.907325 4.345870 7.246305 5.580869 5.079932 26 C 9.131702 9.162862 2.511223 10.497471 10.528288 27 C 8.122979 7.588978 2.482009 9.424341 8.960035 28 C 10.328023 10.157969 3.780524 11.686261 11.536311 29 C 9.444111 8.757730 3.762024 10.728448 10.118437 30 C 10.474148 9.982420 4.273626 11.797280 11.356349 31 C 11.819735 11.200306 5.702437 13.128431 12.564515 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556737 3.846057 4.094836 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706032 4.802246 7.096307 4.396611 5.369698 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794191 4.896807 7.949799 6.364289 5.537627 45 H 9.253810 9.553522 2.745285 10.622321 10.893367 46 H 7.362248 6.631091 2.669138 8.618322 7.990154 47 H 11.258329 11.187210 4.656184 12.625500 12.564443 48 H 9.784759 8.841067 4.629541 11.014232 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075060 8.853523 0.000000 24 C 7.810689 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632439 7.934561 0.000000 26 C 8.856262 3.028204 11.109426 1.403498 9.054005 27 C 7.969884 3.776493 9.769571 1.403040 7.738162 28 C 9.891204 4.411627 12.214530 2.425657 9.875115 29 C 9.103113 4.958787 11.004301 2.426308 8.679176 30 C 10.008105 5.219717 12.172679 2.803571 9.708967 31 C 11.232505 6.624899 13.443413 4.232401 10.783102 32 H 4.949730 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648764 3.870787 34 H 2.647583 4.610458 5.110172 6.051154 4.137416 35 H 6.406699 4.867427 5.732646 4.897982 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580596 37 H 7.008957 4.632463 5.935245 5.357783 7.592185 38 H 3.678261 5.671204 5.128457 5.624171 3.141222 39 H 4.690866 7.285081 3.373465 7.429857 4.283894 40 H 5.049442 8.513264 2.162546 9.985745 6.330021 41 H 5.781469 9.439144 2.145188 9.847410 5.545497 42 H 1.081154 6.944901 5.170808 8.200655 3.149823 43 H 7.614237 1.080627 9.824747 2.948848 8.471833 44 H 3.135867 8.483307 6.223466 8.496759 1.081442 45 H 9.012283 2.731842 11.352537 2.165178 9.437367 46 H 7.364616 4.040698 8.865439 2.146876 7.025970 47 H 10.744828 5.071702 13.204326 3.408799 10.789339 48 H 9.427050 5.900527 11.158074 3.409678 8.775937 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520687 8.393764 33 H 5.727764 4.960262 6.829742 6.197978 7.037619 34 H 7.077643 6.511633 8.297123 7.818496 8.630010 35 H 6.236090 4.686401 7.176640 5.873436 7.026261 36 H 7.691759 6.364645 8.751139 7.605352 8.718686 37 H 6.518117 5.549354 7.615844 6.801290 7.744495 38 H 6.947434 5.280457 7.802320 6.356126 7.549513 39 H 8.816792 7.033955 9.704065 8.110289 9.394677 40 H 11.152613 10.246974 12.390327 11.578502 12.591277 41 H 11.227046 9.502889 12.162336 10.583590 11.874609 42 H 9.177491 8.521175 10.292814 9.710295 10.540668 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614929 8.149964 10.323761 8.968874 10.031439 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354981 3.255477 0.000000 34 H 9.991104 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745711 0.000000 36 H 9.998107 2.498180 4.714950 4.529435 1.776223 37 H 9.053878 2.475426 4.853185 4.878072 1.774293 38 H 8.716662 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541088 40 H 13.949171 4.494019 6.149578 4.651186 6.446165 41 H 13.019941 5.800371 6.602956 6.118750 5.556935 42 H 11.811250 4.913819 3.583904 2.548084 6.842507 43 H 6.635638 5.145359 4.667423 5.392692 5.923643 44 H 11.008150 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841623 5.918597 7.088674 6.704760 46 H 4.597874 5.574040 4.486473 6.013994 3.823026 47 H 2.675310 8.954791 7.711378 9.131674 8.198074 48 H 2.675982 8.049682 6.697033 8.348049 6.086828 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359050 4.690390 43 H 6.815657 5.592482 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005255 6.735957 7.466514 9.319498 11.188410 46 H 5.530252 4.930973 4.381853 6.019714 9.493505 47 H 9.738503 8.532582 8.828264 10.760036 13.291497 48 H 7.848828 7.210277 6.450149 8.087606 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814441 4.166836 9.292446 0.000000 45 H 11.663852 9.210691 2.258234 10.080994 0.000000 46 H 8.486107 7.979977 4.793832 7.412990 4.297529 47 H 13.212372 11.098828 4.705960 11.244856 2.453101 48 H 10.529128 10.123524 6.345221 8.946794 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687112572 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2855 833. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 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 0.000000563 -0.000002856 -0.000001905 2 9 0.000000365 -0.000002061 -0.000000397 3 9 -0.000000252 0.000001374 0.000000272 4 8 -0.000000286 0.000001351 0.000000590 5 7 0.000000133 -0.000000826 0.000002761 6 7 0.000000084 -0.000000271 -0.000001322 7 7 -0.000000212 0.000000368 0.000003543 8 7 0.000000016 -0.000000895 0.000004970 9 7 -0.000000415 0.000002027 -0.000000571 10 6 -0.000000011 0.000000117 0.000000168 11 6 0.000000130 -0.000000373 -0.000001467 12 6 0.000000195 -0.000001183 0.000001273 13 6 -0.000000060 0.000000419 0.000000212 14 6 -0.000000126 0.000001008 -0.000002533 15 6 0.000000226 -0.000000942 -0.000001584 16 6 0.000000141 -0.000000631 -0.000000121 17 6 -0.000000352 0.000001849 0.000000508 18 6 0.000000296 -0.000001110 -0.000001523 19 6 0.000000017 -0.000000371 -0.000000116 20 6 -0.000000400 0.000002188 0.000000549 21 6 0.000000195 -0.000001664 0.000003657 22 6 0.000000496 -0.000002575 -0.000001886 23 6 -0.000000189 0.000001054 0.000000293 24 6 0.000000092 -0.000000467 -0.000001336 25 6 -0.000000102 0.000000290 0.000004788 26 6 0.000000188 -0.000001291 -0.000001613 27 6 -0.000000197 0.000000980 -0.000000774 28 6 0.000000135 -0.000000680 -0.000001287 29 6 -0.000000413 0.000001671 -0.000000727 30 6 -0.000000217 0.000000809 -0.000000906 31 6 0.000000031 0.000001613 -0.000000833 32 1 0.000000269 -0.000001223 -0.000001814 33 1 0.000000219 -0.000001340 0.000001314 34 1 0.000000381 -0.000002221 0.000000928 35 1 -0.000000287 0.000001853 -0.000002215 36 1 -0.000000206 0.000001433 -0.000002524 37 1 -0.000000022 0.000000631 -0.000003693 38 1 -0.000000305 0.000001414 0.000001671 39 1 -0.000000506 0.000002712 0.000000736 40 1 0.000000244 -0.000001236 -0.000000310 41 1 -0.000000617 0.000003297 0.000000809 42 1 0.000000391 -0.000002667 0.000003374 43 1 0.000000671 -0.000003499 -0.000002037 44 1 -0.000000354 0.000001162 0.000005655 45 1 0.000000503 -0.000002440 -0.000001963 46 1 -0.000000277 0.000001656 -0.000000666 47 1 0.000000309 -0.000001290 -0.000001610 48 1 -0.000000483 0.000002835 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000028 Search for a local minimum. Step number 137 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 137 DE= 1.46D-11 DEPred=-5.03D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.05333644D-12. 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=T Rises=F RFO-DIIS coefs: 0.51334 0.48666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 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1.98158 0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 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2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 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0.00312 0.00000 -0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00000 0.00000 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05955 0.00000 0.00001 -0.00000 0.00001 -3.05954 D90 0.08260 0.00000 0.00001 -0.00000 0.00001 0.08261 D91 0.08558 0.00000 0.00001 -0.00000 0.00001 0.08559 D92 -3.05546 0.00000 0.00001 -0.00000 0.00001 -3.05545 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D96 -3.13993 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0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.020671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717528 2.571040 2 9 0 -3.569025 -1.119698 1.742116 3 9 0 -7.011741 -1.113252 -1.426519 4 8 0 -0.871374 0.273070 -1.265546 5 7 0 -2.120338 2.042582 0.712819 6 7 0 1.547399 -1.021878 0.237518 7 7 0 -1.811957 2.737055 -0.404598 8 7 0 -3.473027 3.764845 0.721306 9 7 0 8.646057 0.961545 -1.665553 10 6 0 -1.558781 -0.215585 -0.141351 11 6 0 -0.888443 -1.567461 0.263001 12 6 0 -1.430081 0.804265 1.015054 13 6 0 -3.037042 -0.461440 -0.474262 14 6 0 -0.806238 -2.524835 -0.929114 15 6 0 0.476070 -1.387606 0.873748 16 6 0 -3.968787 -0.897419 0.469183 17 6 0 -3.518168 -0.259375 -1.770198 18 6 0 2.649626 -0.972634 1.061989 19 6 0 -5.304878 -1.123494 0.181518 20 6 0 -4.850653 -0.472855 -2.110424 21 6 0 -3.111925 2.667143 1.367504 22 6 0 2.402369 -1.318547 2.368229 23 6 0 -5.723340 -0.901801 -1.122339 24 6 0 3.944638 -0.566127 0.496867 25 6 0 -2.653403 3.757818 -0.355660 26 6 0 5.123529 -0.588484 1.258131 27 6 0 4.012538 -0.142315 -0.838908 28 6 0 6.332671 -0.196608 0.707979 29 6 0 5.216841 0.251283 -1.400582 30 6 0 6.386797 0.227264 -0.628478 31 6 0 7.632069 0.631913 -1.200417 32 1 0 -1.531289 -2.011216 1.029347 33 1 0 -0.370858 1.027315 1.166619 34 1 0 -1.849763 0.411554 1.941052 35 1 0 -0.150371 -2.115431 -1.698755 36 1 0 -1.797036 -2.688995 -1.360401 37 1 0 -0.407145 -3.490116 -0.606774 38 1 0 -1.063172 1.229318 -1.327837 39 1 0 -2.812910 0.067722 -2.525795 40 1 0 -5.990691 -1.460199 0.949694 41 1 0 -5.210845 -0.312624 -3.120351 42 1 0 -3.526590 2.297225 2.294924 43 1 0 3.085495 -1.356968 3.204661 44 1 0 -2.666598 4.519255 -1.123485 45 1 0 5.103908 -0.920201 2.290946 46 1 0 3.102745 -0.125556 -1.428280 47 1 0 7.237934 -0.218771 1.305233 48 1 0 5.258013 0.578661 -2.434073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081989 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333964 8.719876 3.128346 4.803031 7 N 5.937853 4.750812 6.550340 2.774374 1.351300 8 N 7.162858 4.990995 6.397772 4.786301 2.189984 9 N 9.353281 12.851148 15.796473 9.550680 11.078833 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678385 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091805 6.383435 2.818812 5.028329 15 C 1.750525 4.145918 7.837973 3.024902 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653848 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832680 6.107907 4.205307 1.342362 22 C 1.712523 6.007421 10.152228 5.143438 5.873027 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636244 11.137370 5.196568 6.605750 25 C 7.079818 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722209 12.439755 6.561256 7.726155 27 C 4.975674 8.068275 11.082542 4.920077 6.692816 28 C 6.079266 9.998256 13.545097 7.484227 8.744561 29 C 6.293515 9.431203 12.304505 6.089751 7.842793 30 C 6.767551 10.322423 13.489058 7.286219 8.801465 31 C 8.192396 11.712862 14.749166 8.511260 10.037922 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280467 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349141 3.355398 2.059616 35 H 4.381666 4.951593 6.939516 2.532282 5.194759 36 H 4.783737 3.902339 5.447980 3.104783 5.175962 37 H 3.818126 4.597135 7.066976 3.848514 5.940294 38 H 5.212527 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871821 3.461613 6.134067 4.881017 2.132005 43 H 2.447239 6.817476 11.111319 6.188424 6.698277 44 H 8.013475 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692570 12.674611 7.055248 7.966071 46 H 4.905846 7.453338 10.162597 3.997375 6.046959 47 H 6.778647 10.853244 14.536706 8.521249 9.645824 48 H 7.116989 9.911689 12.426770 6.247257 8.153898 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953520 2.254588 0.000000 9 N 7.612266 10.682345 12.666009 0.000000 10 C 3.231409 2.975144 4.500260 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578371 2.428357 3.609010 10.427796 1.547233 13 C 4.673095 3.425792 4.413723 11.829575 1.535099 14 C 3.026469 5.382757 7.028209 10.101637 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695322 12.928539 2.577940 17 C 5.502027 3.708722 4.733285 12.225791 2.548383 18 C 1.377346 5.984846 7.748977 6.865691 4.442054 19 C 6.853258 5.239071 5.248134 14.226301 3.868046 20 C 6.837347 4.737830 5.279645 13.580006 3.844457 21 C 6.049383 2.198897 1.323978 12.262081 3.605416 22 C 2.314934 6.472790 7.941883 7.775208 4.817180 23 C 7.397788 5.390301 5.499138 14.499887 4.333218 24 C 2.453921 6.697912 8.592406 5.395663 5.551381 25 C 6.390937 1.323776 1.353400 11.713784 4.126991 26 C 3.744087 7.869234 9.650929 4.833086 6.837461 27 C 2.830059 6.511846 8.586842 4.834392 5.615296 28 C 4.878651 8.728067 10.575679 3.510944 7.937048 29 C 4.215343 7.521638 9.610480 3.512008 6.907437 30 C 5.072482 8.577221 10.561843 2.592093 7.972805 31 C 6.467294 9.708479 11.697497 1.163263 9.290404 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956709 2.732891 4.161229 9.451469 2.160266 34 H 4.061706 3.303249 3.920119 11.111810 2.194169 35 H 2.797754 5.289832 7.174565 9.319121 2.831702 36 H 4.064218 5.509609 6.985306 11.066966 2.767779 37 H 3.259642 6.386863 7.987358 10.143902 3.502204 38 H 3.785934 1.919979 4.054046 9.718789 1.934199 39 H 5.275928 3.553410 4.964689 11.525921 2.708999 40 H 7.584334 6.075596 5.804471 15.064487 4.730885 41 H 7.579721 5.313031 5.865500 13.991200 4.713960 42 H 6.402712 3.228132 2.152452 12.870227 4.015212 43 H 3.358863 7.332994 8.684137 7.746891 5.836767 44 H 7.093254 2.103200 2.150051 11.871280 4.960903 45 H 4.108000 8.274700 9.898345 5.633975 7.127691 46 H 2.448955 5.778993 7.937047 5.653882 4.836747 47 H 5.845271 9.672691 11.442677 3.493067 8.914865 48 H 4.844356 7.665631 9.815256 3.495149 7.235751 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490068 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840972 5.828233 20 C 4.746621 4.806241 2.442609 4.686512 6.173818 21 C 4.908734 2.534391 3.631218 6.127583 5.436772 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570825 7.049674 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704374 8.343395 6.610268 4.731302 27 C 5.221576 5.827116 7.066214 5.376350 4.121959 28 C 7.363540 7.833029 9.447716 7.685359 5.978773 29 C 6.584059 7.093846 8.336224 6.648804 5.507581 30 C 7.546183 8.008601 9.450229 7.707411 6.308817 31 C 8.920648 9.330625 10.749542 9.013528 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750271 39 H 3.762284 3.871992 2.130501 3.646570 4.948966 40 H 5.149368 5.092273 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101405 2.874430 3.939325 6.406793 5.623078 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359227 6.877113 8.609989 6.919065 4.862489 46 H 4.568272 5.232681 6.222536 4.613660 3.713695 47 H 8.303205 8.733000 10.430754 8.661348 6.875693 48 H 7.046912 7.528477 8.586653 6.976513 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824346 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309840 6.821787 4.537018 4.997874 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805585 1.470261 9.271658 9.174083 25 C 4.907324 4.345869 7.246310 5.580868 5.079930 26 C 9.131707 9.162861 2.511223 10.497476 10.528287 27 C 8.122981 7.588974 2.482009 9.424341 8.960031 28 C 10.328029 10.157969 3.780524 11.686266 11.536309 29 C 9.444114 8.757726 3.762024 10.728449 10.118433 30 C 10.474153 9.982418 4.273626 11.797283 11.356346 31 C 11.819740 11.200305 5.702437 13.128434 12.564512 32 H 2.737831 3.854100 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624095 5.471833 5.749615 34 H 2.893107 4.123967 4.788865 4.170150 5.118786 35 H 4.556732 3.846051 4.094834 5.575689 4.996016 36 H 3.357621 3.005542 5.346650 4.139234 3.846867 37 H 4.534870 4.633541 4.297247 5.496370 5.577597 38 H 4.024287 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706025 4.802239 7.096319 4.396603 5.369691 43 H 7.580034 8.340402 2.220076 8.921449 9.592404 44 H 5.794191 4.896807 7.949804 6.364289 5.537626 45 H 9.253817 9.553522 2.745284 10.622327 10.893367 46 H 7.362248 6.631087 2.669138 8.618321 7.990149 47 H 11.258336 11.187210 4.656184 12.625506 12.564442 48 H 9.784761 8.841063 4.629541 11.014232 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810706 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632438 7.934573 0.000000 26 C 8.856284 3.028205 11.109428 1.403498 9.054023 27 C 7.969898 3.776492 9.769569 1.403040 7.738173 28 C 9.891230 4.411627 12.214531 2.425657 9.875137 29 C 9.103133 4.958786 11.004299 2.426308 8.679192 30 C 10.008130 5.219717 12.172679 2.803571 9.708988 31 C 11.232532 6.624899 13.443412 4.232401 10.783127 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648778 3.870787 34 H 2.647582 4.610461 5.110173 6.051166 4.137416 35 H 6.406696 4.867428 5.732638 4.897978 6.524118 36 H 6.152935 5.780641 4.320486 6.397095 6.580597 37 H 7.008954 4.632464 5.935243 5.357774 7.592185 38 H 3.678260 5.671198 5.128457 5.624173 3.141222 39 H 4.690861 7.285077 3.373465 7.429852 4.283892 40 H 5.049437 8.513270 2.162547 9.985749 6.330020 41 H 5.781463 9.439142 2.145188 9.847405 5.545496 42 H 1.081154 6.944907 5.170800 8.200673 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471828 44 H 3.135867 8.483303 6.223466 8.496770 1.081442 45 H 9.012308 2.731843 11.352540 2.165178 9.437386 46 H 7.364625 4.040698 8.865435 2.146876 7.025976 47 H 10.744858 5.071702 13.204328 3.408799 10.789364 48 H 9.427068 5.900526 11.158071 3.409678 8.775952 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077001 7.520686 8.393763 33 H 5.727781 4.960276 6.829761 6.197994 7.037638 34 H 7.077659 6.511645 8.297141 7.818510 8.630026 35 H 6.236085 4.686398 7.176634 5.873432 7.026256 36 H 7.691754 6.364643 8.751133 7.605348 8.718681 37 H 6.518105 5.549347 7.615831 6.801281 7.744484 38 H 6.947438 5.280460 7.802326 6.356131 7.549519 39 H 8.816789 7.033949 9.704062 8.110284 9.394673 40 H 11.152619 10.246976 12.390333 11.578504 12.591282 41 H 11.227043 9.502882 12.162332 10.583583 11.874603 42 H 9.177517 8.521191 10.292843 9.710315 10.540695 43 H 2.921151 4.322642 4.257229 5.323285 5.301069 44 H 9.614945 8.149974 10.323781 8.968889 10.031459 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.355001 3.255475 0.000000 34 H 9.991122 2.608149 1.779345 0.000000 35 H 8.268168 3.059467 4.258619 4.745711 0.000000 36 H 9.998102 2.498180 4.714952 4.529434 1.776223 37 H 9.053866 2.475427 4.853187 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486851 39 H 10.543838 4.313186 4.529720 4.582422 3.541083 40 H 13.949176 4.494022 6.149578 4.651187 6.446158 41 H 13.019936 5.800374 6.602955 6.118750 5.556928 42 H 11.811280 4.913815 3.583906 2.548084 6.842504 43 H 6.635638 5.145360 4.667419 5.392694 5.923645 44 H 11.008173 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841622 5.918614 7.088690 6.704754 46 H 4.597875 5.574040 4.486483 6.014002 3.823025 47 H 2.675311 8.954790 7.711399 9.131693 8.198067 48 H 2.675982 8.049682 6.697049 8.348061 6.086825 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704100 2.417849 0.000000 40 H 4.942997 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359044 4.690382 43 H 6.815658 5.592485 6.666622 8.346200 9.352684 44 H 7.264374 8.337994 3.665573 4.669478 7.148535 45 H 8.005248 6.735944 7.466518 9.319496 11.188417 46 H 5.530252 4.930970 4.381853 6.019707 9.493504 47 H 9.738496 8.532567 8.828272 10.760034 13.291504 48 H 7.848826 7.210269 6.450154 8.087600 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814441 4.166836 9.292439 0.000000 45 H 11.663850 9.210718 2.258236 10.081011 0.000000 46 H 8.486099 7.979987 4.793831 7.412995 4.297529 47 H 13.212369 11.098861 4.705961 11.244880 2.453101 48 H 10.529119 10.123543 6.345220 8.946808 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685086896 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2049. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2413 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2049. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2054 78. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.97D-09 -V/T= 2.0073 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 0.000000555 -0.000002862 -0.000001986 2 9 0.000000380 -0.000002038 -0.000000483 3 9 -0.000000272 0.000001370 0.000000278 4 8 -0.000000250 0.000001370 0.000000568 5 7 0.000000126 -0.000000917 0.000002752 6 7 0.000000100 -0.000000236 -0.000001336 7 7 -0.000000170 0.000000388 0.000003507 8 7 0.000000078 -0.000000863 0.000004910 9 7 -0.000000340 0.000002068 -0.000000578 10 6 -0.000000015 0.000000083 0.000000168 11 6 0.000000096 -0.000000325 -0.000001448 12 6 0.000000169 -0.000001171 0.000001279 13 6 -0.000000094 0.000000419 0.000000208 14 6 -0.000000115 0.000000975 -0.000002538 15 6 0.000000200 -0.000000995 -0.000001508 16 6 0.000000131 -0.000000674 -0.000000004 17 6 -0.000000357 0.000001847 0.000000502 18 6 0.000000222 -0.000001132 -0.000001519 19 6 0.000000097 -0.000000363 -0.000000052 20 6 -0.000000421 0.000002188 0.000000543 21 6 0.000000220 -0.000001614 0.000003700 22 6 0.000000538 -0.000002583 -0.000001862 23 6 -0.000000195 0.000001082 0.000000214 24 6 0.000000116 -0.000000476 -0.000001325 25 6 -0.000000207 0.000000289 0.000004833 26 6 0.000000283 -0.000001282 -0.000001594 27 6 -0.000000139 0.000001021 -0.000000876 28 6 0.000000159 -0.000000633 -0.000001417 29 6 -0.000000267 0.000001670 -0.000000663 30 6 -0.000000150 0.000000842 -0.000000933 31 6 -0.000000312 0.000001486 -0.000000729 32 1 0.000000254 -0.000001200 -0.000001827 33 1 0.000000210 -0.000001325 0.000001312 34 1 0.000000379 -0.000002237 0.000000936 35 1 -0.000000280 0.000001860 -0.000002221 36 1 -0.000000206 0.000001437 -0.000002525 37 1 -0.000000029 0.000000641 -0.000003689 38 1 -0.000000294 0.000001418 0.000001682 39 1 -0.000000509 0.000002699 0.000000737 40 1 0.000000223 -0.000001236 -0.000000314 41 1 -0.000000616 0.000003297 0.000000807 42 1 0.000000392 -0.000002675 0.000003386 43 1 0.000000687 -0.000003497 -0.000002024 44 1 -0.000000342 0.000001132 0.000005659 45 1 0.000000485 -0.000002426 -0.000001945 46 1 -0.000000281 0.000001639 -0.000000668 47 1 0.000000264 -0.000001273 -0.000001605 48 1 -0.000000503 0.000002811 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000013 Search for a local minimum. Step number 138 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 138 DE= -2.86D-11 DEPred=-3.02D-12 R= 9.48D+00 Trust test= 9.48D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.77720720D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 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2.10626 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 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0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.818061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717557 2.571029 2 9 0 -3.569020 -1.119695 1.742119 3 9 0 -7.011750 -1.113238 -1.426501 4 8 0 -0.871376 0.273061 -1.265556 5 7 0 -2.120324 2.042579 0.712813 6 7 0 1.547395 -1.021882 0.237514 7 7 0 -1.811947 2.737048 -0.404606 8 7 0 -3.473002 3.764851 0.721308 9 7 0 8.646049 0.961575 -1.665537 10 6 0 -1.558781 -0.215591 -0.141358 11 6 0 -0.888446 -1.567469 0.262993 12 6 0 -1.430071 0.804259 1.015046 13 6 0 -3.037044 -0.461440 -0.474262 14 6 0 -0.806244 -2.524841 -0.929123 15 6 0 0.476068 -1.387618 0.873741 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518175 -0.259376 -1.770197 18 6 0 2.649622 -0.972644 1.061986 19 6 0 -5.304879 -1.123485 0.181529 20 6 0 -4.850662 -0.472850 -2.110416 21 6 0 -3.111902 2.667148 1.367506 22 6 0 2.402366 -1.318571 2.368222 23 6 0 -5.723347 -0.901791 -1.122327 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653386 3.757817 -0.355665 26 6 0 5.123520 -0.588460 1.258141 27 6 0 4.012538 -0.142332 -0.838912 28 6 0 6.332660 -0.196576 0.707993 29 6 0 5.216840 0.251274 -1.400582 30 6 0 6.386791 0.227279 -0.628469 31 6 0 7.632062 0.631936 -1.200405 32 1 0 -1.531294 -2.011223 1.029339 33 1 0 -0.370847 1.027305 1.166607 34 1 0 -1.849752 0.411550 1.941046 35 1 0 -0.150373 -2.115439 -1.698762 36 1 0 -1.797041 -2.688996 -1.360412 37 1 0 -0.407155 -3.490125 -0.606783 38 1 0 -1.063171 1.229309 -1.327847 39 1 0 -2.812919 0.067718 -2.525797 40 1 0 -5.990691 -1.460186 0.949708 41 1 0 -5.210858 -0.312619 -3.120342 42 1 0 -3.526562 2.297235 2.294929 43 1 0 3.085493 -1.357002 3.204653 44 1 0 -2.666583 4.519253 -1.123491 45 1 0 5.103895 -0.920161 2.290961 46 1 0 3.102749 -0.125591 -1.428290 47 1 0 7.237920 -0.218720 1.305253 48 1 0 5.258015 0.578640 -2.434077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128346 4.803019 7 N 5.937864 4.750811 6.550337 2.774373 1.351300 8 N 7.162866 4.990998 6.397779 4.786302 2.189985 9 N 9.353281 12.851136 15.796476 9.550676 11.078804 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840873 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383441 2.818810 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746579 3.663103 18 C 2.538324 6.257453 9.977697 4.400757 5.653838 19 C 6.535786 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107913 4.205309 1.342362 22 C 1.712523 6.007412 10.152225 5.143445 5.873026 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636234 11.137370 5.196569 6.605732 25 C 7.079828 5.387875 6.623383 4.018332 2.089938 26 C 4.704441 8.722195 12.439753 6.561253 7.726126 27 C 4.975674 8.068269 11.082546 4.920080 6.692808 28 C 6.079267 9.998241 13.545096 7.484223 8.744529 29 C 6.293515 9.431196 12.304510 6.089752 7.842780 30 C 6.767552 10.322412 13.489059 7.286217 8.801440 31 C 8.192396 11.712851 14.749168 8.511256 10.037895 32 H 2.768475 2.335638 6.072308 3.304540 4.108583 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951598 6.939527 2.532281 5.194759 36 H 4.783733 3.902347 5.447987 3.104776 5.175962 37 H 3.818118 4.597137 7.066979 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461619 6.134077 4.881019 2.132005 43 H 2.447238 6.817467 11.111315 6.188432 6.698280 44 H 8.013487 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692554 12.674607 7.055243 7.966036 46 H 4.905847 7.453337 10.162605 3.997384 6.046964 47 H 6.778647 10.853228 14.536703 8.521243 9.645786 48 H 7.116990 9.911685 12.426777 6.247260 8.153890 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612266 10.682319 12.665970 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578359 2.428357 3.609010 10.427774 1.547233 13 C 4.673093 3.425791 4.413728 11.829572 1.535099 14 C 3.026474 5.382754 7.028212 10.101645 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695327 12.928532 2.577940 17 C 5.502028 3.708720 4.733291 12.225793 2.548384 18 C 1.377346 5.984840 7.748965 6.865691 4.442051 19 C 6.853256 5.239069 5.248140 14.226297 3.868046 20 C 6.837349 4.737829 5.279652 13.580011 3.844457 21 C 6.049370 2.198897 1.323978 12.262045 3.605418 22 C 2.314934 6.472795 7.941881 7.775208 4.817182 23 C 7.397789 5.390299 5.499145 14.499888 4.333219 24 C 2.453921 6.697899 8.592385 5.395663 5.551376 25 C 6.390927 1.323776 1.353399 11.713751 4.126992 26 C 3.744089 7.869208 9.650891 4.833085 6.837453 27 C 2.830058 6.511841 8.586832 4.834392 5.615295 28 C 4.878652 8.728039 10.575637 3.510943 7.937040 29 C 4.215342 7.521628 9.610463 3.512008 6.907434 30 C 5.072482 8.577200 10.561810 2.592093 7.972798 31 C 6.467294 9.708455 11.697461 1.163263 9.290396 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956693 2.732893 4.161228 9.451443 2.160266 34 H 4.061693 3.303249 3.920119 11.111786 2.194168 35 H 2.797758 5.289830 7.174568 9.319128 2.831703 36 H 4.064221 5.509605 6.985310 11.066974 2.767778 37 H 3.259652 6.386862 7.987360 10.143919 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934198 39 H 5.275931 3.553409 4.964695 11.525926 2.708999 40 H 7.584331 6.075595 5.804476 15.064481 4.730885 41 H 7.579725 5.313029 5.865508 13.991207 4.713961 42 H 6.402697 3.228132 2.152452 12.870188 4.015215 43 H 3.358864 7.333003 8.684138 7.746892 5.836770 44 H 7.093244 2.103200 2.150051 11.871248 4.960903 45 H 4.108002 8.274669 9.898299 5.633974 7.127681 46 H 2.448952 5.779003 7.937054 5.653882 4.836750 47 H 5.845272 9.672656 11.442626 3.493067 8.914855 48 H 4.844354 7.665628 9.815247 3.495149 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746622 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436769 22 C 3.914509 4.585310 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570810 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704350 8.343390 6.610279 4.731303 27 C 5.221575 5.827108 7.066215 5.376350 4.121958 28 C 7.363542 7.833004 9.447711 7.685370 5.978773 29 C 6.584058 7.093834 8.336224 6.648807 5.507580 30 C 7.546184 8.008581 9.450226 7.707419 6.308817 31 C 8.920648 9.330604 10.749538 9.013536 7.719387 32 H 1.094283 2.817337 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186529 3.545135 1.090927 2.745892 36 H 2.172283 4.240318 2.699050 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101407 2.874431 3.939332 6.406799 5.623074 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359230 6.877085 8.609981 6.919081 4.862491 46 H 4.568270 5.232683 6.222541 4.613653 3.713693 47 H 8.303207 8.732971 10.430746 8.661363 6.875694 48 H 7.046911 7.528470 8.586655 6.976512 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309846 6.821773 4.537024 4.997881 22 C 6.661478 7.300768 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805587 1.470261 9.271654 9.174086 25 C 4.907325 4.345871 7.246302 5.580869 5.079933 26 C 9.131699 9.162860 2.511223 10.497469 10.528287 27 C 8.122980 7.588980 2.482009 9.424342 8.960037 28 C 10.328020 10.157968 3.780524 11.686259 11.536310 29 C 9.444112 8.757731 3.762024 10.728449 10.118439 30 C 10.474147 9.982420 4.273626 11.797279 11.356350 31 C 11.819734 11.200306 5.702437 13.128430 12.564515 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123966 4.788852 4.170149 5.118786 35 H 4.556739 3.846059 4.094836 5.575698 4.996026 36 H 3.357629 3.005542 5.346652 4.139243 3.846870 37 H 4.534873 4.633542 4.297254 5.496373 5.577599 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706033 4.802247 7.096302 4.396612 5.369700 43 H 7.580029 8.340404 2.220076 8.921444 9.592405 44 H 5.794191 4.896808 7.949797 6.364289 5.537627 45 H 9.253806 9.553519 2.745285 10.622317 10.893365 46 H 7.362251 6.631096 2.669138 8.618325 7.990158 47 H 11.258325 11.187208 4.656185 12.625497 12.564441 48 H 9.784761 8.841070 4.629541 11.014235 10.168369 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810684 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632440 7.934556 0.000000 26 C 8.856247 3.028204 11.109425 1.403498 9.053991 27 C 7.969887 3.776493 9.769573 1.403040 7.738167 28 C 9.891190 4.411627 12.214528 2.425657 9.875101 29 C 9.103115 4.958787 11.004303 2.426308 8.679180 30 C 10.008099 5.219718 12.172679 2.803571 9.708961 31 C 11.232498 6.624900 13.443413 4.232401 10.783096 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825928 6.132690 4.648759 3.870787 34 H 2.647583 4.610456 5.110172 6.051149 4.137416 35 H 6.406699 4.867426 5.732649 4.897983 6.524119 36 H 6.152940 5.780640 4.320493 6.397100 6.580596 37 H 7.008957 4.632463 5.935246 5.357786 7.592185 38 H 3.678261 5.671206 5.128456 5.624170 3.141222 39 H 4.690867 7.285082 3.373465 7.429857 4.283895 40 H 5.049443 8.513263 2.162546 9.985744 6.330021 41 H 5.781470 9.439145 2.145188 9.847410 5.545498 42 H 1.081154 6.944898 5.170810 8.200649 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471834 44 H 3.135867 8.483307 6.223466 8.496755 1.081442 45 H 9.012263 2.731842 11.352535 2.165178 9.437347 46 H 7.364629 4.040699 8.865442 2.146876 7.025986 47 H 10.744809 5.071702 13.204324 3.408799 10.789320 48 H 9.427058 5.900527 11.158077 3.409678 8.775947 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520686 8.393764 33 H 5.727752 4.960264 6.829731 6.197978 7.037614 34 H 7.077633 6.511635 8.297114 7.818496 8.630005 35 H 6.236095 4.686397 7.176644 5.873433 7.026262 36 H 7.691764 6.364642 8.751143 7.605349 8.718687 37 H 6.518126 5.549350 7.615852 6.801287 7.744499 38 H 6.947429 5.280462 7.802315 6.356130 7.549512 39 H 8.816791 7.033957 9.704064 8.110291 9.394677 40 H 11.152611 10.246975 12.390324 11.578502 12.591276 41 H 11.227046 9.502891 12.162336 10.583592 11.874610 42 H 9.177477 8.521178 10.292800 9.710296 10.540661 43 H 2.921150 4.322644 4.257229 5.323287 5.301070 44 H 9.614915 8.149970 10.323747 8.968878 10.031433 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354975 3.255477 0.000000 34 H 9.991099 2.608152 1.779345 0.000000 35 H 8.268174 3.059467 4.258614 4.745710 0.000000 36 H 9.998108 2.498180 4.714949 4.529436 1.776223 37 H 9.053882 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596617 3.460217 3.486850 39 H 10.543843 4.313183 4.529720 4.582422 3.541089 40 H 13.949170 4.494019 6.149578 4.651186 6.446167 41 H 13.019943 5.800370 6.602956 6.118750 5.556938 42 H 11.811243 4.913820 3.583904 2.548084 6.842508 43 H 6.635639 5.145359 4.667423 5.392691 5.923642 44 H 11.008143 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841625 5.918581 7.088660 6.704768 46 H 4.597874 5.574038 4.486483 6.014001 3.823016 47 H 2.675310 8.954792 7.711364 9.131662 8.198080 48 H 2.675982 8.049680 6.697038 8.348052 6.086823 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819061 0.000000 39 H 3.160633 4.704100 2.417849 0.000000 40 H 4.943008 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419911 7.186387 4.509242 5.359051 4.690391 43 H 6.815656 5.592481 6.666632 8.346205 9.352676 44 H 7.264371 8.337993 3.665572 4.669479 7.148535 45 H 8.005262 6.735972 7.466505 9.319496 11.188406 46 H 5.530244 4.930962 4.381864 6.019719 9.493507 47 H 9.738509 8.532593 8.828257 10.760035 13.291494 48 H 7.848823 7.210271 6.450156 8.087610 11.922257 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814442 4.166836 9.292447 0.000000 45 H 11.663851 9.210670 2.258232 10.080974 0.000000 46 H 8.486111 7.979988 4.793833 7.413006 4.297529 47 H 13.212372 11.098809 4.705960 11.244837 2.453101 48 H 10.529131 10.123531 6.345222 8.946805 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687510911 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3367 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2431 763. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 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 0.000000635 -0.000002868 -0.000001924 2 9 0.000000387 -0.000002062 -0.000000357 3 9 -0.000000288 0.000001370 0.000000254 4 8 -0.000000308 0.000001394 0.000000604 5 7 0.000000013 -0.000000698 0.000002764 6 7 0.000000048 -0.000000314 -0.000001380 7 7 -0.000000169 0.000000285 0.000003626 8 7 -0.000000039 -0.000000893 0.000005088 9 7 -0.000000365 0.000002038 -0.000000585 10 6 -0.000000076 0.000000102 0.000000191 11 6 0.000000115 -0.000000360 -0.000001485 12 6 0.000000178 -0.000001159 0.000001265 13 6 -0.000000102 0.000000393 0.000000259 14 6 -0.000000143 0.000001028 -0.000002509 15 6 0.000000139 -0.000000921 -0.000001579 16 6 0.000000187 -0.000000587 -0.000000319 17 6 -0.000000284 0.000001846 0.000000610 18 6 0.000000387 -0.000001102 -0.000001421 19 6 0.000000000 -0.000000369 -0.000000141 20 6 -0.000000390 0.000002196 0.000000522 21 6 0.000000303 -0.000001798 0.000003657 22 6 0.000000451 -0.000002570 -0.000001870 23 6 -0.000000170 0.000001032 0.000000403 24 6 0.000000087 -0.000000469 -0.000001366 25 6 -0.000000053 0.000000269 0.000004662 26 6 0.000000223 -0.000001283 -0.000001614 27 6 -0.000000178 0.000000986 -0.000000772 28 6 0.000000160 -0.000000640 -0.000001424 29 6 -0.000000310 0.000001681 -0.000000685 30 6 -0.000000119 0.000000825 -0.000000905 31 6 -0.000000210 0.000001543 -0.000000745 32 1 0.000000283 -0.000001234 -0.000001826 33 1 0.000000193 -0.000001331 0.000001315 34 1 0.000000397 -0.000002204 0.000000908 35 1 -0.000000288 0.000001846 -0.000002218 36 1 -0.000000196 0.000001430 -0.000002523 37 1 -0.000000014 0.000000622 -0.000003700 38 1 -0.000000270 0.000001408 0.000001647 39 1 -0.000000525 0.000002706 0.000000730 40 1 0.000000253 -0.000001233 -0.000000316 41 1 -0.000000624 0.000003300 0.000000790 42 1 0.000000397 -0.000002644 0.000003332 43 1 0.000000669 -0.000003497 -0.000002043 44 1 -0.000000362 0.000001194 0.000005634 45 1 0.000000493 -0.000002441 -0.000001949 46 1 -0.000000291 0.000001655 -0.000000676 47 1 0.000000272 -0.000001291 -0.000001610 48 1 -0.000000498 0.000002823 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000031 Search for a local minimum. Step number 139 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 139 DE= 2.05D-11 DEPred=-1.82D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.21493289D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005153 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 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-3.05196 D47 1.13126 -0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 0.00000 -0.00001 -0.00001 1.12716 D55 -0.97565 0.00000 0.00000 -0.00001 -0.00001 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00001 -0.00001 -3.06429 D57 -1.07144 -0.00000 0.00000 -0.00000 -0.00000 -1.07145 D58 3.10893 -0.00000 0.00000 -0.00000 -0.00000 3.10892 D59 1.02030 -0.00000 0.00000 -0.00001 -0.00001 1.02029 D60 -3.11789 0.00000 0.00000 -0.00001 -0.00001 -3.11789 D61 1.06249 0.00000 0.00000 -0.00001 -0.00001 1.06248 D62 -1.02615 0.00000 0.00000 -0.00001 -0.00001 -1.02615 D63 1.93420 0.00000 0.00000 -0.00001 -0.00001 1.93418 D64 -1.23864 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 0.00001 0.00001 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00000 0.00001 0.00001 -3.13157 D105 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D111 3.13347 -0.00000 0.00000 -0.00001 -0.00001 3.13346 D112 -0.00513 -0.00000 0.00000 -0.00001 -0.00001 -0.00514 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.259793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749368 -1.717502 2.571054 2 9 0 -3.569028 -1.119693 1.742119 3 9 0 -7.011736 -1.113271 -1.426525 4 8 0 -0.871373 0.273069 -1.265543 5 7 0 -2.120346 2.042587 0.712809 6 7 0 1.547400 -1.021876 0.237524 7 7 0 -1.811961 2.737055 -0.404609 8 7 0 -3.473038 3.764847 0.721283 9 7 0 8.646058 0.961537 -1.665558 10 6 0 -1.558782 -0.215583 -0.141347 11 6 0 -0.888441 -1.567456 0.263013 12 6 0 -1.430087 0.804273 1.015053 13 6 0 -3.037041 -0.461443 -0.474261 14 6 0 -0.806236 -2.524836 -0.929097 15 6 0 0.476071 -1.387595 0.873759 16 6 0 -3.968787 -0.897421 0.469184 17 6 0 -3.518164 -0.259385 -1.770199 18 6 0 2.649628 -0.972627 1.061994 19 6 0 -5.304876 -1.123501 0.181517 20 6 0 -4.850647 -0.472870 -2.110427 21 6 0 -3.111937 2.667149 1.367488 22 6 0 2.402371 -1.318526 2.368238 23 6 0 -5.723337 -0.901814 -1.122343 24 6 0 3.944640 -0.566127 0.496868 25 6 0 -2.653409 3.757816 -0.355680 26 6 0 5.123545 -0.588554 1.258109 27 6 0 4.012527 -0.142250 -0.838887 28 6 0 6.332686 -0.196680 0.707956 29 6 0 5.216830 0.251348 -1.400562 30 6 0 6.386799 0.227260 -0.628480 31 6 0 7.632070 0.631907 -1.200421 32 1 0 -1.531287 -2.011208 1.029362 33 1 0 -0.370866 1.027327 1.166621 34 1 0 -1.849772 0.411566 1.941052 35 1 0 -0.150371 -2.115434 -1.698741 36 1 0 -1.797034 -2.689002 -1.360381 37 1 0 -0.407138 -3.490113 -0.606752 38 1 0 -1.063170 1.229316 -1.327838 39 1 0 -2.812906 0.067712 -2.525795 40 1 0 -5.990691 -1.460205 0.949692 41 1 0 -5.210838 -0.312644 -3.120355 42 1 0 -3.526605 2.297235 2.294908 43 1 0 3.085498 -1.356933 3.204670 44 1 0 -2.666603 4.519250 -1.123509 45 1 0 5.103933 -0.920330 2.290906 46 1 0 3.102724 -0.125438 -1.428242 47 1 0 7.237961 -0.218899 1.305191 48 1 0 5.257992 0.578778 -2.434037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437686 0.000000 3 F 8.751027 4.678952 0.000000 4 O 4.616129 4.273542 6.296977 0.000000 5 N 5.081987 3.627420 6.201765 2.933429 0.000000 6 N 2.562442 5.333968 8.719875 3.128347 4.803039 7 N 5.937849 4.750814 6.550342 2.774372 1.351299 8 N 7.162857 4.990998 6.397773 4.786299 2.189984 9 N 9.353280 12.851152 15.796471 9.550680 11.078843 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094154 6.368325 2.392552 3.840874 12 C 3.678384 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419866 2.918840 14 C 3.914428 4.091802 6.383430 2.818813 5.028329 15 C 1.750526 4.145920 7.837973 3.024900 4.305047 16 C 5.229854 1.352618 3.591635 3.738087 3.481341 17 C 6.259746 3.616503 3.612793 2.746578 3.663100 18 C 2.538324 6.257466 9.977699 4.400753 5.653857 19 C 6.535794 2.334238 2.345053 4.868300 4.521905 20 C 7.404427 4.111330 2.355449 4.135805 4.663982 21 C 5.965183 3.832682 6.107906 4.205306 1.342362 22 C 1.712523 6.007426 10.152230 5.143436 5.873031 23 C 7.496828 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636249 11.137369 5.196568 6.605761 25 C 7.079815 5.387877 6.623384 4.018329 2.089938 26 C 4.704441 8.722224 12.439760 6.561269 7.726202 27 C 4.975672 8.068268 11.082534 4.920060 6.692787 28 C 6.079266 9.998269 13.545101 7.484238 8.744603 29 C 6.293514 9.431198 12.304498 6.089738 7.842769 30 C 6.767550 10.322427 13.489056 7.286220 8.801475 31 C 8.192395 11.712867 14.749164 8.511260 10.037932 32 H 2.768478 2.335639 6.072313 3.304541 4.108582 33 H 3.280463 3.894757 7.443637 2.595156 2.073012 34 H 3.418385 2.310881 6.349140 3.355398 2.059616 35 H 4.381670 4.951589 6.939507 2.532281 5.194758 36 H 4.783738 3.902333 5.447974 3.104788 5.175962 37 H 3.818129 4.597134 7.066974 3.848514 5.940294 38 H 5.212522 4.606713 6.393973 0.977280 2.437882 39 H 6.469517 4.494079 4.498143 2.323781 3.855948 40 H 6.937104 2.570669 2.609465 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458151 42 H 5.871824 3.461614 6.134065 4.881016 2.132005 43 H 2.447239 6.817481 11.111322 6.188419 6.698277 44 H 8.013472 6.389356 7.120203 4.612275 3.131186 45 H 4.435786 8.692593 12.674619 7.055268 7.966145 46 H 4.905845 7.453322 10.162585 3.997339 6.046891 47 H 6.778646 10.853264 14.536713 8.521267 9.645886 48 H 7.116988 9.911678 12.426759 6.247235 8.153848 6 7 8 9 10 6 N 0.000000 7 N 5.082047 0.000000 8 N 6.953527 2.254588 0.000000 9 N 7.612266 10.682351 12.666020 0.000000 10 C 3.231411 2.975144 4.500260 10.384970 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578380 2.428356 3.609010 10.427805 1.547233 13 C 4.673096 3.425793 4.413722 11.829576 1.535099 14 C 3.026466 5.382756 7.028208 10.101635 2.553335 15 C 1.298573 4.886927 6.493564 8.872161 2.558257 16 C 5.522452 4.315648 4.695324 12.928541 2.577940 17 C 5.502026 3.708722 4.733283 12.225789 2.548383 18 C 1.377346 5.984851 7.748987 6.865691 4.442056 19 C 6.853259 5.239074 5.248136 14.226302 3.868046 20 C 6.837345 4.737831 5.279643 13.580004 3.844457 21 C 6.049392 2.198897 1.323978 12.262093 3.605415 22 C 2.314934 6.472790 7.941888 7.775206 4.817181 23 C 7.397788 5.390303 5.499139 14.499885 4.333218 24 C 2.453921 6.697920 8.592418 5.395662 5.551383 25 C 6.390943 1.323776 1.353400 11.713792 4.126991 26 C 3.744085 7.869279 9.650986 4.833086 6.837476 27 C 2.830062 6.511808 8.586805 4.834392 5.615284 28 C 4.878649 8.728109 10.575732 3.510944 7.937061 29 C 4.215345 7.521607 9.610448 3.512008 6.907428 30 C 5.072483 8.577228 10.561854 2.592094 7.972807 31 C 6.467294 9.708486 11.697508 1.163263 9.290406 32 H 3.329279 4.968002 6.101485 10.939752 2.143731 33 H 2.956720 2.732890 4.161228 9.451481 2.160266 34 H 4.061716 3.303249 3.920118 11.111820 2.194169 35 H 2.797752 5.289830 7.174562 9.319121 2.831701 36 H 4.064216 5.509611 6.985305 11.066966 2.767780 37 H 3.259635 6.386863 7.987358 10.143896 3.502204 38 H 3.785935 1.919978 4.054045 9.718790 1.934199 39 H 5.275927 3.553409 4.964686 11.525918 2.708999 40 H 7.584335 6.075599 5.804474 15.064488 4.730884 41 H 7.579719 5.313032 5.865498 13.991195 4.713960 42 H 6.402722 3.228132 2.152452 12.870241 4.015211 43 H 3.358863 7.332990 8.684137 7.746887 5.836767 44 H 7.093258 2.103200 2.150051 11.871287 4.960903 45 H 4.107994 8.274773 9.898437 5.633976 7.127713 46 H 2.448961 5.778912 7.936966 5.653883 4.836720 47 H 5.845268 9.672754 11.442756 3.493067 8.914884 48 H 4.844360 7.665571 9.815191 3.495148 7.235733 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072614 0.000000 15 C 1.505741 2.908211 3.875161 2.487552 0.000000 16 C 3.159110 3.104630 1.395820 3.821701 4.490068 17 C 3.572176 3.639926 1.397055 3.632393 4.921107 18 C 3.675613 4.450129 5.912664 4.279812 2.220806 19 C 4.439441 4.407390 2.451825 4.840968 5.828233 20 C 4.746621 4.806241 2.442609 4.686509 6.173817 21 C 4.908734 2.534391 3.631216 6.127582 5.436775 22 C 3.914510 4.585315 6.196902 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181643 6.530931 24 C 4.941258 5.570835 7.049676 5.332986 3.584387 25 C 5.644149 3.478340 4.238323 6.573627 6.146579 26 C 6.171907 6.704411 8.343406 6.610246 4.731300 27 C 5.221579 5.827095 7.066204 5.376367 4.121960 28 C 7.363538 7.833062 9.447726 7.685341 5.978771 29 C 6.584062 7.093830 8.336215 6.648819 5.507582 30 C 7.546183 8.008611 9.450230 7.707409 6.308817 31 C 8.920648 9.330634 10.749542 9.013526 7.719387 32 H 1.094284 2.817335 2.632479 2.150598 2.107746 33 H 2.795941 1.093012 3.466615 4.147221 2.575833 34 H 2.767037 1.089875 2.829397 4.236647 3.128201 35 H 2.166450 4.186530 3.545124 1.090927 2.745894 36 H 2.172283 4.240319 2.699046 1.092994 3.442680 37 H 2.164430 4.703024 4.013327 1.093136 2.718925 38 H 3.222308 2.409238 2.735585 3.784001 3.750269 39 H 3.762285 3.871992 2.130501 3.646570 4.948965 40 H 5.149367 5.092272 3.427713 5.616214 6.467616 41 H 5.630705 5.713421 3.427732 5.394063 7.032027 42 H 5.101405 2.874430 3.939323 6.406792 5.623082 43 H 4.948723 5.464041 7.198744 5.796345 3.499028 44 H 6.490939 4.461331 5.036472 7.288203 6.982571 45 H 6.359220 6.877171 8.610005 6.919028 4.862484 46 H 4.568278 5.232631 6.222515 4.613700 3.713698 47 H 8.303201 8.733047 10.430769 8.661321 6.875691 48 H 7.046917 7.528444 8.586638 6.976540 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645336 6.824346 0.000000 19 C 1.385280 2.783565 8.004508 0.000000 20 C 2.759042 1.391705 8.158930 2.425417 0.000000 21 C 3.774559 4.309837 6.821798 4.537019 4.997872 22 C 6.661485 7.300766 1.373701 8.013829 8.566204 23 C 2.368844 2.386466 8.653489 1.387192 1.386322 24 C 7.920407 7.805584 1.470261 9.271660 9.174081 25 C 4.907326 4.345868 7.246317 5.580871 5.079931 26 C 9.131719 9.162867 2.511222 10.497485 10.528292 27 C 8.122973 7.588964 2.482009 9.424334 8.960021 28 C 10.328039 10.157974 3.780523 11.686274 11.536313 29 C 9.444107 8.757717 3.762024 10.728443 10.118424 30 C 10.474155 9.982416 4.273625 11.797284 11.356344 31 C 11.819742 11.200303 5.702437 13.128435 12.564509 32 H 2.737832 3.854102 4.308105 3.968229 4.821090 33 H 4.139578 4.492886 3.624106 5.471833 5.749615 34 H 2.893107 4.123966 4.788876 4.170149 5.118785 35 H 4.556726 3.846044 4.094833 5.575681 4.996008 36 H 3.357615 3.005542 5.346648 4.139227 3.846865 37 H 4.534869 4.633541 4.297240 5.496368 5.577596 38 H 4.024289 2.904980 4.934037 5.079958 4.225502 39 H 3.352229 1.084116 6.617690 3.867615 2.148756 40 H 2.153070 3.866932 8.654794 1.083423 3.411577 41 H 3.843104 2.165849 8.928300 3.401278 1.084143 42 H 3.706024 4.802236 7.096332 4.396602 5.369687 43 H 7.580037 8.340401 2.220075 8.921453 9.592404 44 H 5.794193 4.896807 7.949808 6.364293 5.537628 45 H 9.253834 9.553533 2.745282 10.622341 10.893375 46 H 7.362231 6.631066 2.669139 8.618306 7.990132 47 H 11.258352 11.187220 4.656184 12.625518 12.564449 48 H 9.784748 8.841047 4.629541 11.014221 10.168347 21 22 23 24 25 21 C 0.000000 22 C 6.877114 0.000000 23 C 5.075053 8.853526 0.000000 24 C 7.810719 2.539040 9.808379 0.000000 25 C 2.090242 7.664848 5.632440 7.934582 0.000000 26 C 8.856338 3.028205 11.109434 1.403498 9.054075 27 C 7.969868 3.776490 9.769561 1.403040 7.738133 28 C 9.891279 4.411627 12.214536 2.425657 9.875185 29 C 9.103107 4.958783 11.004291 2.426308 8.679157 30 C 10.008143 5.219716 12.172678 2.803570 9.708996 31 C 11.232545 6.624898 13.443411 4.232401 10.783135 32 H 4.949728 4.212608 4.840853 5.688374 6.038140 33 H 3.200443 3.825931 6.132690 4.648791 3.870786 34 H 2.647582 4.610469 5.110172 6.051178 4.137415 35 H 6.406694 4.867430 5.732630 4.897976 6.524115 36 H 6.152934 5.780641 4.320481 6.397093 6.580598 37 H 7.008954 4.632461 5.935242 5.357765 7.592184 38 H 3.678259 5.671195 5.128459 5.624174 3.141220 39 H 4.690858 7.285076 3.373465 7.429850 4.283890 40 H 5.049438 8.513274 2.162547 9.985751 6.330023 41 H 5.781461 9.439142 2.145188 9.847402 5.545495 42 H 1.081154 6.944916 5.170797 8.200689 3.149823 43 H 7.614241 1.080628 9.824751 2.948847 8.471825 44 H 3.135868 8.483303 6.223469 8.496777 1.081442 45 H 9.012393 2.731845 11.352550 2.165177 9.437470 46 H 7.364554 4.040694 8.865421 2.146876 7.025890 47 H 10.744930 5.071703 13.204337 3.408799 10.789437 48 H 9.427014 5.900523 11.158058 3.409677 8.775883 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809042 6.141435 8.076998 7.520690 8.393763 33 H 5.727825 4.960252 6.829800 6.197976 7.037650 34 H 7.077697 6.511629 8.297174 7.818498 8.630038 35 H 6.236065 4.686419 7.176618 5.873449 7.026255 36 H 7.691734 6.364660 8.751116 7.605363 8.718680 37 H 6.518067 5.549370 7.615799 6.801300 7.744476 38 H 6.947461 5.280432 7.802347 6.356108 7.549520 39 H 8.816795 7.033937 9.704066 8.110273 9.394670 40 H 11.152629 10.246969 12.390341 11.578498 12.591283 41 H 11.227045 9.502872 12.162333 10.583573 11.874599 42 H 9.177571 8.521165 10.292893 9.710293 10.540709 43 H 2.921154 4.322637 4.257230 5.323280 5.301066 44 H 9.614997 8.149930 10.323830 8.968850 10.031466 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.355012 3.255474 0.000000 34 H 9.991133 2.608149 1.779345 0.000000 35 H 8.268168 3.059467 4.258622 4.745712 0.000000 36 H 9.998101 2.498178 4.714954 4.529433 1.776223 37 H 9.053859 2.475428 4.853188 4.878073 1.774292 38 H 8.716670 4.034417 2.596615 3.460216 3.486850 39 H 10.543835 4.313188 4.529720 4.582422 3.541078 40 H 13.949177 4.494022 6.149578 4.651186 6.446151 41 H 13.019931 5.800376 6.602955 6.118749 5.556920 42 H 11.811294 4.913815 3.583907 2.548084 6.842501 43 H 6.635634 5.145362 4.667418 5.392699 5.923649 44 H 11.008180 6.969266 4.765358 5.189587 7.119083 45 H 4.581515 6.841612 5.918683 7.088749 6.704720 46 H 4.597875 5.574048 4.486424 6.013961 3.823072 47 H 2.675311 8.954784 7.711453 9.131740 8.198042 48 H 2.675982 8.049687 6.697012 8.348033 6.086857 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986582 4.819062 0.000000 39 H 3.160642 4.704101 2.417851 0.000000 40 H 4.942989 6.141589 6.058146 4.950946 0.000000 41 H 4.516486 6.284110 4.774296 2.499650 4.300041 42 H 6.419899 7.186383 4.509240 5.359041 4.690381 43 H 6.815659 5.592486 6.666615 8.346198 9.352689 44 H 7.264376 8.337993 3.665571 4.669476 7.148539 45 H 8.005213 6.735882 7.466556 9.319505 11.188432 46 H 5.530289 4.931026 4.381793 6.019685 9.493491 47 H 9.738470 8.532520 8.828303 10.760043 13.291517 48 H 7.848854 7.210308 6.450113 8.087583 11.922245 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.484544 7.609239 0.000000 44 H 5.814441 4.166837 9.292434 0.000000 45 H 11.663856 9.210805 2.258245 10.081096 0.000000 46 H 8.486083 7.979924 4.793824 7.412903 4.297528 47 H 13.212374 11.098934 4.705963 11.244955 2.453102 48 H 10.529105 10.123495 6.345213 8.946732 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739912 0.0624900 0.0595338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684174500 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1326 378. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3366 1631. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 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 0.000000428 -0.000002755 -0.000002053 2 9 0.000000354 -0.000002041 -0.000000530 3 9 -0.000000203 0.000001368 0.000000317 4 8 -0.000000151 0.000001272 0.000000523 5 7 0.000000267 -0.000001096 0.000002770 6 7 0.000000121 -0.000000009 -0.000001351 7 7 -0.000000238 0.000000432 0.000003466 8 7 0.000000015 -0.000000884 0.000004800 9 7 -0.000000351 0.000002077 -0.000000580 10 6 0.000000020 0.000000108 0.000000182 11 6 0.000000045 -0.000000295 -0.000001412 12 6 0.000000168 -0.000001161 0.000001337 13 6 -0.000000092 0.000000456 -0.000000019 14 6 -0.000000065 0.000000874 -0.000002636 15 6 0.000000349 -0.000001221 -0.000001379 16 6 -0.000000005 -0.000000731 0.000000244 17 6 -0.000000388 0.000001833 0.000000467 18 6 -0.000000014 -0.000001244 -0.000001638 19 6 0.000000264 -0.000000373 0.000000116 20 6 -0.000000446 0.000002180 0.000000594 21 6 0.000000208 -0.000001541 0.000003730 22 6 0.000000606 -0.000002648 -0.000001781 23 6 -0.000000280 0.000001143 -0.000000055 24 6 0.000000203 -0.000000443 -0.000001243 25 6 -0.000000221 0.000000416 0.000004946 26 6 0.000000384 -0.000001281 -0.000001518 27 6 -0.000000149 0.000001080 -0.000001118 28 6 0.000000104 -0.000000659 -0.000001270 29 6 -0.000000263 0.000001627 -0.000000655 30 6 -0.000000114 0.000000901 -0.000001063 31 6 -0.000000361 0.000001443 -0.000000689 32 1 0.000000259 -0.000001131 -0.000001820 33 1 0.000000236 -0.000001358 0.000001307 34 1 0.000000383 -0.000002255 0.000000934 35 1 -0.000000279 0.000001876 -0.000002215 36 1 -0.000000188 0.000001459 -0.000002502 37 1 -0.000000061 0.000000674 -0.000003669 38 1 -0.000000372 0.000001412 0.000001729 39 1 -0.000000485 0.000002701 0.000000766 40 1 0.000000180 -0.000001247 -0.000000313 41 1 -0.000000627 0.000003296 0.000000809 42 1 0.000000406 -0.000002648 0.000003380 43 1 0.000000705 -0.000003491 -0.000002021 44 1 -0.000000333 0.000001122 0.000005656 45 1 0.000000488 -0.000002405 -0.000001970 46 1 -0.000000265 0.000001619 -0.000000641 47 1 0.000000279 -0.000001261 -0.000001592 48 1 -0.000000519 0.000002807 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000054 Search for a local minimum. Step number 140 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 140 DE= 3.64D-12 DEPred=-1.26D-11 R=-2.89D-01 Trust test=-2.89D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.73047493D-12. 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=T Rises=F RFO-DIIS coefs: 0.35252 0.64748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 0.00000 2.09295 A45 2.00001 0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 -0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 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D80 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 -0.00000 0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 -0.00000 0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00115 -0.00000 -0.00000 0.00000 -0.00000 0.00114 D86 -3.13686 0.00000 -0.00001 -0.00000 -0.00001 -3.13687 D87 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 -0.00000 -0.00001 0.00000 -0.00001 0.00132 D89 -3.05948 -0.00000 -0.00006 -0.00000 -0.00006 -3.05954 D90 0.08267 -0.00000 -0.00006 -0.00000 -0.00006 0.08261 D91 0.08566 -0.00000 -0.00006 -0.00000 -0.00006 0.08559 D92 -3.05538 -0.00000 -0.00006 -0.00000 -0.00006 -3.05544 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 -0.00001 -0.00000 -0.00001 0.01057 D103 0.00373 0.00000 -0.00000 -0.00000 -0.00000 0.00373 D104 -3.13157 -0.00000 -0.00001 0.00000 -0.00001 -3.13158 D105 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D110 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D111 3.13346 0.00000 0.00001 -0.00000 0.00001 3.13347 D112 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.410689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717531 2.571040 2 9 0 -3.569024 -1.119696 1.742118 3 9 0 -7.011743 -1.113252 -1.426515 4 8 0 -0.871374 0.273067 -1.265548 5 7 0 -2.120335 2.042582 0.712815 6 7 0 1.547398 -1.021878 0.237518 7 7 0 -1.811955 2.737053 -0.404602 8 7 0 -3.473022 3.764848 0.721302 9 7 0 8.646054 0.961552 -1.665549 10 6 0 -1.558781 -0.215587 -0.141352 11 6 0 -0.888443 -1.567462 0.263002 12 6 0 -1.430079 0.804265 1.015051 13 6 0 -3.037042 -0.461440 -0.474262 14 6 0 -0.806239 -2.524837 -0.929113 15 6 0 0.476070 -1.387607 0.873749 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518169 -0.259377 -1.770198 18 6 0 2.649625 -0.972636 1.061989 19 6 0 -5.304878 -1.123493 0.181521 20 6 0 -4.850654 -0.472857 -2.110422 21 6 0 -3.111920 2.667146 1.367501 22 6 0 2.402368 -1.318550 2.368229 23 6 0 -5.723341 -0.901801 -1.122337 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653399 3.757817 -0.355666 26 6 0 5.123529 -0.588491 1.258130 27 6 0 4.012535 -0.142307 -0.838905 28 6 0 6.332671 -0.196613 0.707978 29 6 0 5.216838 0.251294 -1.400578 30 6 0 6.386795 0.227268 -0.628476 31 6 0 7.632067 0.631918 -1.200415 32 1 0 -1.531290 -2.011216 1.029348 33 1 0 -0.370856 1.027314 1.166616 34 1 0 -1.849761 0.411555 1.941050 35 1 0 -0.150371 -2.115434 -1.698754 36 1 0 -1.797037 -2.688997 -1.360400 37 1 0 -0.407147 -3.490118 -0.606772 38 1 0 -1.063171 1.229315 -1.327840 39 1 0 -2.812912 0.067719 -2.525796 40 1 0 -5.990691 -1.460197 0.949698 41 1 0 -5.210847 -0.312627 -3.120349 42 1 0 -3.526584 2.297230 2.294923 43 1 0 3.085495 -1.356971 3.204660 44 1 0 -2.666594 4.519254 -1.123492 45 1 0 5.103909 -0.920216 2.290942 46 1 0 3.102742 -0.125542 -1.428275 47 1 0 7.237935 -0.218782 1.305230 48 1 0 5.258009 0.578679 -2.434067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081991 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719876 3.128346 4.803029 7 N 5.937856 4.750812 6.550340 2.774373 1.351300 8 N 7.162860 4.990997 6.397775 4.786301 2.189984 9 N 9.353281 12.851145 15.796473 9.550678 11.078826 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678388 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257460 9.977698 4.400755 5.653847 19 C 6.535790 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965185 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143440 5.873027 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636242 11.137370 5.196568 6.605747 25 C 7.079820 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722208 12.439756 6.561258 7.726156 27 C 4.975674 8.068272 11.082541 4.920074 6.692808 28 C 6.079266 9.998254 13.545097 7.484228 8.744560 29 C 6.293515 9.431200 12.304505 6.089748 7.842784 30 C 6.767551 10.322420 13.489058 7.286218 8.801460 31 C 8.192396 11.712860 14.749166 8.511259 10.037916 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310881 6.349141 3.355398 2.059616 35 H 4.381665 4.951594 6.939517 2.532281 5.194759 36 H 4.783736 3.902340 5.447981 3.104782 5.175962 37 H 3.818124 4.597135 7.066977 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871823 3.461615 6.134070 4.881017 2.132005 43 H 2.447239 6.817475 11.111318 6.188425 6.698278 44 H 8.013478 6.389354 7.120201 4.612277 3.131186 45 H 4.435788 8.692570 12.674611 7.055251 7.966076 46 H 4.905846 7.453335 10.162597 3.997370 6.046947 47 H 6.778647 10.853243 14.536706 8.521251 9.645826 48 H 7.116989 9.911686 12.426769 6.247253 8.153885 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612266 10.682338 12.665999 0.000000 10 C 3.231408 2.975143 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578369 2.428357 3.609010 10.427791 1.547233 13 C 4.673095 3.425792 4.413724 11.829574 1.535099 14 C 3.026470 5.382756 7.028210 10.101639 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522449 4.315647 4.695324 12.928537 2.577940 17 C 5.502027 3.708721 4.733286 12.225791 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226299 3.868046 20 C 6.837347 4.737830 5.279647 13.580007 3.844457 21 C 6.049381 2.198897 1.323978 12.262073 3.605416 22 C 2.314934 6.472791 7.941883 7.775207 4.817181 23 C 7.397788 5.390301 5.499141 14.499886 4.333218 24 C 2.453921 6.697910 8.592402 5.395662 5.551380 25 C 6.390935 1.323776 1.353400 11.713776 4.126991 26 C 3.744087 7.869235 9.650929 4.833086 6.837462 27 C 2.830059 6.511836 8.586831 4.834392 5.615293 28 C 4.878651 8.728067 10.575678 3.510944 7.937048 29 C 4.215343 7.521629 9.610468 3.512008 6.907434 30 C 5.072482 8.577216 10.561835 2.592093 7.972803 31 C 6.467294 9.708473 11.697488 1.163263 9.290402 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956706 2.732892 4.161228 9.451464 2.160266 34 H 4.061704 3.303249 3.920119 11.111805 2.194169 35 H 2.797755 5.289831 7.174565 9.319123 2.831702 36 H 4.064218 5.509608 6.985307 11.066968 2.767779 37 H 3.259644 6.386863 7.987358 10.143906 3.502204 38 H 3.785933 1.919979 4.054046 9.718786 1.934199 39 H 5.275929 3.553410 4.964690 11.525922 2.708999 40 H 7.584333 6.075596 5.804473 15.064485 4.730885 41 H 7.579722 5.313031 5.865503 13.991200 4.713961 42 H 6.402710 3.228132 2.152452 12.870218 4.015213 43 H 3.358863 7.332996 8.684137 7.746891 5.836768 44 H 7.093252 2.103200 2.150051 11.871272 4.960903 45 H 4.108000 8.274705 9.898350 5.633975 7.127693 46 H 2.448955 5.778979 7.937032 5.653882 4.836742 47 H 5.845271 9.672694 11.442678 3.493067 8.914866 48 H 4.844356 7.665618 9.815239 3.495148 7.235747 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821705 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450120 5.912662 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090304 2.798235 5.181648 6.530931 24 C 4.941258 5.570823 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704375 8.343396 6.610267 4.731302 27 C 5.221576 5.827109 7.066212 5.376354 4.121959 28 C 7.363540 7.833029 9.447717 7.685358 5.978773 29 C 6.584059 7.093839 8.336222 6.648808 5.507581 30 C 7.546183 8.008597 9.450228 7.707413 6.308817 31 C 8.920648 9.330621 10.749540 9.013530 7.719387 32 H 1.094283 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939327 6.406794 5.623078 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359227 6.877117 8.609990 6.919062 4.862488 46 H 4.568272 5.232672 6.222533 4.613666 3.713695 47 H 8.303205 8.733001 10.430755 8.661347 6.875693 48 H 7.046913 7.528468 8.586650 6.976518 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309841 6.821785 4.537021 4.997876 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345870 7.246309 5.580869 5.079931 26 C 9.131707 9.162862 2.511223 10.497475 10.528288 27 C 8.122979 7.588974 2.482009 9.424340 8.960030 28 C 10.328028 10.157969 3.780524 11.686265 11.536310 29 C 9.444112 8.757726 3.762024 10.728447 10.118432 30 C 10.474151 9.982418 4.273626 11.797282 11.356346 31 C 11.819739 11.200304 5.702437 13.128433 12.564512 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624094 5.471833 5.749615 34 H 2.893107 4.123966 4.788863 4.170150 5.118786 35 H 4.556733 3.846052 4.094835 5.575690 4.996017 36 H 3.357622 3.005542 5.346650 4.139235 3.846867 37 H 4.534871 4.633541 4.297247 5.496370 5.577597 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802241 7.096317 4.396606 5.369693 43 H 7.580033 8.340402 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949803 6.364290 5.537627 45 H 9.253817 9.553523 2.745284 10.622327 10.893368 46 H 7.362245 6.631085 2.669138 8.618319 7.990148 47 H 11.258336 11.187211 4.656184 12.625506 12.564443 48 H 9.784758 8.841061 4.629541 11.014230 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810702 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632440 7.934569 0.000000 26 C 8.856284 3.028205 11.109428 1.403498 9.054024 27 C 7.969888 3.776492 9.769568 1.403040 7.738163 28 C 9.891228 4.411627 12.214531 2.425657 9.875136 29 C 9.103122 4.958786 11.004298 2.426308 8.679181 30 C 10.008123 5.219717 12.172678 2.803571 9.708981 31 C 11.232524 6.624899 13.443412 4.232401 10.783119 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825929 6.132690 4.648775 3.870787 34 H 2.647582 4.610461 5.110173 6.051164 4.137416 35 H 6.406697 4.867428 5.732640 4.897979 6.524118 36 H 6.152936 5.780640 4.320487 6.397096 6.580597 37 H 7.008955 4.632463 5.935244 5.357776 7.592185 38 H 3.678260 5.671200 5.128457 5.624172 3.141222 39 H 4.690862 7.285078 3.373465 7.429853 4.283893 40 H 5.049439 8.513269 2.162547 9.985748 6.330021 41 H 5.781465 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944906 5.170803 8.200669 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471829 44 H 3.135868 8.483304 6.223467 8.496767 1.081442 45 H 9.012312 2.731843 11.352540 2.165178 9.437392 46 H 7.364611 4.040697 8.865434 2.146876 7.025961 47 H 10.744858 5.071702 13.204329 3.408799 10.789366 48 H 9.427053 5.900526 11.158070 3.409678 8.775936 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141432 8.077001 7.520687 8.393764 33 H 5.727781 4.960267 6.829760 6.197986 7.037633 34 H 7.077659 6.511638 8.297140 7.818503 8.630022 35 H 6.236084 4.686402 7.176633 5.873436 7.026257 36 H 7.691753 6.364646 8.751132 7.605351 8.718682 37 H 6.518103 5.549353 7.615831 6.801286 7.744487 38 H 6.947440 5.280454 7.802327 6.356126 7.549517 39 H 8.816791 7.033949 9.704063 8.110283 9.394673 40 H 11.152619 10.246974 12.390332 11.578502 12.591280 41 H 11.227044 9.502882 12.162333 10.583583 11.874604 42 H 9.177516 8.521182 10.292840 9.710305 10.540688 43 H 2.921152 4.322642 4.257229 5.323285 5.301069 44 H 9.614947 8.149963 10.323781 8.968877 10.031453 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354996 3.255475 0.000000 34 H 9.991117 2.608150 1.779345 0.000000 35 H 8.268169 3.059467 4.258618 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529434 1.776223 37 H 9.053869 2.475427 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543838 4.313186 4.529720 4.582422 3.541084 40 H 13.949174 4.494021 6.149578 4.651187 6.446159 41 H 13.019936 5.800373 6.602955 6.118750 5.556929 42 H 11.811272 4.913816 3.583906 2.548084 6.842505 43 H 6.635637 5.145360 4.667420 5.392694 5.923645 44 H 11.008166 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841621 5.918618 7.088693 6.704751 46 H 4.597874 5.574041 4.486471 6.013993 3.823032 47 H 2.675311 8.954789 7.711400 9.131693 8.198066 48 H 2.675982 8.049682 6.697038 8.348052 6.086831 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.942998 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359046 4.690385 43 H 6.815657 5.592484 6.666624 8.346201 9.352683 44 H 7.264374 8.337994 3.665572 4.669478 7.148536 45 H 8.005245 6.735940 7.466522 9.319498 11.188417 46 H 5.530257 4.930979 4.381844 6.019706 9.493502 47 H 9.738494 8.532565 8.828274 10.760036 13.291504 48 H 7.848831 7.210278 6.450146 8.087599 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814442 4.166836 9.292441 0.000000 45 H 11.663852 9.210722 2.258236 10.081017 0.000000 46 H 8.486099 7.979974 4.793830 7.412979 4.297529 47 H 13.212371 11.098860 4.705961 11.244882 2.453101 48 H 10.529119 10.123529 6.345219 8.946791 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685700524 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3130 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3485 1399. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 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 0.000000569 -0.000002858 -0.000001922 2 9 0.000000432 -0.000002069 -0.000000296 3 9 -0.000000141 0.000001391 0.000000300 4 8 -0.000000218 0.000001293 0.000000533 5 7 0.000000084 -0.000001100 0.000003008 6 7 0.000000331 -0.000000207 -0.000001378 7 7 0.000000028 0.000000472 0.000003215 8 7 0.000000281 -0.000001123 0.000004875 9 7 -0.000000274 0.000002082 -0.000000614 10 6 0.000000047 0.000000072 0.000000167 11 6 0.000000054 -0.000000335 -0.000001521 12 6 0.000000221 -0.000001276 0.000001241 13 6 0.000000029 0.000000446 0.000000317 14 6 -0.000000116 0.000000982 -0.000002530 15 6 0.000000083 -0.000001015 -0.000001436 16 6 -0.000000143 -0.000000682 -0.000000190 17 6 -0.000000430 0.000001858 0.000000378 18 6 0.000000286 -0.000001123 -0.000001489 19 6 0.000000084 -0.000000336 -0.000000182 20 6 -0.000000519 0.000002150 0.000000611 21 6 -0.000000013 -0.000001262 0.000003622 22 6 0.000000522 -0.000002556 -0.000001959 23 6 -0.000000192 0.000001052 0.000000331 24 6 0.000000057 -0.000000473 -0.000001370 25 6 -0.000000484 0.000000450 0.000005041 26 6 0.000000171 -0.000001300 -0.000001639 27 6 -0.000000156 0.000000995 -0.000000753 28 6 0.000000183 -0.000000664 -0.000001362 29 6 -0.000000376 0.000001672 -0.000000678 30 6 -0.000000095 0.000000854 -0.000000940 31 6 -0.000000342 0.000001481 -0.000000708 32 1 0.000000249 -0.000001210 -0.000001806 33 1 0.000000253 -0.000001310 0.000001310 34 1 0.000000361 -0.000002234 0.000000955 35 1 -0.000000273 0.000001870 -0.000002225 36 1 -0.000000217 0.000001438 -0.000002526 37 1 -0.000000027 0.000000637 -0.000003681 38 1 -0.000000331 0.000001477 0.000001705 39 1 -0.000000467 0.000002717 0.000000720 40 1 0.000000264 -0.000001224 -0.000000336 41 1 -0.000000599 0.000003303 0.000000799 42 1 0.000000436 -0.000002693 0.000003342 43 1 0.000000662 -0.000003494 -0.000002046 44 1 -0.000000306 0.000001084 0.000005663 45 1 0.000000505 -0.000002447 -0.000001946 46 1 -0.000000255 0.000001668 -0.000000662 47 1 0.000000280 -0.000001296 -0.000001610 48 1 -0.000000496 0.000002841 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000049 Search for a local minimum. Step number 141 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 141 DE= -7.28D-12 DEPred=-2.41D-11 R= 3.02D-01 Trust test= 3.02D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.59760142D-12. 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=T Rises=F RFO-DIIS coefs: 0.52928 0.47072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.305078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717536 2.571041 2 9 0 -3.569022 -1.119687 1.742123 3 9 0 -7.011746 -1.113252 -1.426503 4 8 0 -0.871375 0.273057 -1.265555 5 7 0 -2.120328 2.042583 0.712803 6 7 0 1.547396 -1.021880 0.237520 7 7 0 -1.811949 2.737048 -0.404619 8 7 0 -3.473010 3.764853 0.721286 9 7 0 8.646049 0.961574 -1.665539 10 6 0 -1.558781 -0.215591 -0.141355 11 6 0 -0.888445 -1.567466 0.263003 12 6 0 -1.430074 0.804266 1.015043 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806242 -2.524845 -0.929108 15 6 0 0.476068 -1.387611 0.873750 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518172 -0.259386 -1.770197 18 6 0 2.649624 -0.972639 1.061990 19 6 0 -5.304878 -1.123488 0.181530 20 6 0 -4.850658 -0.472864 -2.110418 21 6 0 -3.111910 2.667153 1.367489 22 6 0 2.402368 -1.318555 2.368230 23 6 0 -5.723344 -0.901802 -1.122328 24 6 0 3.944635 -0.566127 0.496869 25 6 0 -2.653391 3.757815 -0.355684 26 6 0 5.123533 -0.588525 1.258121 27 6 0 4.012526 -0.142269 -0.838891 28 6 0 6.332674 -0.196642 0.707972 29 6 0 5.216828 0.251338 -1.400562 30 6 0 6.386791 0.227279 -0.628470 31 6 0 7.632062 0.631935 -1.200407 32 1 0 -1.531293 -2.011216 1.029351 33 1 0 -0.370851 1.027314 1.166605 34 1 0 -1.849756 0.411561 1.941045 35 1 0 -0.150372 -2.115446 -1.698749 36 1 0 -1.797040 -2.689004 -1.360395 37 1 0 -0.407151 -3.490126 -0.606762 38 1 0 -1.063170 1.229305 -1.327851 39 1 0 -2.812915 0.067705 -2.525798 40 1 0 -5.990691 -1.460186 0.949709 41 1 0 -5.210852 -0.312639 -3.120345 42 1 0 -3.526572 2.297243 2.294914 43 1 0 3.085495 -1.356974 3.204661 44 1 0 -2.666586 4.519247 -1.123514 45 1 0 5.103918 -0.920283 2.290924 46 1 0 3.102728 -0.125479 -1.428254 47 1 0 7.237943 -0.218837 1.305216 48 1 0 5.257994 0.578753 -2.434042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333960 8.719876 3.128346 4.803023 7 N 5.937862 4.750811 6.550339 2.774373 1.351300 8 N 7.162865 4.990997 6.397778 4.786301 2.189984 9 N 9.353280 12.851138 15.796474 9.550675 11.078807 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746579 3.663102 18 C 2.538324 6.257456 9.977697 4.400756 5.653843 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832683 6.107911 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143443 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137369 5.196568 6.605738 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722207 12.439757 6.561264 7.726165 27 C 4.975673 8.068262 11.082539 4.920064 6.692775 28 C 6.079266 9.998252 13.545099 7.484233 8.744564 29 C 6.293514 9.431190 12.304504 6.089738 7.842751 30 C 6.767550 10.322414 13.489058 7.286216 8.801444 31 C 8.192395 11.712853 14.749166 8.511255 10.037899 32 H 2.768476 2.335638 6.072309 3.304541 4.108583 33 H 3.280477 3.894756 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059617 35 H 4.381663 4.951596 6.939522 2.532281 5.194759 36 H 4.783734 3.902344 5.447984 3.104779 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606711 6.393971 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323782 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461617 6.134074 4.881018 2.132005 43 H 2.447239 6.817471 11.111317 6.188429 6.698279 44 H 8.013484 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692573 12.674613 7.055262 7.966102 46 H 4.905846 7.453320 10.162593 3.997349 6.046895 47 H 6.778647 10.853244 14.536709 8.521259 9.645839 48 H 7.116989 9.911673 12.426767 6.247237 8.153838 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682320 12.665974 0.000000 10 C 3.231406 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427777 1.547233 13 C 4.673094 3.425792 4.413726 11.829571 1.535099 14 C 3.026472 5.382755 7.028211 10.101646 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928533 2.577940 17 C 5.502027 3.708721 4.733289 12.225791 2.548384 18 C 1.377346 5.984844 7.748971 6.865691 4.442052 19 C 6.853257 5.239071 5.248138 14.226297 3.868046 20 C 6.837348 4.737830 5.279650 13.580008 3.844457 21 C 6.049374 2.198897 1.323978 12.262049 3.605417 22 C 2.314934 6.472795 7.941884 7.775206 4.817182 23 C 7.397788 5.390301 5.499144 14.499886 4.333218 24 C 2.453921 6.697904 8.592392 5.395662 5.551377 25 C 6.390930 1.323776 1.353399 11.713753 4.126992 26 C 3.744086 7.869248 9.650940 4.833085 6.837465 27 C 2.830061 6.511803 8.586792 4.834392 5.615282 28 C 4.878650 8.728074 10.575682 3.510943 7.937050 29 C 4.215344 7.521594 9.610427 3.512008 6.907424 30 C 5.072482 8.577202 10.561815 2.592093 7.972799 31 C 6.467294 9.708456 11.697465 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956699 2.732892 4.161228 9.451447 2.160266 34 H 4.061698 3.303249 3.920119 11.111790 2.194169 35 H 2.797756 5.289830 7.174566 9.319130 2.831703 36 H 4.064220 5.509607 6.985309 11.066975 2.767778 37 H 3.259648 6.386862 7.987359 10.143918 3.502204 38 H 3.785931 1.919978 4.054046 9.718778 1.934198 39 H 5.275930 3.553410 4.964693 11.525923 2.708999 40 H 7.584332 6.075596 5.804475 15.064481 4.730885 41 H 7.579723 5.313031 5.865506 13.991204 4.713961 42 H 6.402703 3.228132 2.152452 12.870194 4.015214 43 H 3.358863 7.332999 8.684137 7.746888 5.836769 44 H 7.093247 2.103200 2.150051 11.871248 4.960903 45 H 4.107997 8.274735 9.898381 5.633975 7.127701 46 H 2.448958 5.778922 7.936972 5.653883 4.836723 47 H 5.845270 9.672711 11.442695 3.493067 8.914871 48 H 4.844358 7.665566 9.815180 3.495149 7.235731 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570815 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171909 6.704381 8.343399 6.610260 4.731301 27 C 5.221578 5.827083 7.066205 5.376368 4.121960 28 C 7.363539 7.833030 9.447718 7.685355 5.978772 29 C 6.584061 7.093814 8.336215 6.648822 5.507582 30 C 7.546184 8.008585 9.450226 7.707418 6.308817 31 C 8.920648 9.330607 10.749537 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939330 6.406797 5.623076 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359223 6.877136 8.609996 6.919047 4.862486 46 H 4.568276 5.232631 6.222521 4.613692 3.713697 47 H 8.303203 8.733010 10.430759 8.661339 6.875692 48 H 7.046915 7.528433 8.586640 6.976539 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309844 6.821780 4.537023 4.997879 22 C 6.661480 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907325 4.345871 7.246306 5.580870 5.079933 26 C 9.131708 9.162866 2.511222 10.497476 10.528291 27 C 8.122971 7.588970 2.482009 9.424334 8.960028 28 C 10.328028 10.157973 3.780523 11.686266 11.536313 29 C 9.444105 8.757722 3.762024 10.728442 10.118431 30 C 10.474147 9.982418 4.273626 11.797279 11.356347 31 C 11.819735 11.200305 5.702437 13.128430 12.564513 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624089 5.471832 5.749616 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556736 3.846055 4.094835 5.575694 4.996021 36 H 3.357626 3.005541 5.346651 4.139239 3.846868 37 H 4.534872 4.633542 4.297249 5.496372 5.577597 38 H 4.024287 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706030 4.802244 7.096310 4.396609 5.369697 43 H 7.580031 8.340403 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949801 6.364290 5.537628 45 H 9.253821 9.553529 2.745283 10.622329 10.893373 46 H 7.362234 6.631077 2.669138 8.618311 7.990143 47 H 11.258338 11.187217 4.656184 12.625507 12.564448 48 H 9.784748 8.841055 4.629541 11.014223 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810692 2.539040 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934562 0.000000 26 C 8.856293 3.028205 11.109430 1.403498 9.054037 27 C 7.969853 3.776491 9.769565 1.403040 7.738126 28 C 9.891230 4.411626 12.214533 2.425657 9.875143 29 C 9.103085 4.958785 11.004295 2.426308 8.679142 30 C 10.008104 5.219716 12.172678 2.803570 9.708964 31 C 11.232503 6.624898 13.443411 4.232400 10.783098 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648765 3.870787 34 H 2.647583 4.610460 5.110172 6.051155 4.137416 35 H 6.406698 4.867426 5.732644 4.897981 6.524118 36 H 6.152939 5.780640 4.320490 6.397098 6.580597 37 H 7.008956 4.632461 5.935245 5.357781 7.592185 38 H 3.678260 5.671204 5.128457 5.624170 3.141221 39 H 4.690865 7.285081 3.373465 7.429855 4.283894 40 H 5.049441 8.513266 2.162546 9.985745 6.330021 41 H 5.781469 9.439144 2.145188 9.847408 5.545498 42 H 1.081154 6.944904 5.170807 8.200658 3.149823 43 H 7.614238 1.080627 9.824747 2.948847 8.471831 44 H 3.135867 8.483307 6.223467 8.496759 1.081442 45 H 9.012339 2.731844 11.352543 2.165178 9.437424 46 H 7.364557 4.040696 8.865429 2.146876 7.025901 47 H 10.744872 5.071702 13.204332 3.408799 10.789385 48 H 9.427001 5.900524 11.158065 3.409678 8.775877 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141435 8.077000 7.520689 8.393764 33 H 5.727789 4.960235 6.829762 6.197955 7.037618 34 H 7.077663 6.511614 8.297140 7.818479 8.630010 35 H 6.236076 4.686417 7.176629 5.873451 7.026262 36 H 7.691747 6.364659 8.751129 7.605364 8.718687 37 H 6.518094 5.549376 7.615826 6.801310 7.744496 38 H 6.947450 5.280435 7.802333 6.356106 7.549511 39 H 8.816796 7.033946 9.704068 8.110281 9.394675 40 H 11.152618 10.246968 12.390331 11.578497 12.591277 41 H 11.227048 9.502882 12.162338 10.583584 11.874607 42 H 9.177522 8.521147 10.292840 9.710269 10.540668 43 H 2.921152 4.322640 4.257229 5.323282 5.301067 44 H 9.614962 8.149925 10.323789 8.968837 10.031436 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255476 0.000000 34 H 9.991103 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745710 0.000000 36 H 9.998109 2.498180 4.714951 4.529435 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596616 3.460216 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494019 6.149578 4.651186 6.446163 41 H 13.019939 5.800371 6.602956 6.118750 5.556933 42 H 11.811250 4.913818 3.583905 2.548084 6.842506 43 H 6.635635 5.145360 4.667421 5.392693 5.923643 44 H 11.008145 6.969266 4.765359 5.189588 7.119086 45 H 4.581515 6.841617 5.918642 7.088709 6.704735 46 H 4.597874 5.574045 4.486421 6.013957 3.823062 47 H 2.675311 8.954787 7.711410 9.131700 8.198057 48 H 2.675982 8.049686 6.696996 8.348020 6.086854 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417850 0.000000 40 H 4.943003 6.141593 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815657 5.592483 6.666627 8.346203 9.352679 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005231 6.735916 7.466541 9.319505 11.188418 46 H 5.530280 4.931020 4.381807 6.019698 9.493494 47 H 9.738486 8.532553 8.828286 10.760043 13.291505 48 H 7.848850 7.210312 6.450116 8.087593 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814443 4.166836 9.292443 0.000000 45 H 11.663856 9.210746 2.258240 10.081052 0.000000 46 H 8.486096 7.979923 4.793827 7.412917 4.297529 47 H 13.212377 11.098871 4.705962 11.244904 2.453102 48 H 10.529118 10.123479 6.345216 8.946728 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688090698 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 902. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 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 0.000000559 -0.000002860 -0.000001926 2 9 0.000000343 -0.000002047 -0.000000484 3 9 -0.000000293 0.000001366 0.000000272 4 8 -0.000000270 0.000001333 0.000000591 5 7 0.000000124 -0.000000854 0.000002798 6 7 -0.000000087 -0.000000275 -0.000001304 7 7 -0.000000198 0.000000404 0.000003493 8 7 0.000000041 -0.000000918 0.000004975 9 7 -0.000000428 0.000002027 -0.000000557 10 6 -0.000000016 0.000000103 0.000000174 11 6 0.000000128 -0.000000373 -0.000001434 12 6 0.000000205 -0.000001201 0.000001306 13 6 -0.000000100 0.000000427 0.000000125 14 6 -0.000000117 0.000000994 -0.000002549 15 6 0.000000357 -0.000000909 -0.000001657 16 6 0.000000253 -0.000000647 0.000000030 17 6 -0.000000365 0.000001841 0.000000513 18 6 0.000000159 -0.000001143 -0.000001563 19 6 0.000000024 -0.000000385 -0.000000045 20 6 -0.000000332 0.000002209 0.000000544 21 6 0.000000168 -0.000001629 0.000003687 22 6 0.000000512 -0.000002603 -0.000001783 23 6 -0.000000224 0.000001082 0.000000180 24 6 0.000000154 -0.000000477 -0.000001277 25 6 -0.000000117 0.000000270 0.000004799 26 6 0.000000340 -0.000001271 -0.000001558 27 6 -0.000000171 0.000001032 -0.000000953 28 6 0.000000121 -0.000000631 -0.000001423 29 6 -0.000000221 0.000001670 -0.000000664 30 6 -0.000000147 0.000000839 -0.000000944 31 6 -0.000000192 0.000001534 -0.000000750 32 1 0.000000261 -0.000001204 -0.000001823 33 1 0.000000205 -0.000001328 0.000001311 34 1 0.000000380 -0.000002215 0.000000917 35 1 -0.000000290 0.000001851 -0.000002214 36 1 -0.000000199 0.000001439 -0.000002519 37 1 -0.000000030 0.000000642 -0.000003695 38 1 -0.000000307 0.000001418 0.000001670 39 1 -0.000000515 0.000002700 0.000000761 40 1 0.000000219 -0.000001245 -0.000000290 41 1 -0.000000625 0.000003296 0.000000813 42 1 0.000000408 -0.000002664 0.000003361 43 1 0.000000697 -0.000003500 -0.000002014 44 1 -0.000000348 0.000001165 0.000005645 45 1 0.000000484 -0.000002419 -0.000001956 46 1 -0.000000302 0.000001626 -0.000000669 47 1 0.000000266 -0.000001270 -0.000001599 48 1 -0.000000512 0.000002799 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000024 Search for a local minimum. Step number 142 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 142 DE= 1.18D-11 DEPred=-1.31D-11 R=-9.06D-01 Trust test=-9.06D-01 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.78447227D-13. 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=T Rises=F RFO-DIIS coefs: 0.65013 0.34987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 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-0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.111620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717529 2.571042 2 9 0 -3.569024 -1.119691 1.742120 3 9 0 -7.011743 -1.113253 -1.426512 4 8 0 -0.871374 0.273063 -1.265551 5 7 0 -2.120333 2.042583 0.712810 6 7 0 1.547397 -1.021879 0.237519 7 7 0 -1.811953 2.737051 -0.404610 8 7 0 -3.473020 3.764849 0.721293 9 7 0 8.646053 0.961559 -1.665547 10 6 0 -1.558781 -0.215588 -0.141353 11 6 0 -0.888444 -1.567463 0.263004 12 6 0 -1.430078 0.804266 1.015048 13 6 0 -3.037042 -0.461442 -0.474262 14 6 0 -0.806240 -2.524840 -0.929109 15 6 0 0.476069 -1.387607 0.873751 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518169 -0.259382 -1.770198 18 6 0 2.649625 -0.972636 1.061990 19 6 0 -5.304878 -1.123491 0.181524 20 6 0 -4.850655 -0.472861 -2.110421 21 6 0 -3.111918 2.667148 1.367495 22 6 0 2.402369 -1.318549 2.368230 23 6 0 -5.723342 -0.901802 -1.122334 24 6 0 3.944637 -0.566127 0.496868 25 6 0 -2.653397 3.757816 -0.355675 26 6 0 5.123533 -0.588513 1.258124 27 6 0 4.012531 -0.142284 -0.838897 28 6 0 6.332674 -0.196633 0.707973 29 6 0 5.216833 0.251318 -1.400570 30 6 0 6.386794 0.227271 -0.628474 31 6 0 7.632065 0.631924 -1.200412 32 1 0 -1.531291 -2.011215 1.029351 33 1 0 -0.370855 1.027315 1.166612 34 1 0 -1.849760 0.411559 1.941048 35 1 0 -0.150371 -2.115439 -1.698750 36 1 0 -1.797038 -2.689000 -1.360395 37 1 0 -0.407148 -3.490121 -0.606765 38 1 0 -1.063171 1.229311 -1.327844 39 1 0 -2.812912 0.067712 -2.525797 40 1 0 -5.990692 -1.460192 0.949702 41 1 0 -5.210848 -0.312634 -3.120348 42 1 0 -3.526582 2.297235 2.294917 43 1 0 3.085495 -1.356967 3.204662 44 1 0 -2.666592 4.519250 -1.123502 45 1 0 5.103916 -0.920257 2.290930 46 1 0 3.102734 -0.125504 -1.428262 47 1 0 7.237942 -0.218818 1.305220 48 1 0 5.258001 0.578721 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719876 3.128346 4.803028 7 N 5.937857 4.750811 6.550339 2.774373 1.351300 8 N 7.162861 4.990996 6.397774 4.786301 2.189984 9 N 9.353280 12.851144 15.796473 9.550677 11.078820 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678389 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653846 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832681 6.107908 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143441 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137369 5.196568 6.605745 25 C 7.079822 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722210 12.439757 6.561261 7.726165 27 C 4.975673 8.068268 11.082540 4.920068 6.692792 28 C 6.079266 9.998256 13.545098 7.484231 8.744566 29 C 6.293514 9.431196 12.304504 6.089743 7.842768 30 C 6.767551 10.322419 13.489057 7.286217 8.801455 31 C 8.192395 11.712858 14.749166 8.511257 10.037911 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349141 3.355398 2.059616 35 H 4.381665 4.951595 6.939518 2.532281 5.194759 36 H 4.783736 3.902342 5.447982 3.104781 5.175962 37 H 3.818123 4.597136 7.066977 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871824 3.461614 6.134070 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188426 6.698278 44 H 8.013480 6.389354 7.120200 4.612277 3.131186 45 H 4.435787 8.692574 12.674613 7.055257 7.966094 46 H 4.905846 7.453328 10.162594 3.997357 6.046919 47 H 6.778647 10.853246 14.536708 8.521256 9.645838 48 H 7.116989 9.911680 12.426767 6.247244 8.153861 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682332 12.665992 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427786 1.547233 13 C 4.673094 3.425792 4.413724 11.829573 1.535099 14 C 3.026471 5.382756 7.028210 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695323 12.928536 2.577940 17 C 5.502027 3.708722 4.733286 12.225790 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226298 3.868046 20 C 6.837347 4.737830 5.279647 13.580007 3.844457 21 C 6.049379 2.198897 1.323978 12.262066 3.605416 22 C 2.314934 6.472792 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499140 14.499886 4.333218 24 C 2.453921 6.697908 8.592400 5.395662 5.551379 25 C 6.390934 1.323776 1.353399 11.713769 4.126992 26 C 3.744086 7.869245 9.650941 4.833086 6.837465 27 C 2.830060 6.511819 8.586812 4.834392 5.615287 28 C 4.878650 8.728075 10.575686 3.510944 7.937050 29 C 4.215344 7.521612 9.610449 3.512008 6.907429 30 C 5.072482 8.577212 10.561830 2.592093 7.972802 31 C 6.467294 9.708468 11.697482 1.163263 9.290400 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956705 2.732892 4.161229 9.451458 2.160266 34 H 4.061703 3.303249 3.920119 11.111800 2.194169 35 H 2.797755 5.289831 7.174565 9.319125 2.831702 36 H 4.064219 5.509608 6.985307 11.066970 2.767779 37 H 3.259645 6.386863 7.987358 10.143910 3.502204 38 H 3.785933 1.919979 4.054046 9.718784 1.934198 39 H 5.275929 3.553410 4.964691 11.525921 2.708999 40 H 7.584333 6.075596 5.804472 15.064484 4.730885 41 H 7.579722 5.313031 5.865503 13.991201 4.713961 42 H 6.402708 3.228132 2.152452 12.870211 4.015213 43 H 3.358863 7.332996 8.684137 7.746889 5.836768 44 H 7.093251 2.103200 2.150051 11.871264 4.960903 45 H 4.107998 8.274725 9.898373 5.633975 7.127698 46 H 2.448957 5.778948 7.937000 5.653882 4.836732 47 H 5.845270 9.672708 11.442695 3.493067 8.914870 48 H 4.844357 7.665591 9.815210 3.495148 7.235739 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090304 2.798235 5.181648 6.530931 24 C 4.941258 5.570821 7.049673 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704381 8.343398 6.610262 4.731301 27 C 5.221577 5.827097 7.066208 5.376361 4.121959 28 C 7.363539 7.833033 9.447718 7.685355 5.978772 29 C 6.584060 7.093827 8.336218 6.648815 5.507581 30 C 7.546184 8.008593 9.450227 7.707414 6.308817 31 C 8.920648 9.330616 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128195 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616221 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874431 3.939327 6.406794 5.623077 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359224 6.877130 8.609994 6.919052 4.862487 46 H 4.568274 5.232650 6.222526 4.613681 3.713696 47 H 8.303204 8.733010 10.430758 8.661341 6.875693 48 H 7.046914 7.528450 8.586644 6.976530 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774560 4.309842 6.821785 4.537020 4.997876 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907324 4.345870 7.246309 5.580869 5.079931 26 C 9.131709 9.162864 2.511223 10.497477 10.528290 27 C 8.122975 7.588971 2.482009 9.424337 8.960028 28 C 10.328030 10.157971 3.780523 11.686267 11.536311 29 C 9.444109 8.757723 3.762024 10.728445 10.118430 30 C 10.474150 9.982418 4.273626 11.797281 11.356346 31 C 11.819738 11.200304 5.702437 13.128432 12.564512 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624093 5.471833 5.749616 34 H 2.893107 4.123967 4.788862 4.170150 5.118786 35 H 4.556734 3.846052 4.094834 5.575691 4.996018 36 H 3.357623 3.005541 5.346650 4.139236 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802241 7.096316 4.396605 5.369693 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949802 6.364290 5.537627 45 H 9.253821 9.553527 2.745283 10.622330 10.893371 46 H 7.362239 6.631079 2.669138 8.618314 7.990143 47 H 11.258339 11.187214 4.656184 12.625508 12.564446 48 H 9.784753 8.841057 4.629541 11.014226 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810700 2.539040 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934568 0.000000 26 C 8.856294 3.028205 11.109429 1.403498 9.054035 27 C 7.969871 3.776491 9.769566 1.403040 7.738144 28 C 9.891235 4.411627 12.214532 2.425657 9.875145 29 C 9.103105 4.958785 11.004296 2.426308 8.679162 30 C 10.008118 5.219717 12.172678 2.803570 9.708976 31 C 11.232518 6.624898 13.443411 4.232401 10.783113 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825929 6.132690 4.648772 3.870787 34 H 2.647583 4.610461 5.110173 6.051161 4.137416 35 H 6.406697 4.867427 5.732641 4.897979 6.524118 36 H 6.152936 5.780640 4.320488 6.397096 6.580597 37 H 7.008955 4.632462 5.935244 5.357777 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141222 39 H 4.690863 7.285079 3.373465 7.429853 4.283893 40 H 5.049438 8.513269 2.162546 9.985748 6.330020 41 H 5.781466 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944906 5.170802 8.200667 3.149823 43 H 7.614239 1.080627 9.824748 2.948847 8.471829 44 H 3.135867 8.483305 6.223466 8.496765 1.081442 45 H 9.012333 2.731844 11.352543 2.165178 9.437414 46 H 7.364582 4.040696 8.865430 2.146876 7.025928 47 H 10.744873 5.071702 13.204331 3.408799 10.789382 48 H 9.427027 5.900525 11.158066 3.409678 8.775906 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520688 8.393764 33 H 5.727789 4.960252 6.829765 6.197971 7.037629 34 H 7.077664 6.511627 8.297143 7.818492 8.630018 35 H 6.236078 4.686410 7.176629 5.873443 7.026259 36 H 7.691748 6.364653 8.751129 7.605358 8.718684 37 H 6.518096 5.549365 7.615825 6.801298 7.744490 38 H 6.947447 5.280444 7.802332 6.356116 7.549515 39 H 8.816793 7.033946 9.704065 8.110281 9.394673 40 H 11.152620 10.246971 12.390333 11.578500 12.591279 41 H 11.227045 9.502881 12.162335 10.583582 11.874604 42 H 9.177525 8.521166 10.292847 9.710289 10.540682 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614959 8.149944 10.323790 8.968858 10.031447 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354990 3.255476 0.000000 34 H 9.991113 2.608150 1.779345 0.000000 35 H 8.268172 3.059467 4.258617 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529434 1.776223 37 H 9.053873 2.475427 4.853186 4.878072 1.774293 38 H 8.716664 4.034416 2.596616 3.460216 3.486850 39 H 10.543838 4.313185 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651187 6.446161 41 H 13.019937 5.800373 6.602956 6.118750 5.556930 42 H 11.811266 4.913816 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667420 5.392694 5.923644 44 H 11.008159 6.969266 4.765359 5.189588 7.119086 45 H 4.581515 6.841618 5.918635 7.088706 6.704741 46 H 4.597874 5.574043 4.486445 6.013974 3.823049 47 H 2.675311 8.954788 7.711410 9.131701 8.198059 48 H 2.675982 8.049684 6.697017 8.348037 6.086843 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943000 6.141593 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419905 7.186384 4.509241 5.359046 4.690384 43 H 6.815658 5.592484 6.666624 8.346201 9.352682 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005235 6.735923 7.466534 9.319501 11.188420 46 H 5.530270 4.931002 4.381823 6.019700 9.493498 47 H 9.738488 8.532555 8.828282 10.760039 13.291506 48 H 7.848841 7.210296 6.450130 8.087594 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814442 4.166836 9.292441 0.000000 45 H 11.663854 9.210742 2.258239 10.081041 0.000000 46 H 8.486095 7.979948 4.793828 7.412945 4.297529 47 H 13.212373 11.098874 4.705962 11.244900 2.453102 48 H 10.529117 10.123505 6.345217 8.946759 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686661679 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2166 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 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 0.000000566 -0.000002874 -0.000001911 2 9 0.000000368 -0.000002039 -0.000000487 3 9 -0.000000265 0.000001369 0.000000292 4 8 -0.000000245 0.000001338 0.000000586 5 7 0.000000058 -0.000000945 0.000002900 6 7 -0.000000085 -0.000000273 -0.000001312 7 7 -0.000000090 0.000000491 0.000003288 8 7 0.000000145 -0.000001035 0.000004991 9 7 -0.000000461 0.000002025 -0.000000526 10 6 0.000000009 0.000000082 0.000000129 11 6 0.000000091 -0.000000351 -0.000001452 12 6 0.000000227 -0.000001285 0.000001287 13 6 -0.000000082 0.000000464 0.000000102 14 6 -0.000000110 0.000000995 -0.000002552 15 6 0.000000438 -0.000000907 -0.000001663 16 6 0.000000264 -0.000000668 0.000000123 17 6 -0.000000414 0.000001839 0.000000462 18 6 0.000000020 -0.000001167 -0.000001593 19 6 -0.000000004 -0.000000389 -0.000000028 20 6 -0.000000303 0.000002210 0.000000565 21 6 0.000000053 -0.000001419 0.000003706 22 6 0.000000536 -0.000002611 -0.000001734 23 6 -0.000000261 0.000001097 0.000000094 24 6 0.000000206 -0.000000481 -0.000001225 25 6 -0.000000228 0.000000283 0.000004876 26 6 0.000000418 -0.000001282 -0.000001532 27 6 -0.000000189 0.000001060 -0.000001026 28 6 0.000000112 -0.000000636 -0.000001451 29 6 -0.000000166 0.000001696 -0.000000670 30 6 -0.000000169 0.000000832 -0.000000901 31 6 -0.000000166 0.000001537 -0.000000795 32 1 0.000000236 -0.000001203 -0.000001811 33 1 0.000000223 -0.000001312 0.000001311 34 1 0.000000363 -0.000002231 0.000000940 35 1 -0.000000294 0.000001851 -0.000002204 36 1 -0.000000203 0.000001438 -0.000002520 37 1 -0.000000032 0.000000643 -0.000003687 38 1 -0.000000307 0.000001430 0.000001690 39 1 -0.000000524 0.000002686 0.000000771 40 1 0.000000209 -0.000001245 -0.000000284 41 1 -0.000000623 0.000003291 0.000000823 42 1 0.000000435 -0.000002675 0.000003341 43 1 0.000000696 -0.000003496 -0.000002017 44 1 -0.000000332 0.000001129 0.000005649 45 1 0.000000471 -0.000002440 -0.000001971 46 1 -0.000000321 0.000001644 -0.000000659 47 1 0.000000259 -0.000001290 -0.000001608 48 1 -0.000000525 0.000002823 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005649 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000037 Search for a local minimum. Step number 143 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 143 DE= 3.64D-12 DEPred=-3.11D-12 R=-1.17D+00 Trust test=-1.17D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.40323004D-12. 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=T Rises=F RFO-DIIS coefs: 0.53181 0.46819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 -0.00000 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A36 1.98158 0.00000 -0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 -0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 -0.00000 -0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 -0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 -0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 -0.00000 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2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 -0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 -0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 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0.00000 0.00000 0.00565 D25 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D26 0.00714 0.00000 -0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 0.00000 0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 0.00000 0.00000 1.25047 D32 -2.98445 0.00000 0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 0.00000 0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 0.00000 0.00000 -0.81974 D35 1.22853 0.00000 0.00000 0.00000 0.00000 1.22853 D36 1.17730 0.00000 0.00000 0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 0.00000 0.00000 -2.93653 D38 -0.88826 0.00000 0.00000 0.00000 0.00000 -0.88826 D39 1.15919 0.00000 -0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 -0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 -0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 -0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 0.00000 -0.00000 -0.00000 -0.00000 1.12530 D44 -0.97468 -0.00000 -0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 -0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 -0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 -0.00000 -0.00000 -0.00000 -0.00000 1.13126 D48 -3.09629 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 -0.00000 0.00000 0.00000 1.12689 D51 -2.00893 0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 -0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02029 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 0.00000 0.00000 0.00000 0.00000 1.06248 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 0.00000 0.00000 0.00000 0.00001 1.93420 D64 -1.23864 0.00000 0.00000 0.00001 0.00001 -1.23864 D65 -2.16756 0.00000 0.00000 0.00000 0.00001 -2.16755 D66 0.94280 0.00000 0.00000 0.00000 0.00001 0.94280 D67 -0.10384 0.00000 0.00000 0.00000 0.00001 -0.10384 D68 3.00651 0.00000 0.00000 0.00001 0.00001 3.00652 D69 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 -0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13851 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 -0.00000 0.00000 -3.13687 D87 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D89 -3.05952 0.00000 0.00000 -0.00000 0.00000 -3.05951 D90 0.08263 0.00000 0.00000 -0.00000 0.00000 0.08264 D91 0.08562 0.00000 0.00001 -0.00000 0.00000 0.08562 D92 -3.05542 0.00000 0.00001 -0.00000 0.00000 -3.05541 D93 -3.14151 -0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 -0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00161 -0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 -0.00000 -0.00000 0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.290583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717543 2.571039 2 9 0 -3.569022 -1.119685 1.742123 3 9 0 -7.011747 -1.113247 -1.426502 4 8 0 -0.871374 0.273054 -1.265556 5 7 0 -2.120325 2.042582 0.712803 6 7 0 1.547395 -1.021882 0.237519 7 7 0 -1.811947 2.737046 -0.404620 8 7 0 -3.473005 3.764854 0.721287 9 7 0 8.646046 0.961581 -1.665538 10 6 0 -1.558780 -0.215592 -0.141356 11 6 0 -0.888446 -1.567468 0.263003 12 6 0 -1.430072 0.804264 1.015043 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806244 -2.524847 -0.929108 15 6 0 0.476068 -1.387614 0.873750 16 6 0 -3.968786 -0.897413 0.469190 17 6 0 -3.518172 -0.259386 -1.770197 18 6 0 2.649623 -0.972641 1.061990 19 6 0 -5.304879 -1.123485 0.181530 20 6 0 -4.850658 -0.472863 -2.110417 21 6 0 -3.111905 2.667154 1.367490 22 6 0 2.402368 -1.318561 2.368229 23 6 0 -5.723345 -0.901798 -1.122328 24 6 0 3.944634 -0.566128 0.496869 25 6 0 -2.653387 3.757814 -0.355685 26 6 0 5.123531 -0.588519 1.258123 27 6 0 4.012526 -0.142273 -0.838893 28 6 0 6.332671 -0.196633 0.707974 29 6 0 5.216827 0.251335 -1.400563 30 6 0 6.386789 0.227283 -0.628469 31 6 0 7.632059 0.631941 -1.200406 32 1 0 -1.531294 -2.011218 1.029351 33 1 0 -0.370849 1.027311 1.166604 34 1 0 -1.849754 0.411560 1.941044 35 1 0 -0.150373 -2.115449 -1.698750 36 1 0 -1.797042 -2.689005 -1.360395 37 1 0 -0.407154 -3.490128 -0.606763 38 1 0 -1.063169 1.229302 -1.327852 39 1 0 -2.812915 0.067704 -2.525798 40 1 0 -5.990692 -1.460182 0.949710 41 1 0 -5.210852 -0.312637 -3.120345 42 1 0 -3.526567 2.297245 2.294915 43 1 0 3.085495 -1.356982 3.204660 44 1 0 -2.666582 4.519246 -1.123515 45 1 0 5.103916 -0.920273 2.290927 46 1 0 3.102728 -0.125487 -1.428256 47 1 0 7.237940 -0.218824 1.305219 48 1 0 5.257993 0.578747 -2.434044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751022 4.678952 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.081999 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719876 3.128345 4.803021 7 N 5.937865 4.750810 6.550338 2.774373 1.351300 8 N 7.162868 4.990997 6.397778 4.786302 2.189984 9 N 9.353280 12.851136 15.796472 9.550672 11.078800 10 C 3.865292 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678395 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918841 14 C 3.914421 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024905 4.305044 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257456 9.977697 4.400755 5.653840 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965192 3.832683 6.107912 4.205309 1.342362 22 C 1.712523 6.007417 10.152226 5.143444 5.873029 23 C 7.496825 3.590775 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137369 5.196566 6.605734 25 C 7.079829 5.387874 6.623382 4.018331 2.089938 26 C 4.704441 8.722206 12.439756 6.561262 7.726159 27 C 4.975673 8.068262 11.082539 4.920063 6.692773 28 C 6.079266 9.998251 13.545098 7.484230 8.744556 29 C 6.293514 9.431189 12.304503 6.089737 7.842748 30 C 6.767551 10.322413 13.489057 7.286213 8.801438 31 C 8.192395 11.712852 14.749165 8.511253 10.037892 32 H 2.768475 2.335639 6.072309 3.304541 4.108583 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418391 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951597 6.939523 2.532281 5.194759 36 H 4.783734 3.902346 5.447985 3.104779 5.175962 37 H 3.818118 4.597138 7.066979 3.848513 5.940294 38 H 5.212536 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871828 3.461617 6.134076 4.881019 2.132005 43 H 2.447239 6.817472 11.111317 6.188430 6.698280 44 H 8.013487 6.389353 7.120200 4.612277 3.131186 45 H 4.435787 8.692572 12.674613 7.055260 7.966093 46 H 4.905846 7.453321 10.162593 3.997349 6.046896 47 H 6.778647 10.853242 14.536708 8.521256 9.645830 48 H 7.116989 9.911672 12.426766 6.247236 8.153836 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953508 2.254588 0.000000 9 N 7.612266 10.682312 12.665964 0.000000 10 C 3.231404 2.975143 4.500262 10.384957 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427772 1.547233 13 C 4.673093 3.425791 4.413727 11.829569 1.535099 14 C 3.026473 5.382755 7.028211 10.101648 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695325 12.928531 2.577940 17 C 5.502026 3.708721 4.733290 12.225788 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442051 19 C 6.853256 5.239070 5.248138 14.226295 3.868046 20 C 6.837347 4.737829 5.279651 13.580006 3.844457 21 C 6.049371 2.198898 1.323978 12.262041 3.605418 22 C 2.314934 6.472796 7.941884 7.775206 4.817182 23 C 7.397788 5.390299 5.499144 14.499884 4.333219 24 C 2.453921 6.697900 8.592387 5.395662 5.551376 25 C 6.390927 1.323776 1.353399 11.713744 4.126992 26 C 3.744086 7.869241 9.650931 4.833085 6.837463 27 C 2.830061 6.511801 8.586790 4.834392 5.615281 28 C 4.878650 8.728066 10.575672 3.510943 7.937047 29 C 4.215344 7.521591 9.610423 3.512008 6.907422 30 C 5.072483 8.577196 10.561807 2.592093 7.972797 31 C 6.467294 9.708449 11.697456 1.163263 9.290394 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956695 2.732893 4.161228 9.451441 2.160266 34 H 4.061696 3.303249 3.920119 11.111785 2.194169 35 H 2.797757 5.289830 7.174567 9.319131 2.831703 36 H 4.064221 5.509606 6.985309 11.066976 2.767778 37 H 3.259650 6.386862 7.987360 10.143922 3.502204 38 H 3.785929 1.919978 4.054047 9.718774 1.934198 39 H 5.275928 3.553410 4.964695 11.525920 2.708999 40 H 7.584332 6.075594 5.804475 15.064480 4.730885 41 H 7.579722 5.313030 5.865507 13.991202 4.713961 42 H 6.402700 3.228132 2.152452 12.870185 4.015215 43 H 3.358864 7.333001 8.684138 7.746889 5.836770 44 H 7.093244 2.103200 2.150051 11.871239 4.960903 45 H 4.107998 8.274727 9.898371 5.633975 7.127699 46 H 2.448957 5.778924 7.936974 5.653883 4.836723 47 H 5.845270 9.672702 11.442683 3.493067 8.914868 48 H 4.844358 7.665564 9.815177 3.495148 7.235730 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450114 5.912661 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181651 6.530931 24 C 4.941258 5.570812 7.049671 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171910 6.704376 8.343397 6.610263 4.731301 27 C 5.221578 5.827082 7.066204 5.376368 4.121960 28 C 7.363539 7.833024 9.447716 7.685358 5.978772 29 C 6.584061 7.093811 8.336214 6.648823 5.507582 30 C 7.546184 8.008580 9.450224 7.707420 6.308817 31 C 8.920648 9.330602 10.749535 9.013538 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745892 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149369 5.092272 3.427713 5.616225 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623075 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359224 6.877129 8.609994 6.919051 4.862486 46 H 4.568275 5.232631 6.222521 4.613690 3.713696 47 H 8.303204 8.733003 10.430756 8.661342 6.875692 48 H 7.046915 7.528431 8.586639 6.976539 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158931 2.425418 0.000000 21 C 3.774563 4.309845 6.821777 4.537023 4.997880 22 C 6.661480 7.300768 1.373701 8.013823 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805585 1.470261 9.271655 9.174083 25 C 4.907325 4.345871 7.246304 5.580869 5.079933 26 C 9.131707 9.162864 2.511223 10.497475 10.528290 27 C 8.122971 7.588969 2.482009 9.424334 8.960027 28 C 10.328027 10.157971 3.780524 11.686264 11.536311 29 C 9.444104 8.757721 3.762024 10.728441 10.118430 30 C 10.474146 9.982416 4.273626 11.797278 11.356346 31 C 11.819733 11.200302 5.702437 13.128429 12.564511 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624086 5.471833 5.749616 34 H 2.893106 4.123967 4.788856 4.170149 5.118786 35 H 4.556737 3.846055 4.094835 5.575695 4.996022 36 H 3.357627 3.005541 5.346651 4.139240 3.846868 37 H 4.534873 4.633541 4.297251 5.496373 5.577598 38 H 4.024287 2.904978 4.934037 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153071 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706031 4.802246 7.096307 4.396610 5.369699 43 H 7.580032 8.340404 2.220076 8.921447 9.592405 44 H 5.794190 4.896808 7.949798 6.364289 5.537627 45 H 9.253819 9.553528 2.745283 10.622328 10.893372 46 H 7.362234 6.631076 2.669138 8.618310 7.990142 47 H 11.258336 11.187214 4.656184 12.625506 12.564446 48 H 9.784747 8.841054 4.629541 11.014222 10.168355 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853524 0.000000 24 C 7.810687 2.539041 9.808378 0.000000 25 C 2.090242 7.664851 5.632439 7.934557 0.000000 26 C 8.856285 3.028205 11.109429 1.403498 9.054029 27 C 7.969851 3.776491 9.769564 1.403040 7.738124 28 C 9.891221 4.411627 12.214531 2.425657 9.875133 29 C 9.103081 4.958785 11.004294 2.426308 8.679138 30 C 10.008097 5.219716 12.172677 2.803570 9.708957 31 C 11.232495 6.624898 13.443410 4.232400 10.783090 32 H 4.949730 4.212607 4.840850 5.688375 6.038141 33 H 3.200442 3.825931 6.132690 4.648761 3.870787 34 H 2.647583 4.610460 5.110173 6.051152 4.137416 35 H 6.406698 4.867426 5.732645 4.897982 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580597 37 H 7.008957 4.632461 5.935245 5.357784 7.592185 38 H 3.678261 5.671205 5.128456 5.624168 3.141222 39 H 4.690866 7.285081 3.373465 7.429853 4.283895 40 H 5.049441 8.513267 2.162547 9.985745 6.330020 41 H 5.781470 9.439144 2.145188 9.847407 5.545498 42 H 1.081154 6.944904 5.170808 8.200653 3.149823 43 H 7.614239 1.080627 9.824748 2.948847 8.471833 44 H 3.135867 8.483308 6.223466 8.496755 1.081442 45 H 9.012329 2.731844 11.352542 2.165178 9.437414 46 H 7.364558 4.040696 8.865428 2.146876 7.025902 47 H 10.744861 5.071702 13.204330 3.408799 10.789374 48 H 9.426999 5.900525 11.158064 3.409678 8.775875 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141435 8.077001 7.520689 8.393764 33 H 5.727782 4.960233 6.829755 6.197952 7.037613 34 H 7.077658 6.511613 8.297134 7.818477 8.630005 35 H 6.236079 4.686417 7.176631 5.873451 7.026264 36 H 7.691749 6.364659 8.751131 7.605365 8.718689 37 H 6.518099 5.549377 7.615831 6.801312 7.744500 38 H 6.947446 5.280433 7.802329 6.356104 7.549507 39 H 8.816794 7.033944 9.704066 8.110279 9.394672 40 H 11.152618 10.246968 12.390330 11.578496 12.591276 41 H 11.227046 9.502881 12.162336 10.583582 11.874605 42 H 9.177514 8.521145 10.292831 9.710265 10.540661 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614953 8.149923 10.323780 8.968833 10.031428 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354974 3.255476 0.000000 34 H 9.991099 2.608151 1.779345 0.000000 35 H 8.268177 3.059467 4.258615 4.745710 0.000000 36 H 9.998111 2.498180 4.714950 4.529435 1.776223 37 H 9.053884 2.475426 4.853185 4.878072 1.774293 38 H 8.716655 4.034416 2.596616 3.460217 3.486850 39 H 10.543837 4.313183 4.529720 4.582422 3.541086 40 H 13.949170 4.494020 6.149578 4.651186 6.446165 41 H 13.019937 5.800371 6.602956 6.118750 5.556933 42 H 11.811242 4.913818 3.583905 2.548084 6.842507 43 H 6.635636 5.145360 4.667423 5.392694 5.923642 44 H 11.008136 6.969266 4.765359 5.189588 7.119086 45 H 4.581515 6.841618 5.918634 7.088703 6.704738 46 H 4.597875 5.574044 4.486422 6.013958 3.823060 47 H 2.675310 8.954788 7.711402 9.131694 8.198060 48 H 2.675982 8.049686 6.696994 8.348019 6.086853 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160634 4.704099 2.417849 0.000000 40 H 4.943005 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359051 4.690389 43 H 6.815657 5.592482 6.666629 8.346204 9.352680 44 H 7.264372 8.337993 3.665572 4.669480 7.148534 45 H 8.005234 6.735923 7.466536 9.319503 11.188418 46 H 5.530278 4.931018 4.381808 6.019697 9.493494 47 H 9.738490 8.532559 8.828281 10.760040 13.291503 48 H 7.848850 7.210312 6.450115 8.087592 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609229 0.000000 44 H 5.814443 4.166836 9.292445 0.000000 45 H 11.663855 9.210736 2.258239 10.081042 0.000000 46 H 8.486095 7.979924 4.793828 7.412919 4.297529 47 H 13.212375 11.098860 4.705962 11.244892 2.453102 48 H 10.529117 10.123476 6.345217 8.946726 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688717064 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2594 2177. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 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 0.000000546 -0.000002855 -0.000001959 2 9 0.000000381 -0.000002055 -0.000000416 3 9 -0.000000258 0.000001373 0.000000265 4 8 -0.000000259 0.000001377 0.000000582 5 7 0.000000143 -0.000000839 0.000002741 6 7 0.000000145 -0.000000237 -0.000001307 7 7 -0.000000226 0.000000304 0.000003653 8 7 -0.000000034 -0.000000821 0.000004967 9 7 -0.000000288 0.000002073 -0.000000618 10 6 -0.000000054 0.000000102 0.000000197 11 6 0.000000106 -0.000000345 -0.000001450 12 6 0.000000171 -0.000001142 0.000001280 13 6 -0.000000104 0.000000388 0.000000281 14 6 -0.000000132 0.000000988 -0.000002518 15 6 0.000000085 -0.000001011 -0.000001536 16 6 0.000000061 -0.000000631 -0.000000235 17 6 -0.000000312 0.000001847 0.000000567 18 6 0.000000441 -0.000001103 -0.000001493 19 6 0.000000094 -0.000000348 -0.000000145 20 6 -0.000000470 0.000002178 0.000000546 21 6 0.000000305 -0.000001748 0.000003632 22 6 0.000000501 -0.000002561 -0.000001941 23 6 -0.000000142 0.000001046 0.000000401 24 6 0.000000044 -0.000000462 -0.000001390 25 6 -0.000000111 0.000000303 0.000004748 26 6 0.000000171 -0.000001285 -0.000001622 27 6 -0.000000146 0.000000981 -0.000000760 28 6 0.000000182 -0.000000641 -0.000001372 29 6 -0.000000375 0.000001647 -0.000000674 30 6 -0.000000123 0.000000842 -0.000000954 31 6 -0.000000306 0.000001498 -0.000000703 32 1 0.000000283 -0.000001203 -0.000001840 33 1 0.000000191 -0.000001338 0.000001315 34 1 0.000000396 -0.000002215 0.000000916 35 1 -0.000000278 0.000001856 -0.000002231 36 1 -0.000000197 0.000001436 -0.000002520 37 1 -0.000000024 0.000000632 -0.000003697 38 1 -0.000000294 0.000001413 0.000001661 39 1 -0.000000499 0.000002712 0.000000719 40 1 0.000000257 -0.000001229 -0.000000330 41 1 -0.000000622 0.000003303 0.000000783 42 1 0.000000390 -0.000002660 0.000003375 43 1 0.000000682 -0.000003495 -0.000002036 44 1 -0.000000357 0.000001175 0.000005646 45 1 0.000000501 -0.000002426 -0.000001935 46 1 -0.000000253 0.000001641 -0.000000666 47 1 0.000000280 -0.000001274 -0.000001596 48 1 -0.000000495 0.000002810 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000027 Search for a local minimum. Step number 144 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 144 DE= -1.86D-11 DEPred=-3.29D-12 R= 5.67D+00 Trust test= 5.67D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-6.94819378D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630628D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.385481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717535 2.571036 2 9 0 -3.569024 -1.119698 1.742116 3 9 0 -7.011743 -1.113247 -1.426516 4 8 0 -0.871374 0.273069 -1.265548 5 7 0 -2.120334 2.042581 0.712820 6 7 0 1.547398 -1.021878 0.237516 7 7 0 -1.811955 2.737054 -0.404597 8 7 0 -3.473023 3.764845 0.721310 9 7 0 8.646055 0.961550 -1.665550 10 6 0 -1.558781 -0.215587 -0.141353 11 6 0 -0.888443 -1.567463 0.262998 12 6 0 -1.430078 0.804263 1.015053 13 6 0 -3.037042 -0.461439 -0.474263 14 6 0 -0.806240 -2.524835 -0.929118 15 6 0 0.476070 -1.387609 0.873746 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518169 -0.259374 -1.770198 18 6 0 2.649625 -0.972636 1.061988 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850655 -0.472852 -2.110422 21 6 0 -3.111920 2.667142 1.367507 22 6 0 2.402368 -1.318554 2.368227 23 6 0 -5.723342 -0.901797 -1.122337 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653400 3.757818 -0.355657 26 6 0 5.123525 -0.588469 1.258136 27 6 0 4.012540 -0.142329 -0.838912 28 6 0 6.332667 -0.196592 0.707985 29 6 0 5.216843 0.251271 -1.400586 30 6 0 6.386796 0.227267 -0.628476 31 6 0 7.632067 0.631916 -1.200415 32 1 0 -1.531290 -2.011218 1.029344 33 1 0 -0.370855 1.027312 1.166617 34 1 0 -1.849759 0.411551 1.941051 35 1 0 -0.150371 -2.115431 -1.698758 36 1 0 -1.797037 -2.688993 -1.360406 37 1 0 -0.407148 -3.490117 -0.606779 38 1 0 -1.063172 1.229317 -1.327839 39 1 0 -2.812912 0.067723 -2.525795 40 1 0 -5.990692 -1.460196 0.949696 41 1 0 -5.210848 -0.312620 -3.120349 42 1 0 -3.526584 2.297224 2.294928 43 1 0 3.085495 -1.356978 3.204658 44 1 0 -2.666596 4.519256 -1.123482 45 1 0 5.103902 -0.920174 2.290955 46 1 0 3.102749 -0.125580 -1.428288 47 1 0 7.237928 -0.218743 1.305242 48 1 0 5.258017 0.578639 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081990 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719876 3.128346 4.803028 7 N 5.937855 4.750811 6.550339 2.774374 1.351300 8 N 7.162859 4.990994 6.397772 4.786301 2.189985 9 N 9.353281 12.851146 15.796473 9.550679 11.078827 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840873 12 C 3.678386 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481339 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535789 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965183 3.832680 6.107907 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143440 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636242 11.137370 5.196568 6.605745 25 C 7.079819 5.387874 6.623381 4.018332 2.089938 26 C 4.704441 8.722205 12.439754 6.561254 7.726143 27 C 4.975674 8.068275 11.082544 4.920080 6.692820 28 C 6.079267 9.998252 13.545096 7.484225 8.744549 29 C 6.293515 9.431203 12.304507 6.089753 7.842795 30 C 6.767551 10.322421 13.489058 7.286219 8.801460 31 C 8.192396 11.712860 14.749166 8.511259 10.037917 32 H 2.768476 2.335640 6.072311 3.304540 4.108582 33 H 3.280469 3.894758 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349141 3.355398 2.059616 35 H 4.381665 4.951595 6.939519 2.532282 5.194760 36 H 4.783737 3.902341 5.447982 3.104781 5.175961 37 H 3.818125 4.597136 7.066977 3.848513 5.940294 38 H 5.212529 4.606711 6.393969 0.977280 2.437884 39 H 6.469518 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871820 3.461612 6.134068 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188425 6.698277 44 H 8.013477 6.389353 7.120199 4.612278 3.131186 45 H 4.435788 8.692565 12.674609 7.055244 7.966054 46 H 4.905846 7.453341 10.162601 3.997382 6.046972 47 H 6.778647 10.853239 14.536704 8.521246 9.645809 48 H 7.116990 9.911691 12.426773 6.247261 8.153905 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682340 12.666002 0.000000 10 C 3.231408 2.975144 4.500260 10.384966 0.000000 11 C 2.496324 4.452800 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427791 1.547233 13 C 4.673095 3.425792 4.413723 11.829575 1.535099 14 C 3.026471 5.382757 7.028209 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315646 4.695321 12.928537 2.577940 17 C 5.502027 3.708722 4.733285 12.225791 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853258 5.239070 5.248133 14.226300 3.868046 20 C 6.837347 4.737830 5.279645 13.580007 3.844457 21 C 6.049380 2.198897 1.323978 12.262075 3.605416 22 C 2.314934 6.472791 7.941882 7.775208 4.817180 23 C 7.397789 5.390300 5.499138 14.499887 4.333218 24 C 2.453921 6.697910 8.592402 5.395663 5.551380 25 C 6.390935 1.323776 1.353399 11.713779 4.126992 26 C 3.744088 7.869223 9.650915 4.833086 6.837458 27 C 2.830058 6.511852 8.586847 4.834392 5.615298 28 C 4.878651 8.728057 10.575666 3.510944 7.937045 29 C 4.215343 7.521643 9.610484 3.512008 6.907438 30 C 5.072482 8.577218 10.561837 2.592093 7.972804 31 C 6.467294 9.708475 11.697491 1.163263 9.290402 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956705 2.732892 4.161229 9.451464 2.160266 34 H 4.061703 3.303249 3.920119 11.111804 2.194169 35 H 2.797755 5.289833 7.174566 9.319121 2.831703 36 H 4.064219 5.509608 6.985306 11.066967 2.767778 37 H 3.259645 6.386863 7.987358 10.143906 3.502204 38 H 3.785933 1.919980 4.054046 9.718789 1.934198 39 H 5.275929 3.553411 4.964690 11.525922 2.708999 40 H 7.584334 6.075595 5.804470 15.064486 4.730885 41 H 7.579722 5.313031 5.865501 13.991201 4.713961 42 H 6.402708 3.228132 2.152452 12.870220 4.015212 43 H 3.358863 7.332996 8.684137 7.746892 5.836768 44 H 7.093252 2.103200 2.150051 11.871276 4.960903 45 H 4.108001 8.274684 9.898324 5.633974 7.127686 46 H 2.448953 5.779008 7.937062 5.653882 4.836752 47 H 5.845272 9.672676 11.442658 3.493067 8.914861 48 H 4.844355 7.665642 9.815266 3.495148 7.235753 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821706 4.490067 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573629 6.146579 26 C 6.171912 6.704365 8.343393 6.610273 4.731303 27 C 5.221575 5.827118 7.066216 5.376347 4.121958 28 C 7.363541 7.833020 9.447714 7.685363 5.978773 29 C 6.584058 7.093847 8.336225 6.648802 5.507580 30 C 7.546183 8.008597 9.450229 7.707412 6.308817 31 C 8.920648 9.330621 10.749541 9.013529 7.719387 32 H 1.094283 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.783999 3.750272 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149369 5.092273 3.427713 5.616221 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939326 6.406794 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461332 5.036471 7.288204 6.982572 45 H 6.359229 6.877100 8.609985 6.919074 4.862490 46 H 4.568270 5.232690 6.222540 4.613653 3.713694 47 H 8.303206 8.732988 10.430751 8.661355 6.875694 48 H 7.046911 7.528482 8.586656 6.976508 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309841 6.821784 4.537018 4.997875 22 C 6.661481 7.300766 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271657 9.174084 25 C 4.907324 4.345869 7.246309 5.580867 5.079931 26 C 9.131705 9.162860 2.511223 10.497473 10.528286 27 C 8.122982 7.588977 2.482009 9.424343 8.960033 28 C 10.328026 10.157968 3.780524 11.686264 11.536309 29 C 9.444115 8.757729 3.762024 10.728450 10.118435 30 C 10.474152 9.982419 4.273626 11.797282 11.356347 31 C 11.819739 11.200305 5.702437 13.128433 12.564513 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893107 4.123967 4.788861 4.170150 5.118787 35 H 4.556734 3.846053 4.094835 5.575691 4.996019 36 H 3.357623 3.005541 5.346651 4.139236 3.846867 37 H 4.534871 4.633541 4.297249 5.496371 5.577597 38 H 4.024287 2.904977 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706025 4.802240 7.096315 4.396603 5.369692 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794190 4.896807 7.949802 6.364288 5.537626 45 H 9.253812 9.553520 2.745285 10.622323 10.893366 46 H 7.362252 6.631091 2.669138 8.618324 7.990153 47 H 11.258332 11.187208 4.656185 12.625502 12.564441 48 H 9.784763 8.841066 4.629541 11.014234 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810701 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632438 7.934569 0.000000 26 C 8.856271 3.028204 11.109426 1.403498 9.054010 27 C 7.969902 3.776493 9.769571 1.403040 7.738180 28 C 9.891217 4.411627 12.214530 2.425657 9.875124 29 C 9.103135 4.958787 11.004301 2.426308 8.679197 30 C 10.008124 5.219718 12.172679 2.803571 9.708983 31 C 11.232526 6.624900 13.443412 4.232401 10.783122 32 H 4.949727 4.212607 4.840851 5.688374 6.038140 33 H 3.200444 3.825927 6.132690 4.648773 3.870787 34 H 2.647583 4.610459 5.110173 6.051162 4.137416 35 H 6.406697 4.867428 5.732641 4.897979 6.524119 36 H 6.152935 5.780641 4.320488 6.397097 6.580597 37 H 7.008954 4.632464 5.935244 5.357778 7.592185 38 H 3.678260 5.671200 5.128456 5.624173 3.141222 39 H 4.690862 7.285078 3.373465 7.429853 4.283893 40 H 5.049437 8.513268 2.162546 9.985748 6.330018 41 H 5.781465 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944904 5.170801 8.200667 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471830 44 H 3.135867 8.483303 6.223465 8.496767 1.081442 45 H 9.012287 2.731842 11.352538 2.165178 9.437367 46 H 7.364638 4.040698 8.865439 2.146876 7.025993 47 H 10.744839 5.071702 13.204326 3.408799 10.789346 48 H 9.427076 5.900527 11.158073 3.409678 8.775964 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520686 8.393763 33 H 5.727769 4.960278 6.829750 6.197994 7.037633 34 H 7.077649 6.511646 8.297131 7.818510 8.630021 35 H 6.236090 4.686394 7.176638 5.873429 7.026256 36 H 7.691758 6.364640 8.751137 7.605346 8.718682 37 H 6.518114 5.549343 7.615840 6.801278 7.744487 38 H 6.947434 5.280465 7.802322 6.356135 7.549519 39 H 8.816789 7.033952 9.704061 8.110287 9.394674 40 H 11.152617 10.246977 12.390330 11.578505 12.591281 41 H 11.227043 9.502885 12.162332 10.583586 11.874605 42 H 9.177502 8.521194 10.292829 9.710317 10.540688 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614933 8.149981 10.323769 8.968895 10.031455 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354995 3.255475 0.000000 34 H 9.991117 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529434 1.776223 37 H 9.053869 2.475426 4.853186 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460217 3.486851 39 H 10.543839 4.313185 4.529720 4.582423 3.541085 40 H 13.949175 4.494021 6.149578 4.651187 6.446161 41 H 13.019937 5.800373 6.602956 6.118751 5.556930 42 H 11.811273 4.913815 3.583907 2.548084 6.842505 43 H 6.635638 5.145359 4.667420 5.392692 5.923644 44 H 11.008169 6.969266 4.765359 5.189588 7.119087 45 H 4.581514 6.841624 5.918598 7.088676 6.704762 46 H 4.597874 5.574039 4.486493 6.014009 3.823016 47 H 2.675311 8.954791 7.711385 9.131681 8.198073 48 H 2.675983 8.049680 6.697053 8.348064 6.086819 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819062 0.000000 39 H 3.160636 4.704100 2.417848 0.000000 40 H 4.943000 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774293 2.499650 4.300041 42 H 6.419903 7.186383 4.509241 5.359046 4.690382 43 H 6.815657 5.592484 6.666625 8.346201 9.352682 44 H 7.264373 8.337994 3.665573 4.669479 7.148533 45 H 8.005256 6.735959 7.466511 9.319494 11.188414 46 H 5.530244 4.930960 4.381865 6.019712 9.493507 47 H 9.738502 8.532579 8.828265 10.760033 13.291501 48 H 7.848821 7.210263 6.450162 8.087604 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609230 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663850 9.210697 2.258233 10.080992 0.000000 46 H 8.486103 7.979998 4.793832 7.413012 4.297529 47 H 13.212369 11.098842 4.705960 11.244862 2.453101 48 H 10.529123 10.123550 6.345221 8.946821 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685780412 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2617 2187. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 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 0.000000637 -0.000002905 -0.000001990 2 9 0.000000392 -0.000002035 -0.000000457 3 9 -0.000000331 0.000001364 0.000000267 4 8 -0.000000347 0.000001468 0.000000615 5 7 0.000000093 -0.000000614 0.000002428 6 7 -0.000000042 -0.000000375 -0.000001385 7 7 -0.000000263 0.000000339 0.000003744 8 7 -0.000000094 -0.000000659 0.000005040 9 7 -0.000000393 0.000002047 -0.000000542 10 6 -0.000000030 0.000000090 0.000000163 11 6 0.000000121 -0.000000313 -0.000001445 12 6 0.000000123 -0.000001089 0.000001278 13 6 -0.000000111 0.000000416 0.000000145 14 6 -0.000000127 0.000001011 -0.000002513 15 6 0.000000239 -0.000000878 -0.000001572 16 6 0.000000345 -0.000000634 -0.000000046 17 6 -0.000000325 0.000001847 0.000000573 18 6 0.000000194 -0.000001098 -0.000001445 19 6 -0.000000031 -0.000000390 -0.000000036 20 6 -0.000000316 0.000002210 0.000000517 21 6 0.000000357 -0.000001940 0.000003853 22 6 0.000000502 -0.000002589 -0.000001787 23 6 -0.000000209 0.000001081 0.000000165 24 6 0.000000120 -0.000000495 -0.000001318 25 6 0.000000094 0.000000007 0.000004582 26 6 0.000000383 -0.000001280 -0.000001573 27 6 -0.000000147 0.000001039 -0.000000914 28 6 0.000000167 -0.000000607 -0.000001556 29 6 -0.000000154 0.000001709 -0.000000647 30 6 -0.000000136 0.000000823 -0.000000856 31 6 -0.000000311 0.000001495 -0.000000759 32 1 0.000000251 -0.000001237 -0.000001828 33 1 0.000000165 -0.000001325 0.000001316 34 1 0.000000385 -0.000002243 0.000000938 35 1 -0.000000290 0.000001848 -0.000002210 36 1 -0.000000206 0.000001427 -0.000002534 37 1 -0.000000017 0.000000628 -0.000003696 38 1 -0.000000229 0.000001370 0.000001654 39 1 -0.000000558 0.000002679 0.000000762 40 1 0.000000209 -0.000001244 -0.000000287 41 1 -0.000000617 0.000003291 0.000000826 42 1 0.000000342 -0.000002665 0.000003420 43 1 0.000000691 -0.000003497 -0.000002016 44 1 -0.000000378 0.000001185 0.000005650 45 1 0.000000464 -0.000002451 -0.000001942 46 1 -0.000000324 0.000001657 -0.000000674 47 1 0.000000232 -0.000001295 -0.000001621 48 1 -0.000000517 0.000002822 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000053 Search for a local minimum. Step number 145 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 145 DE= -5.00D-12 DEPred=-4.39D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-3.15685615D-12. 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=T Rises=F RFO-DIIS coefs: 0.24183 0.75817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.364969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717532 2.571041 2 9 0 -3.569024 -1.119692 1.742120 3 9 0 -7.011743 -1.113252 -1.426512 4 8 0 -0.871374 0.273063 -1.265550 5 7 0 -2.120333 2.042583 0.712811 6 7 0 1.547397 -1.021879 0.237519 7 7 0 -1.811952 2.737051 -0.404608 8 7 0 -3.473018 3.764849 0.721295 9 7 0 8.646052 0.961561 -1.665547 10 6 0 -1.558781 -0.215588 -0.141353 11 6 0 -0.888444 -1.567464 0.263003 12 6 0 -1.430078 0.804265 1.015049 13 6 0 -3.037042 -0.461442 -0.474262 14 6 0 -0.806241 -2.524840 -0.929110 15 6 0 0.476069 -1.387608 0.873750 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518169 -0.259381 -1.770198 18 6 0 2.649625 -0.972637 1.061990 19 6 0 -5.304878 -1.123491 0.181523 20 6 0 -4.850655 -0.472860 -2.110421 21 6 0 -3.111917 2.667149 1.367496 22 6 0 2.402369 -1.318551 2.368230 23 6 0 -5.723342 -0.901801 -1.122335 24 6 0 3.944636 -0.566127 0.496868 25 6 0 -2.653396 3.757816 -0.355673 26 6 0 5.123532 -0.588507 1.258125 27 6 0 4.012531 -0.142290 -0.838899 28 6 0 6.332672 -0.196626 0.707975 29 6 0 5.216834 0.251313 -1.400572 30 6 0 6.386793 0.227272 -0.628474 31 6 0 7.632064 0.631925 -1.200413 32 1 0 -1.531291 -2.011216 1.029351 33 1 0 -0.370855 1.027314 1.166613 34 1 0 -1.849760 0.411558 1.941049 35 1 0 -0.150372 -2.115439 -1.698751 36 1 0 -1.797038 -2.689000 -1.360396 37 1 0 -0.407149 -3.490121 -0.606767 38 1 0 -1.063170 1.229311 -1.327843 39 1 0 -2.812912 0.067713 -2.525796 40 1 0 -5.990692 -1.460193 0.949701 41 1 0 -5.210847 -0.312632 -3.120349 42 1 0 -3.526581 2.297235 2.294918 43 1 0 3.085496 -1.356971 3.204661 44 1 0 -2.666590 4.519251 -1.123501 45 1 0 5.103914 -0.920246 2.290933 46 1 0 3.102736 -0.125514 -1.428266 47 1 0 7.237939 -0.218807 1.305223 48 1 0 5.258002 0.578711 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081993 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719876 3.128345 4.803027 7 N 5.937858 4.750812 6.550339 2.774373 1.351300 8 N 7.162863 4.990997 6.397775 4.786301 2.189985 9 N 9.353280 12.851143 15.796472 9.550676 11.078819 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678390 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091806 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400754 5.653846 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007420 10.152227 5.143440 5.873028 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636241 11.137369 5.196567 6.605744 25 C 7.079823 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722209 12.439756 6.561260 7.726161 27 C 4.975673 8.068268 11.082540 4.920069 6.692794 28 C 6.079266 9.998255 13.545098 7.484229 8.744563 29 C 6.293514 9.431196 12.304503 6.089743 7.842770 30 C 6.767551 10.322419 13.489057 7.286217 8.801454 31 C 8.192395 11.712858 14.749165 8.511256 10.037910 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951594 6.939518 2.532281 5.194759 36 H 4.783736 3.902341 5.447981 3.104781 5.175962 37 H 3.818123 4.597136 7.066977 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871825 3.461616 6.134071 4.881018 2.132005 43 H 2.447239 6.817475 11.111319 6.188426 6.698278 44 H 8.013480 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692573 12.674613 7.055255 7.966088 46 H 4.905846 7.453329 10.162594 3.997360 6.046924 47 H 6.778647 10.853245 14.536707 8.521254 9.645833 48 H 7.116989 9.911681 12.426767 6.247245 8.153865 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612266 10.682330 12.665989 0.000000 10 C 3.231407 2.975143 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427786 1.547233 13 C 4.673094 3.425792 4.413725 11.829572 1.535099 14 C 3.026471 5.382755 7.028210 10.101642 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522449 4.315647 4.695324 12.928535 2.577940 17 C 5.502027 3.708721 4.733287 12.225789 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853257 5.239071 5.248137 14.226298 3.868046 20 C 6.837347 4.737830 5.279647 13.580006 3.844457 21 C 6.049379 2.198897 1.323978 12.262064 3.605417 22 C 2.314934 6.472793 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499141 14.499885 4.333218 24 C 2.453921 6.697907 8.592399 5.395662 5.551379 25 C 6.390933 1.323776 1.353400 11.713766 4.126991 26 C 3.744087 7.869241 9.650936 4.833085 6.837463 27 C 2.830060 6.511822 8.586815 4.834392 5.615288 28 C 4.878650 8.728071 10.575681 3.510943 7.937049 29 C 4.215344 7.521614 9.610451 3.512008 6.907430 30 C 5.072482 8.577210 10.561828 2.592093 7.972801 31 C 6.467294 9.708466 11.697480 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956704 2.732892 4.161229 9.451458 2.160266 34 H 4.061703 3.303249 3.920119 11.111800 2.194169 35 H 2.797756 5.289831 7.174565 9.319126 2.831702 36 H 4.064219 5.509608 6.985307 11.066971 2.767779 37 H 3.259645 6.386862 7.987359 10.143910 3.502204 38 H 3.785932 1.919979 4.054046 9.718782 1.934199 39 H 5.275928 3.553410 4.964691 11.525920 2.708999 40 H 7.584333 6.075596 5.804474 15.064484 4.730885 41 H 7.579721 5.313031 5.865503 13.991200 4.713961 42 H 6.402708 3.228132 2.152452 12.870210 4.015213 43 H 3.358863 7.332997 8.684138 7.746890 5.836769 44 H 7.093249 2.103200 2.150051 11.871261 4.960903 45 H 4.107998 8.274719 9.898365 5.633975 7.127697 46 H 2.448956 5.778954 7.937006 5.653882 4.836734 47 H 5.845270 9.672702 11.442687 3.493067 8.914868 48 H 4.844357 7.665595 9.815214 3.495148 7.235740 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436772 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181648 6.530931 24 C 4.941258 5.570820 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704379 8.343397 6.610263 4.731301 27 C 5.221577 5.827099 7.066209 5.376360 4.121959 28 C 7.363540 7.833031 9.447717 7.685357 5.978772 29 C 6.584060 7.093829 8.336218 6.648814 5.507581 30 C 7.546184 8.008593 9.450227 7.707415 6.308817 31 C 8.920648 9.330616 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623078 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877126 8.609993 6.919056 4.862487 46 H 4.568274 5.232655 6.222527 4.613677 3.713696 47 H 8.303204 8.733006 10.430757 8.661343 6.875693 48 H 7.046914 7.528454 8.586645 6.976527 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309842 6.821784 4.537021 4.997876 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345870 7.246308 5.580869 5.079932 26 C 9.131708 9.162863 2.511223 10.497476 10.528289 27 C 8.122976 7.588971 2.482009 9.424337 8.960028 28 C 10.328029 10.157970 3.780523 11.686266 11.536310 29 C 9.444109 8.757723 3.762024 10.728445 10.118430 30 C 10.474150 9.982417 4.273626 11.797281 11.356346 31 C 11.819737 11.200303 5.702437 13.128432 12.564511 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624093 5.471833 5.749616 34 H 2.893107 4.123966 4.788863 4.170149 5.118786 35 H 4.556733 3.846052 4.094835 5.575690 4.996018 36 H 3.357623 3.005541 5.346650 4.139236 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706028 4.802242 7.096316 4.396607 5.369694 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896807 7.949802 6.364290 5.537627 45 H 9.253820 9.553526 2.745284 10.622329 10.893370 46 H 7.362240 6.631080 2.669138 8.618315 7.990144 47 H 11.258338 11.187213 4.656184 12.625507 12.564444 48 H 9.784753 8.841057 4.629541 11.014227 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810699 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934566 0.000000 26 C 8.856290 3.028205 11.109429 1.403498 9.054030 27 C 7.969874 3.776492 9.769566 1.403040 7.738147 28 C 9.891231 4.411627 12.214532 2.425657 9.875140 29 C 9.103107 4.958785 11.004296 2.426308 8.679164 30 C 10.008117 5.219717 12.172678 2.803570 9.708974 31 C 11.232517 6.624899 13.443411 4.232401 10.783110 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825929 6.132690 4.648772 3.870787 34 H 2.647583 4.610462 5.110173 6.051162 4.137416 35 H 6.406697 4.867427 5.732640 4.897980 6.524118 36 H 6.152937 5.780640 4.320487 6.397097 6.580597 37 H 7.008956 4.632462 5.935244 5.357778 7.592185 38 H 3.678260 5.671201 5.128457 5.624171 3.141221 39 H 4.690863 7.285079 3.373465 7.429853 4.283893 40 H 5.049440 8.513269 2.162547 9.985748 6.330021 41 H 5.781466 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944907 5.170804 8.200666 3.149823 43 H 7.614240 1.080627 9.824749 2.948847 8.471830 44 H 3.135867 8.483305 6.223467 8.496763 1.081442 45 H 9.012326 2.731843 11.352542 2.165178 9.437407 46 H 7.364588 4.040697 8.865431 2.146876 7.025934 47 H 10.744866 5.071702 13.204330 3.408799 10.789375 48 H 9.427031 5.900525 11.158066 3.409678 8.775910 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727786 4.960255 6.829763 6.197974 7.037628 34 H 7.077663 6.511629 8.297142 7.818494 8.630019 35 H 6.236080 4.686409 7.176631 5.873442 7.026259 36 H 7.691750 6.364652 8.751130 7.605357 8.718684 37 H 6.518099 5.549363 7.615828 6.801296 7.744490 38 H 6.947444 5.280445 7.802329 6.356117 7.549514 39 H 8.816792 7.033946 9.704064 8.110281 9.394672 40 H 11.152619 10.246972 12.390332 11.578500 12.591279 41 H 11.227044 9.502881 12.162334 10.583582 11.874603 42 H 9.177521 8.521168 10.292843 9.710291 10.540681 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614953 8.149947 10.323785 8.968859 10.031445 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354990 3.255475 0.000000 34 H 9.991113 2.608150 1.779345 0.000000 35 H 8.268172 3.059467 4.258617 4.745711 0.000000 36 H 9.998106 2.498180 4.714951 4.529434 1.776223 37 H 9.053873 2.475427 4.853186 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486850 39 H 10.543837 4.313185 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446160 41 H 13.019936 5.800373 6.602956 6.118750 5.556929 42 H 11.811264 4.913817 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392695 5.923644 44 H 11.008157 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841619 5.918630 7.088702 6.704744 46 H 4.597874 5.574043 4.486451 6.013979 3.823045 47 H 2.675311 8.954789 7.711406 9.131699 8.198062 48 H 2.675982 8.049684 6.697021 8.348040 6.086841 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.942999 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359047 4.690386 43 H 6.815657 5.592483 6.666624 8.346201 9.352683 44 H 7.264373 8.337993 3.665572 4.669478 7.148535 45 H 8.005238 6.735929 7.466530 9.319500 11.188419 46 H 5.530267 4.930997 4.381827 6.019701 9.493498 47 H 9.738491 8.532559 8.828279 10.760037 13.291505 48 H 7.848839 7.210292 6.450132 8.087594 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814442 4.166836 9.292441 0.000000 45 H 11.663853 9.210735 2.258238 10.081033 0.000000 46 H 8.486096 7.979953 4.793829 7.412951 4.297529 47 H 13.212372 11.098868 4.705961 11.244892 2.453101 48 H 10.529117 10.123509 6.345217 8.946763 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686594925 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2401 719. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 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 0.000000563 -0.000002855 -0.000001980 2 9 0.000000398 -0.000002051 -0.000000406 3 9 -0.000000256 0.000001374 0.000000273 4 8 -0.000000257 0.000001347 0.000000569 5 7 -0.000000012 -0.000000847 0.000002872 6 7 0.000000099 -0.000000241 -0.000001375 7 7 -0.000000074 0.000000353 0.000003447 8 7 0.000000071 -0.000001004 0.000005033 9 7 -0.000000331 0.000002062 -0.000000589 10 6 -0.000000031 0.000000073 0.000000173 11 6 0.000000089 -0.000000324 -0.000001465 12 6 0.000000185 -0.000001198 0.000001264 13 6 -0.000000087 0.000000415 0.000000238 14 6 -0.000000114 0.000000979 -0.000002545 15 6 0.000000192 -0.000001000 -0.000001488 16 6 0.000000050 -0.000000648 -0.000000166 17 6 -0.000000310 0.000001850 0.000000548 18 6 0.000000251 -0.000001118 -0.000001520 19 6 0.000000122 -0.000000354 -0.000000078 20 6 -0.000000455 0.000002182 0.000000536 21 6 0.000000218 -0.000001606 0.000003681 22 6 0.000000512 -0.000002596 -0.000001832 23 6 -0.000000190 0.000001057 0.000000309 24 6 0.000000129 -0.000000463 -0.000001341 25 6 -0.000000218 0.000000365 0.000004787 26 6 0.000000242 -0.000001284 -0.000001585 27 6 -0.000000156 0.000001004 -0.000000857 28 6 0.000000154 -0.000000629 -0.000001403 29 6 -0.000000272 0.000001658 -0.000000665 30 6 -0.000000081 0.000000867 -0.000000980 31 6 -0.000000356 0.000001477 -0.000000698 32 1 0.000000269 -0.000001205 -0.000001825 33 1 0.000000219 -0.000001324 0.000001314 34 1 0.000000387 -0.000002224 0.000000920 35 1 -0.000000286 0.000001856 -0.000002213 36 1 -0.000000197 0.000001438 -0.000002521 37 1 -0.000000029 0.000000642 -0.000003689 38 1 -0.000000300 0.000001433 0.000001679 39 1 -0.000000503 0.000002708 0.000000726 40 1 0.000000237 -0.000001232 -0.000000328 41 1 -0.000000619 0.000003303 0.000000789 42 1 0.000000423 -0.000002644 0.000003310 43 1 0.000000687 -0.000003497 -0.000002025 44 1 -0.000000338 0.000001147 0.000005642 45 1 0.000000488 -0.000002417 -0.000001950 46 1 -0.000000278 0.000001635 -0.000000670 47 1 0.000000270 -0.000001270 -0.000001597 48 1 -0.000000503 0.000002805 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000019 Search for a local minimum. Step number 146 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 146 DE= 7.73D-12 DEPred=-1.36D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.00903276D-13. 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=T Rises=F RFO-DIIS coefs: 0.62578 0.37422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 0.00000 -0.00000 0.00000 -0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 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0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 -0.00000 0.00000 -0.00000 1.40175 D8 3.11272 0.00000 -0.00000 0.00000 0.00000 3.11273 D9 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98393 -0.00000 -0.00000 0.00000 0.00000 -0.98393 D11 1.10237 0.00000 -0.00000 0.00000 0.00000 1.10237 D12 -3.12191 -0.00000 -0.00000 0.00000 0.00000 -3.12191 D13 2.12291 0.00000 -0.00000 0.00000 0.00000 2.12292 D14 -2.07397 0.00000 -0.00000 0.00000 0.00000 -2.07396 D15 -0.01506 0.00000 -0.00000 0.00000 0.00000 -0.01506 D16 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D17 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 -0.00000 -0.00000 -3.11399 D19 0.03452 -0.00000 0.00000 -0.00000 -0.00000 0.03452 D20 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D21 -3.11951 -0.00000 -0.00000 -0.00000 -0.00000 -3.11951 D22 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D23 -3.13452 0.00000 -0.00000 0.00000 0.00000 -3.13452 D24 0.00565 0.00000 -0.00000 0.00000 0.00000 0.00565 D25 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D26 0.00714 -0.00000 -0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 -0.00000 -0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 0.00000 0.00000 1.25047 D32 -2.98445 -0.00000 -0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 -0.00000 0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 0.00000 0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 0.00000 0.00000 1.22853 D36 1.17730 0.00000 -0.00000 0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 0.00000 0.00000 -2.93653 D38 -0.88826 -0.00000 -0.00000 0.00000 0.00000 -0.88826 D39 1.15919 0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 0.00000 0.00000 -0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 0.00000 0.00000 -0.00000 -0.00000 1.13126 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 0.00000 0.00000 -0.00000 0.00000 0.05106 D50 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00893 -0.00000 0.00000 -0.00000 -0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02029 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 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0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 -0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D103 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00000 -0.00000 -0.00000 -3.13158 D105 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13808 D106 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.373110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717544 2.571037 2 9 0 -3.569022 -1.119692 1.742120 3 9 0 -7.011746 -1.113246 -1.426506 4 8 0 -0.871375 0.273060 -1.265553 5 7 0 -2.120328 2.042581 0.712810 6 7 0 1.547396 -1.021881 0.237518 7 7 0 -1.811949 2.737049 -0.404611 8 7 0 -3.473009 3.764852 0.721297 9 7 0 8.646049 0.961571 -1.665541 10 6 0 -1.558781 -0.215590 -0.141355 11 6 0 -0.888445 -1.567466 0.263000 12 6 0 -1.430074 0.804263 1.015047 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806242 -2.524842 -0.929114 15 6 0 0.476068 -1.387613 0.873747 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518172 -0.259380 -1.770197 18 6 0 2.649624 -0.972640 1.061989 19 6 0 -5.304879 -1.123488 0.181527 20 6 0 -4.850658 -0.472857 -2.110418 21 6 0 -3.111909 2.667150 1.367498 22 6 0 2.402368 -1.318561 2.368227 23 6 0 -5.723344 -0.901797 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653390 3.757816 -0.355673 26 6 0 5.123527 -0.588494 1.258130 27 6 0 4.012532 -0.142300 -0.838902 28 6 0 6.332668 -0.196611 0.707981 29 6 0 5.216834 0.251305 -1.400573 30 6 0 6.386791 0.227277 -0.628471 31 6 0 7.632062 0.631932 -1.200408 32 1 0 -1.531293 -2.011219 1.029347 33 1 0 -0.370851 1.027311 1.166609 34 1 0 -1.849756 0.411556 1.941047 35 1 0 -0.150373 -2.115441 -1.698754 36 1 0 -1.797040 -2.689000 -1.360401 37 1 0 -0.407152 -3.490124 -0.606771 38 1 0 -1.063170 1.229308 -1.327847 39 1 0 -2.812915 0.067713 -2.525797 40 1 0 -5.990692 -1.460188 0.949705 41 1 0 -5.210852 -0.312629 -3.120345 42 1 0 -3.526571 2.297238 2.294921 43 1 0 3.085495 -1.356985 3.204658 44 1 0 -2.666586 4.519250 -1.123501 45 1 0 5.103908 -0.920224 2.290941 46 1 0 3.102739 -0.125533 -1.428272 47 1 0 7.237933 -0.218782 1.305232 48 1 0 5.258004 0.578696 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719876 3.128346 4.803023 7 N 5.937862 4.750811 6.550338 2.774373 1.351300 8 N 7.162865 4.990998 6.397778 4.786302 2.189984 9 N 9.353280 12.851139 15.796473 9.550675 11.078809 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091808 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977697 4.400756 5.653842 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107912 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143443 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137370 5.196568 6.605738 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722203 12.439755 6.561258 7.726149 27 C 4.975674 8.068267 11.082542 4.920071 6.692794 28 C 6.079266 9.998249 13.545097 7.484227 8.744550 29 C 6.293515 9.431194 12.304506 6.089745 7.842768 30 C 6.767551 10.322415 13.489058 7.286216 8.801446 31 C 8.192395 11.712854 14.749166 8.511255 10.037901 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939522 2.532281 5.194759 36 H 4.783734 3.902344 5.447984 3.104779 5.175962 37 H 3.818120 4.597136 7.066978 3.848513 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461618 6.134075 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188429 6.698280 44 H 8.013484 6.389354 7.120201 4.612276 3.131186 45 H 4.435788 8.692566 12.674611 7.055252 7.966072 46 H 4.905846 7.453330 10.162597 3.997365 6.046931 47 H 6.778647 10.853238 14.536706 8.521251 9.645816 48 H 7.116989 9.911680 12.426770 6.247248 8.153867 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682322 12.665976 0.000000 10 C 3.231406 2.975143 4.500262 10.384961 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427778 1.547233 13 C 4.673093 3.425791 4.413727 11.829571 1.535099 14 C 3.026473 5.382755 7.028211 10.101644 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502027 3.708720 4.733289 12.225790 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226297 3.868046 20 C 6.837348 4.737829 5.279650 13.580007 3.844457 21 C 6.049374 2.198897 1.323978 12.262052 3.605418 22 C 2.314934 6.472794 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499144 14.499886 4.333218 24 C 2.453921 6.697903 8.592392 5.395662 5.551377 25 C 6.390929 1.323776 1.353400 11.713756 4.126992 26 C 3.744087 7.869230 9.650919 4.833085 6.837460 27 C 2.830059 6.511823 8.586814 4.834392 5.615289 28 C 4.878651 8.728059 10.575664 3.510943 7.937046 29 C 4.215344 7.521613 9.610448 3.512008 6.907429 30 C 5.072482 8.577203 10.561817 2.592093 7.972799 31 C 6.467294 9.708458 11.697467 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956698 2.732892 4.161228 9.451449 2.160266 34 H 4.061698 3.303249 3.920119 11.111792 2.194169 35 H 2.797757 5.289830 7.174567 9.319128 2.831703 36 H 4.064220 5.509606 6.985309 11.066973 2.767778 37 H 3.259648 6.386862 7.987360 10.143916 3.502204 38 H 3.785931 1.919978 4.054046 9.718779 1.934198 39 H 5.275930 3.553409 4.964693 11.525922 2.708999 40 H 7.584332 6.075595 5.804476 15.064482 4.730885 41 H 7.579723 5.313030 5.865506 13.991203 4.713961 42 H 6.402702 3.228132 2.152452 12.870196 4.015214 43 H 3.358864 7.333000 8.684138 7.746890 5.836770 44 H 7.093247 2.103200 2.150051 11.871251 4.960903 45 H 4.108000 8.274704 9.898344 5.633974 7.127692 46 H 2.448955 5.778963 7.937014 5.653882 4.836737 47 H 5.845271 9.672687 11.442665 3.493067 8.914864 48 H 4.844356 7.665599 9.815216 3.495148 7.235741 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912661 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570815 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704369 8.343395 6.610269 4.731302 27 C 5.221577 5.827098 7.066210 5.376359 4.121959 28 C 7.363540 7.833020 9.447715 7.685361 5.978773 29 C 6.584060 7.093827 8.336219 6.648814 5.507581 30 C 7.546184 8.008586 9.450226 7.707417 6.308817 31 C 8.920648 9.330608 10.749538 9.013535 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359227 6.877113 8.609989 6.919063 4.862488 46 H 4.568273 5.232659 6.222530 4.613672 3.713695 47 H 8.303205 8.732994 10.430753 8.661349 6.875693 48 H 7.046913 7.528454 8.586647 6.976525 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821779 4.537023 4.997879 22 C 6.661480 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805585 1.470261 9.271655 9.174084 25 C 4.907325 4.345870 7.246305 5.580870 5.079932 26 C 9.131705 9.162862 2.511223 10.497473 10.528289 27 C 8.122976 7.588973 2.482009 9.424338 8.960031 28 C 10.328025 10.157970 3.780524 11.686263 11.536310 29 C 9.444109 8.757725 3.762024 10.728445 10.118433 30 C 10.474148 9.982418 4.273626 11.797280 11.356347 31 C 11.819735 11.200304 5.702437 13.128430 12.564512 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749616 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556736 3.846055 4.094835 5.575694 4.996021 36 H 3.357626 3.005542 5.346651 4.139239 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802245 7.096309 4.396610 5.369698 43 H 7.580032 8.340404 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537627 45 H 9.253815 9.553524 2.745284 10.622325 10.893369 46 H 7.362242 6.631084 2.669138 8.618317 7.990148 47 H 11.258333 11.187211 4.656184 12.625503 12.564444 48 H 9.784754 8.841061 4.629541 11.014228 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810691 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934561 0.000000 26 C 8.856274 3.028205 11.109427 1.403498 9.054017 27 C 7.969873 3.776492 9.769568 1.403040 7.738148 28 C 9.891215 4.411627 12.214531 2.425657 9.875125 29 C 9.103103 4.958786 11.004298 2.426308 8.679163 30 C 10.008106 5.219717 12.172678 2.803570 9.708965 31 C 11.232505 6.624899 13.443411 4.232400 10.783100 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648765 3.870787 34 H 2.647583 4.610460 5.110172 6.051156 4.137416 35 H 6.406698 4.867426 5.732644 4.897981 6.524118 36 H 6.152939 5.780640 4.320490 6.397099 6.580597 37 H 7.008956 4.632462 5.935245 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624170 3.141221 39 H 4.690865 7.285080 3.373465 7.429855 4.283894 40 H 5.049442 8.513266 2.162547 9.985746 6.330021 41 H 5.781469 9.439144 2.145188 9.847408 5.545498 42 H 1.081154 6.944903 5.170808 8.200657 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471833 44 H 3.135868 8.483307 6.223467 8.496759 1.081442 45 H 9.012305 2.731843 11.352540 2.165178 9.437388 46 H 7.364595 4.040697 8.865434 2.146876 7.025944 47 H 10.744846 5.071702 13.204328 3.408799 10.789356 48 H 9.427032 5.900526 11.158069 3.409678 8.775914 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077001 7.520688 8.393764 33 H 5.727774 4.960253 6.829750 6.197970 7.037620 34 H 7.077652 6.511627 8.297131 7.818491 8.630011 35 H 6.236085 4.686407 7.176636 5.873441 7.026261 36 H 7.691754 6.364650 8.751135 7.605356 8.718686 37 H 6.518108 5.549362 7.615837 6.801297 7.744495 38 H 6.947439 5.280448 7.802324 6.356118 7.549511 39 H 8.816792 7.033950 9.704065 8.110284 9.394674 40 H 11.152616 10.246972 12.390329 11.578500 12.591277 41 H 11.227045 9.502884 12.162335 10.583585 11.874606 42 H 9.177504 8.521166 10.292825 9.710286 10.540669 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614941 8.149949 10.323771 8.968859 10.031437 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354981 3.255476 0.000000 34 H 9.991105 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053878 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596617 3.460217 3.486850 39 H 10.543839 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446163 41 H 13.019938 5.800371 6.602956 6.118750 5.556933 42 H 11.811251 4.913819 3.583905 2.548084 6.842507 43 H 6.635637 5.145360 4.667423 5.392694 5.923643 44 H 11.008147 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841621 5.918615 7.088689 6.704751 46 H 4.597874 5.574042 4.486455 6.013981 3.823039 47 H 2.675310 8.954790 7.711391 9.131685 8.198068 48 H 2.675982 8.049683 6.697021 8.348039 6.086838 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359049 4.690389 43 H 6.815657 5.592482 6.666628 8.346203 9.352680 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005246 6.735941 7.466523 9.319499 11.188414 46 H 5.530262 4.930990 4.381835 6.019706 9.493500 47 H 9.738497 8.532570 8.828272 10.760037 13.291501 48 H 7.848836 7.210289 6.450136 8.087599 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609230 0.000000 44 H 5.814442 4.166837 9.292445 0.000000 45 H 11.663853 9.210713 2.258236 10.081015 0.000000 46 H 8.486101 7.979958 4.793830 7.412962 4.297529 47 H 13.212373 11.098846 4.705961 11.244874 2.453101 48 H 10.529122 10.123508 6.345219 8.946768 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687377002 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3382 2498. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 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 0.000000560 -0.000002852 -0.000001935 2 9 0.000000385 -0.000002055 -0.000000403 3 9 -0.000000247 0.000001374 0.000000274 4 8 -0.000000255 0.000001350 0.000000575 5 7 0.000000082 -0.000000885 0.000002844 6 7 0.000000103 -0.000000245 -0.000001331 7 7 -0.000000131 0.000000372 0.000003464 8 7 0.000000069 -0.000000970 0.000004982 9 7 -0.000000381 0.000002043 -0.000000576 10 6 -0.000000020 0.000000095 0.000000163 11 6 0.000000107 -0.000000353 -0.000001470 12 6 0.000000196 -0.000001211 0.000001266 13 6 -0.000000070 0.000000422 0.000000242 14 6 -0.000000123 0.000000992 -0.000002538 15 6 0.000000211 -0.000000974 -0.000001547 16 6 0.000000083 -0.000000646 -0.000000135 17 6 -0.000000350 0.000001849 0.000000505 18 6 0.000000281 -0.000001126 -0.000001527 19 6 0.000000065 -0.000000361 -0.000000108 20 6 -0.000000433 0.000002182 0.000000553 21 6 0.000000176 -0.000001576 0.000003646 22 6 0.000000511 -0.000002575 -0.000001874 23 6 -0.000000183 0.000001059 0.000000301 24 6 0.000000107 -0.000000468 -0.000001333 25 6 -0.000000203 0.000000351 0.000004824 26 6 0.000000205 -0.000001291 -0.000001599 27 6 -0.000000189 0.000000991 -0.000000806 28 6 0.000000138 -0.000000671 -0.000001314 29 6 -0.000000377 0.000001665 -0.000000709 30 6 -0.000000165 0.000000830 -0.000000933 31 6 -0.000000096 0.000001567 -0.000000797 32 1 0.000000260 -0.000001213 -0.000001818 33 1 0.000000226 -0.000001328 0.000001313 34 1 0.000000378 -0.000002225 0.000000933 35 1 -0.000000285 0.000001857 -0.000002215 36 1 -0.000000204 0.000001436 -0.000002522 37 1 -0.000000026 0.000000637 -0.000003690 38 1 -0.000000306 0.000001427 0.000001678 39 1 -0.000000502 0.000002709 0.000000732 40 1 0.000000244 -0.000001233 -0.000000319 41 1 -0.000000616 0.000003299 0.000000802 42 1 0.000000411 -0.000002661 0.000003341 43 1 0.000000678 -0.000003496 -0.000002033 44 1 -0.000000343 0.000001145 0.000005655 45 1 0.000000498 -0.000002432 -0.000001960 46 1 -0.000000274 0.000001650 -0.000000665 47 1 0.000000298 -0.000001283 -0.000001603 48 1 -0.000000492 0.000002827 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000017 Search for a local minimum. Step number 147 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 147 DE= 2.59D-11 DEPred=-2.37D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.04638915D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 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2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 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-0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.962082D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717519 2.571048 2 9 0 -3.569025 -1.119690 1.742121 3 9 0 -7.011741 -1.113261 -1.426515 4 8 0 -0.871373 0.273062 -1.265549 5 7 0 -2.120337 2.042585 0.712806 6 7 0 1.547398 -1.021878 0.237522 7 7 0 -1.811955 2.737051 -0.404614 8 7 0 -3.473024 3.764850 0.721284 9 7 0 8.646053 0.961556 -1.665549 10 6 0 -1.558781 -0.215587 -0.141351 11 6 0 -0.888443 -1.567461 0.263009 12 6 0 -1.430081 0.804269 1.015048 13 6 0 -3.037042 -0.461443 -0.474261 14 6 0 -0.806239 -2.524841 -0.929102 15 6 0 0.476070 -1.387603 0.873755 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518168 -0.259385 -1.770198 18 6 0 2.649626 -0.972633 1.061992 19 6 0 -5.304877 -1.123495 0.181523 20 6 0 -4.850652 -0.472867 -2.110422 21 6 0 -3.111924 2.667151 1.367488 22 6 0 2.402370 -1.318540 2.368234 23 6 0 -5.723340 -0.901808 -1.122336 24 6 0 3.944638 -0.566127 0.496868 25 6 0 -2.653400 3.757816 -0.355683 26 6 0 5.123539 -0.588541 1.258115 27 6 0 4.012526 -0.142259 -0.838889 28 6 0 6.332680 -0.196661 0.707964 29 6 0 5.216829 0.251343 -1.400562 30 6 0 6.386795 0.227270 -0.628475 31 6 0 7.632066 0.631921 -1.200414 32 1 0 -1.531290 -2.011212 1.029357 33 1 0 -0.370858 1.027320 1.166613 34 1 0 -1.849764 0.411563 1.941048 35 1 0 -0.150372 -2.115440 -1.698745 36 1 0 -1.797037 -2.689003 -1.360387 37 1 0 -0.407145 -3.490120 -0.606757 38 1 0 -1.063170 1.229310 -1.327844 39 1 0 -2.812910 0.067708 -2.525797 40 1 0 -5.990691 -1.460195 0.949701 41 1 0 -5.210844 -0.312642 -3.120351 42 1 0 -3.526589 2.297239 2.294910 43 1 0 3.085496 -1.356953 3.204666 44 1 0 -2.666594 4.519249 -1.123512 45 1 0 5.103926 -0.920308 2.290914 46 1 0 3.102726 -0.125457 -1.428247 47 1 0 7.237952 -0.218869 1.305203 48 1 0 5.257992 0.578767 -2.434039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751025 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201765 2.933429 0.000000 6 N 2.562442 5.333964 8.719876 3.128346 4.803031 7 N 5.937856 4.750812 6.550340 2.774373 1.351300 8 N 7.162861 4.990997 6.397775 4.786300 2.189984 9 N 9.353280 12.851145 15.796472 9.550677 11.078825 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094154 6.368325 2.392552 3.840874 12 C 3.678388 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091805 6.383434 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229853 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400755 5.653850 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663983 21 C 5.965186 3.832682 6.107908 4.205307 1.342362 22 C 1.712523 6.007421 10.152228 5.143439 5.873030 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137369 5.196568 6.605749 25 C 7.079821 5.387876 6.623383 4.018330 2.089938 26 C 4.704441 8.722216 12.439758 6.561266 7.726184 27 C 4.975673 8.068265 11.082537 4.920061 6.692780 28 C 6.079266 9.998261 13.545100 7.484235 8.744584 29 C 6.293514 9.431194 12.304501 6.089738 7.842759 30 C 6.767550 10.322421 13.489057 7.286217 8.801460 31 C 8.192395 11.712860 14.749165 8.511257 10.037915 32 H 2.768477 2.335639 6.072311 3.304541 4.108582 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381666 4.951592 6.939514 2.532281 5.194758 36 H 4.783736 3.902338 5.447979 3.104784 5.175962 37 H 3.818124 4.597135 7.066976 3.848513 5.940294 38 H 5.212528 4.606712 6.393972 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937101 2.570669 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871825 3.461615 6.134069 4.881017 2.132005 43 H 2.447239 6.817476 11.111319 6.188424 6.698278 44 H 8.013478 6.389355 7.120202 4.612276 3.131186 45 H 4.435787 8.692583 12.674616 7.055265 7.966124 46 H 4.905845 7.453321 10.162588 3.997343 6.046892 47 H 6.778646 10.853254 14.536711 8.521263 9.645863 48 H 7.116988 9.911675 12.426762 6.247235 8.153842 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953519 2.254588 0.000000 9 N 7.612266 10.682335 12.665997 0.000000 10 C 3.231408 2.975143 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578371 2.428357 3.609010 10.427791 1.547233 13 C 4.673095 3.425792 4.413724 11.829573 1.535099 14 C 3.026469 5.382756 7.028209 10.101641 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928537 2.577940 17 C 5.502026 3.708722 4.733286 12.225789 2.548383 18 C 1.377346 5.984847 7.748979 6.865691 4.442054 19 C 6.853258 5.239072 5.248137 14.226299 3.868046 20 C 6.837346 4.737831 5.279646 13.580005 3.844457 21 C 6.049383 2.198897 1.323978 12.262071 3.605416 22 C 2.314934 6.472792 7.941886 7.775206 4.817182 23 C 7.397788 5.390302 5.499141 14.499885 4.333218 24 C 2.453921 6.697912 8.592406 5.395662 5.551380 25 C 6.390936 1.323776 1.353400 11.713772 4.126991 26 C 3.744085 7.869263 9.650963 4.833086 6.837470 27 C 2.830061 6.511805 8.586798 4.834392 5.615283 28 C 4.878649 8.728091 10.575707 3.510944 7.937056 29 C 4.215345 7.521600 9.610437 3.512008 6.907425 30 C 5.072483 8.577215 10.561835 2.592093 7.972803 31 C 6.467294 9.708471 11.697487 1.163263 9.290401 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956710 2.732891 4.161228 9.451464 2.160266 34 H 4.061707 3.303249 3.920119 11.111805 2.194169 35 H 2.797755 5.289831 7.174564 9.319126 2.831701 36 H 4.064218 5.509609 6.985307 11.066971 2.767779 37 H 3.259641 6.386863 7.987358 10.143907 3.502204 38 H 3.785933 1.919978 4.054046 9.718784 1.934199 39 H 5.275928 3.553410 4.964690 11.525920 2.708999 40 H 7.584333 6.075597 5.804474 15.064485 4.730885 41 H 7.579721 5.313031 5.865502 13.991199 4.713960 42 H 6.402712 3.228132 2.152452 12.870218 4.015212 43 H 3.358864 7.332994 8.684137 7.746888 5.836768 44 H 7.093253 2.103200 2.150051 11.871267 4.960903 45 H 4.107995 8.274754 9.898410 5.633975 7.127707 46 H 2.448960 5.778916 7.936968 5.653883 4.836721 47 H 5.845269 9.672733 11.442727 3.493067 8.914878 48 H 4.844359 7.665567 9.815184 3.495148 7.235732 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072616 0.000000 15 C 1.505741 2.908209 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821704 4.490067 17 C 3.572176 3.639927 1.397055 3.632394 4.921107 18 C 3.675613 4.450123 5.912663 4.279814 2.220806 19 C 4.439441 4.407390 2.451824 4.840971 5.828232 20 C 4.746621 4.806241 2.442609 4.686512 6.173818 21 C 4.908735 2.534391 3.631218 6.127584 5.436773 22 C 3.914510 4.585314 6.196902 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181646 6.530931 24 C 4.941258 5.570825 7.049674 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171908 6.704396 8.343402 6.610253 4.731300 27 C 5.221578 5.827089 7.066204 5.376368 4.121960 28 C 7.363538 7.833046 9.447722 7.685348 5.978772 29 C 6.584061 7.093822 8.336215 6.648821 5.507582 30 C 7.546184 8.008598 9.450228 7.707414 6.308817 31 C 8.920648 9.330621 10.749540 9.013531 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767037 1.089875 2.829397 4.236647 3.128197 35 H 2.166450 4.186530 3.545128 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616219 6.467614 41 H 5.630705 5.713422 3.427732 5.394065 7.032028 42 H 5.101406 2.874431 3.939326 6.406794 5.623079 43 H 4.948723 5.464041 7.198744 5.796344 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359221 6.877154 8.610000 6.919037 4.862485 46 H 4.568277 5.232630 6.222518 4.613697 3.713697 47 H 8.303202 8.733029 10.430764 8.661330 6.875692 48 H 7.046916 7.528438 8.586638 6.976541 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645334 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774560 4.309841 6.821789 4.537020 4.997875 22 C 6.661483 7.300767 1.373701 8.013826 8.566204 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920404 7.805584 1.470261 9.271657 9.174082 25 C 4.907325 4.345869 7.246311 5.580870 5.079932 26 C 9.131714 9.162866 2.511222 10.497480 10.528291 27 C 8.122972 7.588966 2.482009 9.424334 8.960024 28 C 10.328034 10.157973 3.780523 11.686270 11.536313 29 C 9.444106 8.757719 3.762024 10.728442 10.118427 30 C 10.474151 9.982417 4.273626 11.797282 11.356345 31 C 11.819738 11.200303 5.702437 13.128432 12.564511 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624098 5.471833 5.749616 34 H 2.893106 4.123966 4.788867 4.170149 5.118785 35 H 4.556731 3.846049 4.094834 5.575687 4.996014 36 H 3.357620 3.005542 5.346649 4.139233 3.846866 37 H 4.534870 4.633541 4.297244 5.496370 5.577597 38 H 4.024288 2.904979 4.934038 5.079957 4.225501 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706027 4.802240 7.096321 4.396605 5.369692 43 H 7.580035 8.340402 2.220076 8.921450 9.592405 44 H 5.794192 4.896808 7.949804 6.364291 5.537628 45 H 9.253828 9.553531 2.745282 10.622335 10.893374 46 H 7.362232 6.631071 2.669138 8.618308 7.990137 47 H 11.258345 11.187218 4.656184 12.625513 12.564449 48 H 9.784747 8.841050 4.629541 11.014222 10.168351 21 22 23 24 25 21 C 0.000000 22 C 6.877111 0.000000 23 C 5.075055 8.853525 0.000000 24 C 7.810706 2.539040 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934571 0.000000 26 C 8.856316 3.028205 11.109432 1.403498 9.054056 27 C 7.969860 3.776490 9.769562 1.403040 7.738129 28 C 9.891255 4.411627 12.214534 2.425657 9.875164 29 C 9.103095 4.958784 11.004293 2.426308 8.679149 30 C 10.008124 5.219716 12.172678 2.803570 9.708980 31 C 11.232524 6.624898 13.443411 4.232401 10.783116 32 H 4.949728 4.212608 4.840851 5.688374 6.038140 33 H 3.200443 3.825931 6.132690 4.648778 3.870786 34 H 2.647583 4.610465 5.110172 6.051167 4.137416 35 H 6.406696 4.867428 5.732637 4.897978 6.524117 36 H 6.152936 5.780640 4.320485 6.397095 6.580597 37 H 7.008955 4.632462 5.935243 5.357773 7.592185 38 H 3.678260 5.671199 5.128458 5.624172 3.141221 39 H 4.690861 7.285078 3.373465 7.429852 4.283892 40 H 5.049439 8.513270 2.162547 9.985749 6.330022 41 H 5.781464 9.439143 2.145188 9.847405 5.545497 42 H 1.081154 6.944910 5.170802 8.200673 3.149823 43 H 7.614240 1.080628 9.824749 2.948847 8.471828 44 H 3.135867 8.483305 6.223468 8.496768 1.081442 45 H 9.012367 2.731844 11.352546 2.165178 9.437448 46 H 7.364555 4.040695 8.865424 2.146876 7.025894 47 H 10.744902 5.071703 13.204334 3.408799 10.789412 48 H 9.427007 5.900524 11.158061 3.409677 8.775879 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809043 6.141435 8.076999 7.520689 8.393764 33 H 5.727808 4.960243 6.829782 6.197965 7.037634 34 H 7.077680 6.511621 8.297157 7.818488 8.630024 35 H 6.236071 4.686419 7.176623 5.873451 7.026259 36 H 7.691740 6.364660 8.751122 7.605364 8.718684 37 H 6.518080 5.549374 7.615812 6.801305 7.744486 38 H 6.947455 5.280433 7.802340 6.356107 7.549515 39 H 8.816795 7.033941 9.704067 8.110276 9.394672 40 H 11.152624 10.246969 12.390336 11.578497 12.591280 41 H 11.227046 9.502877 12.162335 10.583578 11.874602 42 H 9.177547 8.521156 10.292867 9.710281 10.540689 43 H 2.921153 4.322638 4.257229 5.323281 5.301066 44 H 9.614980 8.149927 10.323810 8.968842 10.031451 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354996 3.255475 0.000000 34 H 9.991118 2.608150 1.779345 0.000000 35 H 8.268172 3.059467 4.258619 4.745711 0.000000 36 H 9.998106 2.498179 4.714952 4.529434 1.776223 37 H 9.053870 2.475427 4.853187 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460216 3.486850 39 H 10.543837 4.313186 4.529720 4.582422 3.541082 40 H 13.949174 4.494021 6.149578 4.651186 6.446157 41 H 13.019935 5.800373 6.602956 6.118749 5.556926 42 H 11.811272 4.913816 3.583906 2.548084 6.842504 43 H 6.635635 5.145361 4.667419 5.392696 5.923646 44 H 11.008162 6.969266 4.765358 5.189587 7.119085 45 H 4.581515 6.841614 5.918663 7.088730 6.704727 46 H 4.597875 5.574046 4.486422 6.013959 3.823068 47 H 2.675311 8.954786 7.711432 9.131721 8.198050 48 H 2.675982 8.049687 6.697004 8.348026 6.086856 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986578 4.819062 0.000000 39 H 3.160639 4.704100 2.417850 0.000000 40 H 4.942996 6.141591 6.058144 4.950946 0.000000 41 H 4.516486 6.284111 4.774295 2.499650 4.300041 42 H 6.419903 7.186384 4.509241 5.359045 4.690384 43 H 6.815658 5.592485 6.666621 8.346200 9.352684 44 H 7.264375 8.337993 3.665572 4.669478 7.148537 45 H 8.005222 6.735899 7.466548 9.319505 11.188425 46 H 5.530285 4.931024 4.381799 6.019691 9.493492 47 H 9.738478 8.532536 8.828295 10.760043 13.291511 48 H 7.848853 7.210310 6.450114 8.087587 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609234 0.000000 44 H 5.814442 4.166836 9.292439 0.000000 45 H 11.663856 9.210777 2.258243 10.081075 0.000000 46 H 8.486089 7.979923 4.793826 7.412908 4.297529 47 H 13.212375 11.098903 4.705962 11.244930 2.453102 48 H 10.529111 10.123486 6.345214 8.946729 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686211802 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 3536 231. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 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 0.000000522 -0.000002809 -0.000002006 2 9 0.000000375 -0.000002057 -0.000000423 3 9 -0.000000211 0.000001374 0.000000307 4 8 -0.000000215 0.000001301 0.000000552 5 7 0.000000206 -0.000001012 0.000002787 6 7 0.000000058 -0.000000130 -0.000001375 7 7 -0.000000196 0.000000426 0.000003457 8 7 0.000000056 -0.000000904 0.000004871 9 7 -0.000000310 0.000002078 -0.000000600 10 6 0.000000010 0.000000096 0.000000193 11 6 0.000000067 -0.000000318 -0.000001436 12 6 0.000000191 -0.000001191 0.000001324 13 6 -0.000000063 0.000000448 0.000000050 14 6 -0.000000092 0.000000939 -0.000002583 15 6 0.000000270 -0.000001088 -0.000001473 16 6 0.000000068 -0.000000681 0.000000036 17 6 -0.000000389 0.000001835 0.000000487 18 6 0.000000089 -0.000001197 -0.000001539 19 6 0.000000122 -0.000000376 0.000000011 20 6 -0.000000399 0.000002187 0.000000595 21 6 0.000000168 -0.000001541 0.000003710 22 6 0.000000545 -0.000002628 -0.000001785 23 6 -0.000000261 0.000001109 0.000000073 24 6 0.000000151 -0.000000458 -0.000001292 25 6 -0.000000211 0.000000345 0.000004901 26 6 0.000000451 -0.000001259 -0.000001544 27 6 -0.000000114 0.000001077 -0.000001075 28 6 0.000000157 -0.000000573 -0.000001546 29 6 -0.000000081 0.000001650 -0.000000568 30 6 -0.000000032 0.000000894 -0.000001013 31 6 -0.000000652 0.000001367 -0.000000562 32 1 0.000000267 -0.000001168 -0.000001824 33 1 0.000000212 -0.000001337 0.000001308 34 1 0.000000385 -0.000002229 0.000000924 35 1 -0.000000280 0.000001865 -0.000002221 36 1 -0.000000194 0.000001449 -0.000002513 37 1 -0.000000043 0.000000652 -0.000003682 38 1 -0.000000335 0.000001422 0.000001697 39 1 -0.000000501 0.000002699 0.000000764 40 1 0.000000204 -0.000001243 -0.000000305 41 1 -0.000000623 0.000003297 0.000000810 42 1 0.000000407 -0.000002665 0.000003380 43 1 0.000000698 -0.000003497 -0.000002024 44 1 -0.000000336 0.000001136 0.000005648 45 1 0.000000471 -0.000002409 -0.000001933 46 1 -0.000000294 0.000001608 -0.000000662 47 1 0.000000214 -0.000001259 -0.000001599 48 1 -0.000000535 0.000002778 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000052 Search for a local minimum. Step number 148 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 148 DE= -1.68D-11 DEPred=-2.96D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.89350530D-12. 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=T Rises=F RFO-DIIS coefs: 0.17867 0.82133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.984449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717533 2.571040 2 9 0 -3.569024 -1.119693 1.742119 3 9 0 -7.011744 -1.113251 -1.426512 4 8 0 -0.871374 0.273064 -1.265550 5 7 0 -2.120333 2.042582 0.712812 6 7 0 1.547397 -1.021879 0.237519 7 7 0 -1.811953 2.737052 -0.404607 8 7 0 -3.473019 3.764849 0.721298 9 7 0 8.646053 0.961559 -1.665547 10 6 0 -1.558781 -0.215588 -0.141353 11 6 0 -0.888444 -1.567463 0.263002 12 6 0 -1.430078 0.804265 1.015049 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806240 -2.524839 -0.929111 15 6 0 0.476069 -1.387609 0.873749 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518170 -0.259380 -1.770198 18 6 0 2.649625 -0.972637 1.061989 19 6 0 -5.304878 -1.123491 0.181523 20 6 0 -4.850655 -0.472859 -2.110421 21 6 0 -3.111918 2.667148 1.367498 22 6 0 2.402368 -1.318551 2.368229 23 6 0 -5.723342 -0.901801 -1.122334 24 6 0 3.944637 -0.566127 0.496868 25 6 0 -2.653397 3.757817 -0.355671 26 6 0 5.123530 -0.588501 1.258127 27 6 0 4.012533 -0.142296 -0.838901 28 6 0 6.332671 -0.196621 0.707977 29 6 0 5.216835 0.251306 -1.400574 30 6 0 6.386794 0.227271 -0.628474 31 6 0 7.632065 0.631923 -1.200413 32 1 0 -1.531291 -2.011216 1.029349 33 1 0 -0.370855 1.027314 1.166613 34 1 0 -1.849760 0.411557 1.941049 35 1 0 -0.150372 -2.115438 -1.698752 36 1 0 -1.797038 -2.688999 -1.360398 37 1 0 -0.407148 -3.490120 -0.606769 38 1 0 -1.063171 1.229312 -1.327843 39 1 0 -2.812912 0.067715 -2.525796 40 1 0 -5.990691 -1.460193 0.949701 41 1 0 -5.210848 -0.312630 -3.120348 42 1 0 -3.526581 2.297233 2.294920 43 1 0 3.085495 -1.356972 3.204661 44 1 0 -2.666592 4.519252 -1.123498 45 1 0 5.103912 -0.920234 2.290937 46 1 0 3.102738 -0.125525 -1.428269 47 1 0 7.237937 -0.218797 1.305226 48 1 0 5.258005 0.578699 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081993 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803027 7 N 5.937857 4.750811 6.550339 2.774373 1.351300 8 N 7.162861 4.990996 6.397775 4.786301 2.189984 9 N 9.353281 12.851143 15.796473 9.550677 11.078821 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678389 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143441 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137370 5.196568 6.605744 25 C 7.079822 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722208 12.439756 6.561259 7.726158 27 C 4.975673 8.068269 11.082541 4.920071 6.692798 28 C 6.079266 9.998254 13.545097 7.484229 8.744561 29 C 6.293515 9.431197 12.304505 6.089745 7.842775 30 C 6.767551 10.322419 13.489057 7.286217 8.801455 31 C 8.192396 11.712858 14.749166 8.511257 10.037911 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951594 6.939518 2.532281 5.194759 36 H 4.783736 3.902341 5.447982 3.104781 5.175962 37 H 3.818123 4.597136 7.066977 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461615 6.134070 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188426 6.698278 44 H 8.013480 6.389354 7.120200 4.612277 3.131186 45 H 4.435787 8.692571 12.674612 7.055254 7.966083 46 H 4.905846 7.453331 10.162595 3.997364 6.046932 47 H 6.778647 10.853244 14.536707 8.521253 9.645829 48 H 7.116989 9.911682 12.426768 6.247248 8.153872 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682333 12.665992 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427787 1.547233 13 C 4.673094 3.425792 4.413724 11.829573 1.535099 14 C 3.026471 5.382756 7.028210 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928536 2.577940 17 C 5.502027 3.708721 4.733287 12.225790 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226298 3.868046 20 C 6.837347 4.737830 5.279647 13.580007 3.844457 21 C 6.049379 2.198897 1.323978 12.262066 3.605417 22 C 2.314934 6.472792 7.941883 7.775207 4.817181 23 C 7.397788 5.390301 5.499141 14.499886 4.333218 24 C 2.453921 6.697908 8.592400 5.395662 5.551379 25 C 6.390934 1.323776 1.353400 11.713769 4.126992 26 C 3.744087 7.869238 9.650932 4.833086 6.837463 27 C 2.830060 6.511827 8.586820 4.834392 5.615290 28 C 4.878650 8.728069 10.575679 3.510944 7.937049 29 C 4.215344 7.521619 9.610457 3.512008 6.907431 30 C 5.072482 8.577212 10.561830 2.592093 7.972802 31 C 6.467294 9.708468 11.697482 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956704 2.732892 4.161229 9.451459 2.160266 34 H 4.061703 3.303249 3.920119 11.111800 2.194169 35 H 2.797755 5.289831 7.174566 9.319125 2.831702 36 H 4.064219 5.509608 6.985307 11.066970 2.767779 37 H 3.259645 6.386863 7.987359 10.143910 3.502204 38 H 3.785932 1.919979 4.054046 9.718784 1.934198 39 H 5.275929 3.553410 4.964691 11.525921 2.708999 40 H 7.584333 6.075596 5.804473 15.064484 4.730885 41 H 7.579722 5.313031 5.865503 13.991201 4.713961 42 H 6.402708 3.228132 2.152452 12.870211 4.015213 43 H 3.358864 7.332997 8.684137 7.746890 5.836768 44 H 7.093250 2.103200 2.150051 11.871265 4.960903 45 H 4.107999 8.274713 9.898359 5.633975 7.127695 46 H 2.448956 5.778963 7.937016 5.653882 4.836737 47 H 5.845271 9.672698 11.442683 3.493067 8.914867 48 H 4.844357 7.665603 9.815223 3.495148 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570820 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704376 8.343396 6.610265 4.731302 27 C 5.221577 5.827102 7.066210 5.376358 4.121959 28 C 7.363540 7.833029 9.447717 7.685358 5.978773 29 C 6.584060 7.093832 8.336220 6.648812 5.507581 30 C 7.546184 8.008594 9.450227 7.707414 6.308817 31 C 8.920648 9.330617 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359226 6.877122 8.609991 6.919058 4.862488 46 H 4.568273 5.232660 6.222530 4.613673 3.713695 47 H 8.303205 8.733003 10.430756 8.661345 6.875693 48 H 7.046913 7.528458 8.586647 6.976524 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309842 6.821784 4.537020 4.997876 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345870 7.246308 5.580869 5.079932 26 C 9.131707 9.162863 2.511223 10.497476 10.528289 27 C 8.122977 7.588972 2.482009 9.424338 8.960029 28 C 10.328028 10.157970 3.780524 11.686265 11.536311 29 C 9.444110 8.757724 3.762024 10.728446 10.118432 30 C 10.474150 9.982418 4.273626 11.797281 11.356346 31 C 11.819738 11.200304 5.702437 13.128432 12.564512 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893107 4.123966 4.788862 4.170149 5.118786 35 H 4.556734 3.846052 4.094835 5.575691 4.996018 36 H 3.357623 3.005541 5.346651 4.139236 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802242 7.096315 4.396606 5.369694 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949802 6.364290 5.537627 45 H 9.253818 9.553525 2.745284 10.622328 10.893369 46 H 7.362242 6.631082 2.669138 8.618316 7.990146 47 H 11.258337 11.187212 4.656184 12.625506 12.564444 48 H 9.784755 8.841059 4.629541 11.014228 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810699 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934567 0.000000 26 C 8.856287 3.028205 11.109428 1.403498 9.054027 27 C 7.969879 3.776492 9.769567 1.403040 7.738153 28 C 9.891228 4.411627 12.214532 2.425657 9.875138 29 C 9.103112 4.958786 11.004297 2.426308 8.679170 30 C 10.008118 5.219717 12.172678 2.803570 9.708976 31 C 11.232518 6.624899 13.443411 4.232401 10.783113 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825929 6.132690 4.648772 3.870787 34 H 2.647583 4.610461 5.110173 6.051161 4.137416 35 H 6.406697 4.867427 5.732641 4.897980 6.524118 36 H 6.152937 5.780640 4.320488 6.397097 6.580597 37 H 7.008955 4.632463 5.935244 5.357778 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141222 39 H 4.690863 7.285079 3.373465 7.429853 4.283893 40 H 5.049439 8.513268 2.162547 9.985748 6.330020 41 H 5.781466 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944906 5.170803 8.200666 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471830 44 H 3.135867 8.483305 6.223466 8.496765 1.081442 45 H 9.012319 2.731843 11.352541 2.165178 9.437400 46 H 7.364596 4.040697 8.865432 2.146876 7.025944 47 H 10.744862 5.071702 13.204329 3.408799 10.789371 48 H 9.427039 5.900526 11.158068 3.409678 8.775919 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520688 8.393764 33 H 5.727783 4.960258 6.829760 6.197977 7.037629 34 H 7.077660 6.511632 8.297140 7.818496 8.630019 35 H 6.236082 4.686406 7.176632 5.873440 7.026259 36 H 7.691751 6.364650 8.751131 7.605355 8.718684 37 H 6.518101 5.549359 7.615830 6.801293 7.744490 38 H 6.947443 5.280449 7.802328 6.356120 7.549515 39 H 8.816792 7.033948 9.704064 8.110282 9.394673 40 H 11.152619 10.246972 12.390332 11.578501 12.591279 41 H 11.227045 9.502882 12.162334 10.583583 11.874604 42 H 9.177518 8.521172 10.292840 9.710295 10.540682 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614951 8.149953 10.323783 8.968866 10.031448 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354991 3.255475 0.000000 34 H 9.991113 2.608150 1.779345 0.000000 35 H 8.268171 3.059467 4.258617 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529434 1.776223 37 H 9.053873 2.475427 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543838 4.313185 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446160 41 H 13.019937 5.800373 6.602956 6.118750 5.556930 42 H 11.811266 4.913816 3.583906 2.548084 6.842505 43 H 6.635637 5.145360 4.667420 5.392694 5.923644 44 H 11.008160 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841620 5.918625 7.088698 6.704747 46 H 4.597874 5.574042 4.486457 6.013983 3.823040 47 H 2.675311 8.954789 7.711402 9.131695 8.198064 48 H 2.675982 8.049683 6.697026 8.348043 6.086837 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.943000 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359047 4.690385 43 H 6.815657 5.592484 6.666625 8.346202 9.352682 44 H 7.264374 8.337994 3.665572 4.669479 7.148535 45 H 8.005241 6.735933 7.466527 9.319499 11.188418 46 H 5.530263 4.930991 4.381834 6.019703 9.493500 47 H 9.738492 8.532562 8.828277 10.760037 13.291504 48 H 7.848836 7.210287 6.450138 8.087597 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814442 4.166836 9.292441 0.000000 45 H 11.663853 9.210728 2.258237 10.081027 0.000000 46 H 8.486098 7.979960 4.793829 7.412962 4.297529 47 H 13.212372 11.098863 4.705961 11.244888 2.453101 48 H 10.529119 10.123515 6.345218 8.946774 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686487818 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2520 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1362 244. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 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 0.000000574 -0.000002853 -0.000001982 2 9 0.000000385 -0.000002046 -0.000000438 3 9 -0.000000264 0.000001371 0.000000273 4 8 -0.000000258 0.000001362 0.000000567 5 7 0.000000070 -0.000000869 0.000002795 6 7 0.000000131 -0.000000237 -0.000001366 7 7 -0.000000145 0.000000345 0.000003542 8 7 0.000000038 -0.000000890 0.000004970 9 7 -0.000000326 0.000002066 -0.000000589 10 6 -0.000000036 0.000000086 0.000000201 11 6 0.000000081 -0.000000326 -0.000001464 12 6 0.000000171 -0.000001157 0.000001285 13 6 -0.000000097 0.000000404 0.000000222 14 6 -0.000000118 0.000000980 -0.000002536 15 6 0.000000145 -0.000001006 -0.000001488 16 6 0.000000099 -0.000000652 -0.000000127 17 6 -0.000000319 0.000001847 0.000000546 18 6 0.000000283 -0.000001126 -0.000001487 19 6 0.000000108 -0.000000359 -0.000000071 20 6 -0.000000435 0.000002187 0.000000537 21 6 0.000000268 -0.000001673 0.000003678 22 6 0.000000516 -0.000002579 -0.000001877 23 6 -0.000000199 0.000001063 0.000000285 24 6 0.000000111 -0.000000469 -0.000001342 25 6 -0.000000185 0.000000315 0.000004782 26 6 0.000000233 -0.000001290 -0.000001607 27 6 -0.000000152 0.000001009 -0.000000828 28 6 0.000000157 -0.000000655 -0.000001366 29 6 -0.000000328 0.000001671 -0.000000687 30 6 -0.000000123 0.000000849 -0.000000941 31 6 -0.000000290 0.000001497 -0.000000733 32 1 0.000000271 -0.000001201 -0.000001831 33 1 0.000000199 -0.000001328 0.000001311 34 1 0.000000392 -0.000002221 0.000000915 35 1 -0.000000280 0.000001858 -0.000002224 36 1 -0.000000199 0.000001438 -0.000002522 37 1 -0.000000027 0.000000637 -0.000003691 38 1 -0.000000291 0.000001422 0.000001670 39 1 -0.000000507 0.000002704 0.000000732 40 1 0.000000231 -0.000001234 -0.000000321 41 1 -0.000000620 0.000003300 0.000000791 42 1 0.000000400 -0.000002660 0.000003358 43 1 0.000000679 -0.000003496 -0.000002034 44 1 -0.000000344 0.000001155 0.000005642 45 1 0.000000495 -0.000002430 -0.000001952 46 1 -0.000000272 0.000001649 -0.000000669 47 1 0.000000275 -0.000001280 -0.000001606 48 1 -0.000000498 0.000002821 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000012 Search for a local minimum. Step number 149 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 149 DE= 1.32D-11 DEPred=-1.98D-11 R=-6.65D-01 Trust test=-6.65D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.69155691D-13. 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: 0.86918 0.13082 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 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2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 -0.00000 0.00000 0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 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0.00565 D25 -3.14070 0.00000 -0.00000 0.00000 0.00000 -3.14070 D26 0.00714 0.00000 0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 0.00000 -0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 -0.00000 0.00000 0.00000 1.25047 D32 -2.98445 0.00000 -0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 0.00000 -0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 -0.00000 0.00000 0.00000 -0.81974 D35 1.22853 0.00000 -0.00000 0.00000 0.00000 1.22853 D36 1.17730 0.00000 -0.00000 0.00000 0.00000 1.17730 D37 -2.93653 -0.00000 -0.00000 0.00000 0.00000 -2.93653 D38 -0.88826 0.00000 -0.00000 0.00000 0.00000 -0.88826 D39 1.15919 -0.00000 -0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 -0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 -0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 -0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 0.00000 -0.00000 -0.00000 -0.00000 1.12530 D44 -0.97468 0.00000 -0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 -0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 -0.00000 -0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 -0.00000 -0.00000 -0.00000 -0.00000 1.13126 D48 -3.09630 -0.00000 -0.00000 0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 -0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 0.00000 -0.00000 0.00000 0.00000 1.12689 D51 -2.00893 0.00000 -0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 -0.00000 -0.00000 0.00000 0.00000 -0.98570 D53 2.16166 -0.00000 -0.00000 0.00000 0.00000 2.16166 D54 1.12716 0.00000 -0.00000 0.00000 0.00000 1.12716 D55 -0.97565 0.00000 -0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 0.00000 -0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 -0.00000 -0.00000 0.00000 0.00000 -1.07144 D58 3.10893 -0.00000 -0.00000 0.00000 0.00000 3.10893 D59 1.02029 -0.00000 -0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 -0.00000 0.00000 0.00000 -3.11789 D61 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0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 -0.00000 0.00000 0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D87 3.13933 -0.00000 -0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 0.00000 0.00000 -0.00000 0.00000 0.00132 D89 -3.05953 0.00000 0.00000 0.00000 0.00001 -3.05952 D90 0.08262 0.00000 0.00000 0.00000 0.00001 0.08263 D91 0.08560 0.00000 0.00001 0.00000 0.00001 0.08561 D92 -3.05543 0.00000 0.00001 0.00000 0.00001 -3.05542 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 -0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 -0.00000 0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.115281D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717539 2.571039 2 9 0 -3.569022 -1.119690 1.742121 3 9 0 -7.011746 -1.113250 -1.426506 4 8 0 -0.871375 0.273060 -1.265554 5 7 0 -2.120329 2.042582 0.712807 6 7 0 1.547396 -1.021880 0.237519 7 7 0 -1.811950 2.737049 -0.404613 8 7 0 -3.473011 3.764851 0.721293 9 7 0 8.646050 0.961569 -1.665541 10 6 0 -1.558781 -0.215590 -0.141355 11 6 0 -0.888445 -1.567465 0.263002 12 6 0 -1.430075 0.804265 1.015046 13 6 0 -3.037043 -0.461442 -0.474261 14 6 0 -0.806242 -2.524843 -0.929111 15 6 0 0.476069 -1.387611 0.873749 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518172 -0.259382 -1.770197 18 6 0 2.649624 -0.972639 1.061989 19 6 0 -5.304878 -1.123489 0.181527 20 6 0 -4.850657 -0.472860 -2.110418 21 6 0 -3.111911 2.667151 1.367495 22 6 0 2.402368 -1.318557 2.368228 23 6 0 -5.723344 -0.901800 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653392 3.757816 -0.355677 26 6 0 5.123530 -0.588508 1.258126 27 6 0 4.012530 -0.142287 -0.838897 28 6 0 6.332671 -0.196625 0.707977 29 6 0 5.216832 0.251318 -1.400569 30 6 0 6.386792 0.227276 -0.628471 31 6 0 7.632063 0.631932 -1.200408 32 1 0 -1.531292 -2.011217 1.029349 33 1 0 -0.370852 1.027313 1.166608 34 1 0 -1.849756 0.411558 1.941046 35 1 0 -0.150372 -2.115442 -1.698752 36 1 0 -1.797040 -2.689001 -1.360398 37 1 0 -0.407151 -3.490124 -0.606768 38 1 0 -1.063171 1.229308 -1.327848 39 1 0 -2.812915 0.067710 -2.525797 40 1 0 -5.990691 -1.460189 0.949706 41 1 0 -5.210852 -0.312633 -3.120346 42 1 0 -3.526573 2.297239 2.294918 43 1 0 3.085495 -1.356978 3.204660 44 1 0 -2.666587 4.519249 -1.123506 45 1 0 5.103913 -0.920249 2.290934 46 1 0 3.102735 -0.125510 -1.428264 47 1 0 7.237938 -0.218807 1.305225 48 1 0 5.258001 0.578719 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081996 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719876 3.128346 4.803024 7 N 5.937861 4.750811 6.550339 2.774373 1.351300 8 N 7.162865 4.990997 6.397777 4.786301 2.189984 9 N 9.353280 12.851140 15.796474 9.550676 11.078811 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024904 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535789 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832683 6.107911 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143443 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137370 5.196568 6.605739 25 C 7.079826 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722206 12.439756 6.561261 7.726157 27 C 4.975673 8.068265 11.082541 4.920069 6.692788 28 C 6.079266 9.998251 13.545098 7.484230 8.744557 29 C 6.293514 9.431193 12.304505 6.089743 7.842763 30 C 6.767551 10.322415 13.489058 7.286217 8.801447 31 C 8.192395 11.712854 14.749166 8.511256 10.037902 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939521 2.532281 5.194759 36 H 4.783735 3.902344 5.447984 3.104779 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461617 6.134074 4.881018 2.132005 43 H 2.447239 6.817472 11.111317 6.188428 6.698279 44 H 8.013484 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692570 12.674612 7.055257 7.966086 46 H 4.905846 7.453326 10.162596 3.997359 6.046917 47 H 6.778647 10.853242 14.536708 8.521255 9.645828 48 H 7.116989 9.911678 12.426769 6.247244 8.153857 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682324 12.665979 0.000000 10 C 3.231406 2.975143 4.500261 10.384961 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427779 1.547233 13 C 4.673094 3.425792 4.413726 11.829572 1.535099 14 C 3.026472 5.382755 7.028211 10.101644 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928534 2.577940 17 C 5.502027 3.708721 4.733288 12.225791 2.548383 18 C 1.377346 5.984844 7.748971 6.865691 4.442053 19 C 6.853257 5.239070 5.248138 14.226297 3.868046 20 C 6.837348 4.737830 5.279649 13.580008 3.844457 21 C 6.049375 2.198897 1.323978 12.262054 3.605417 22 C 2.314934 6.472794 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499143 14.499886 4.333218 24 C 2.453921 6.697904 8.592394 5.395662 5.551378 25 C 6.390931 1.323776 1.353400 11.713758 4.126992 26 C 3.744087 7.869239 9.650930 4.833085 6.837463 27 C 2.830060 6.511816 8.586807 4.834392 5.615287 28 C 4.878650 8.728067 10.575674 3.510943 7.937048 29 C 4.215344 7.521607 9.610442 3.512008 6.907428 30 C 5.072482 8.577205 10.561819 2.592093 7.972800 31 C 6.467294 9.708460 11.697469 1.163263 9.290398 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451450 2.160266 34 H 4.061699 3.303249 3.920119 11.111793 2.194169 35 H 2.797756 5.289830 7.174566 9.319128 2.831703 36 H 4.064220 5.509607 6.985308 11.066973 2.767778 37 H 3.259647 6.386862 7.987359 10.143915 3.502204 38 H 3.785932 1.919978 4.054046 9.718780 1.934199 39 H 5.275930 3.553409 4.964693 11.525923 2.708999 40 H 7.584332 6.075595 5.804475 15.064482 4.730885 41 H 7.579723 5.313030 5.865505 13.991203 4.713961 42 H 6.402703 3.228132 2.152452 12.870198 4.015214 43 H 3.358863 7.332999 8.684138 7.746889 5.836769 44 H 7.093248 2.103200 2.150051 11.871253 4.960903 45 H 4.107998 8.274718 9.898362 5.633975 7.127696 46 H 2.448957 5.778947 7.936998 5.653882 4.836732 47 H 5.845270 9.672699 11.442681 3.493067 8.914867 48 H 4.844357 7.665587 9.815203 3.495148 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840975 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570816 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171910 6.704375 8.343397 6.610264 4.731301 27 C 5.221577 5.827093 7.066208 5.376362 4.121959 28 C 7.363540 7.833026 9.447717 7.685358 5.978772 29 C 6.584060 7.093823 8.336218 6.648817 5.507581 30 C 7.546184 8.008587 9.450226 7.707417 6.308817 31 C 8.920648 9.330609 10.749538 9.013535 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939330 6.406796 5.623076 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877124 8.609992 6.919056 4.862487 46 H 4.568274 5.232648 6.222527 4.613680 3.713696 47 H 8.303204 8.733002 10.430756 8.661344 6.875693 48 H 7.046914 7.528447 8.586645 6.976531 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783564 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309844 6.821780 4.537023 4.997878 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271656 9.174084 25 C 4.907325 4.345870 7.246306 5.580869 5.079932 26 C 9.131707 9.162864 2.511223 10.497475 10.528290 27 C 8.122974 7.588972 2.482009 9.424337 8.960030 28 C 10.328027 10.157971 3.780523 11.686265 11.536312 29 C 9.444107 8.757724 3.762024 10.728444 10.118432 30 C 10.474148 9.982418 4.273626 11.797280 11.356347 31 C 11.819735 11.200305 5.702437 13.128431 12.564513 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624089 5.471833 5.749616 34 H 2.893107 4.123966 4.788859 4.170149 5.118786 35 H 4.556735 3.846054 4.094835 5.575693 4.996021 36 H 3.357625 3.005541 5.346651 4.139239 3.846868 37 H 4.534872 4.633542 4.297249 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706030 4.802244 7.096311 4.396609 5.369697 43 H 7.580032 8.340403 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949801 6.364290 5.537627 45 H 9.253818 9.553526 2.745284 10.622327 10.893371 46 H 7.362239 6.631081 2.669138 8.618315 7.990146 47 H 11.258336 11.187214 4.656184 12.625505 12.564446 48 H 9.784752 8.841059 4.629541 11.014226 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075058 8.853523 0.000000 24 C 7.810693 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934563 0.000000 26 C 8.856284 3.028205 11.109429 1.403498 9.054027 27 C 7.969866 3.776492 9.769567 1.403040 7.738140 28 C 9.891223 4.411627 12.214532 2.425657 9.875135 29 C 9.103098 4.958785 11.004297 2.426308 8.679156 30 C 10.008108 5.219717 12.172678 2.803570 9.708967 31 C 11.232507 6.624898 13.443411 4.232400 10.783102 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648767 3.870787 34 H 2.647583 4.610460 5.110173 6.051157 4.137416 35 H 6.406698 4.867427 5.732643 4.897981 6.524118 36 H 6.152938 5.780640 4.320490 6.397098 6.580596 37 H 7.008956 4.632462 5.935245 5.357780 7.592185 38 H 3.678260 5.671203 5.128457 5.624171 3.141221 39 H 4.690864 7.285080 3.373465 7.429855 4.283894 40 H 5.049441 8.513267 2.162546 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847408 5.545497 42 H 1.081154 6.944904 5.170806 8.200659 3.149823 43 H 7.614238 1.080627 9.824748 2.948847 8.471832 44 H 3.135867 8.483307 6.223467 8.496760 1.081442 45 H 9.012321 2.731843 11.352541 2.165178 9.437405 46 H 7.364580 4.040697 8.865432 2.146876 7.025927 47 H 10.744859 5.071702 13.204330 3.408799 10.789371 48 H 9.427021 5.900525 11.158068 3.409678 8.775901 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727782 4.960247 6.829757 6.197966 7.037621 34 H 7.077658 6.511623 8.297136 7.818487 8.630012 35 H 6.236081 4.686411 7.176632 5.873445 7.026261 36 H 7.691751 6.364654 8.751132 7.605359 8.718686 37 H 6.518101 5.549367 7.615831 6.801301 7.744494 38 H 6.947444 5.280443 7.802329 6.356114 7.549512 39 H 8.816794 7.033948 9.704066 8.110283 9.394675 40 H 11.152617 10.246970 12.390330 11.578499 12.591278 41 H 11.227046 9.502883 12.162336 10.583585 11.874606 42 H 9.177514 8.521160 10.292834 9.710281 10.540671 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614951 8.149941 10.323781 8.968852 10.031439 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354982 3.255476 0.000000 34 H 9.991106 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258616 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053878 2.475426 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446163 41 H 13.019939 5.800371 6.602956 6.118750 5.556932 42 H 11.811253 4.913818 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667422 5.392694 5.923644 44 H 11.008149 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841619 5.918627 7.088698 6.704744 46 H 4.597874 5.574043 4.486442 6.013972 3.823048 47 H 2.675311 8.954789 7.711401 9.131693 8.198063 48 H 2.675982 8.049684 6.697012 8.348032 6.086844 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943003 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815657 5.592483 6.666628 8.346203 9.352680 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005239 6.735930 7.466531 9.319502 11.188416 46 H 5.530269 4.931002 4.381824 6.019703 9.493498 47 H 9.738492 8.532562 8.828279 10.760040 13.291503 48 H 7.848842 7.210298 6.450129 8.087597 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663855 9.210729 2.258238 10.081032 0.000000 46 H 8.486099 7.979945 4.793829 7.412944 4.297529 47 H 13.212374 11.098859 4.705961 11.244889 2.453101 48 H 10.529120 10.123498 6.345217 8.946754 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687457073 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1458 481. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2309 1074. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 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 0.000000579 -0.000002839 -0.000001980 2 9 0.000000366 -0.000002042 -0.000000484 3 9 -0.000000292 0.000001368 0.000000252 4 8 -0.000000260 0.000001381 0.000000567 5 7 0.000000057 -0.000000785 0.000002760 6 7 0.000000181 -0.000000217 -0.000001377 7 7 -0.000000196 0.000000243 0.000003693 8 7 -0.000000047 -0.000000830 0.000004988 9 7 -0.000000276 0.000002076 -0.000000624 10 6 -0.000000074 0.000000104 0.000000211 11 6 0.000000094 -0.000000338 -0.000001470 12 6 0.000000138 -0.000001081 0.000001272 13 6 -0.000000142 0.000000368 0.000000283 14 6 -0.000000126 0.000000973 -0.000002535 15 6 0.000000071 -0.000001036 -0.000001457 16 6 0.000000095 -0.000000635 -0.000000173 17 6 -0.000000255 0.000001854 0.000000600 18 6 0.000000405 -0.000001115 -0.000001439 19 6 0.000000162 -0.000000350 -0.000000082 20 6 -0.000000472 0.000002188 0.000000496 21 6 0.000000398 -0.000001847 0.000003635 22 6 0.000000496 -0.000002569 -0.000001936 23 6 -0.000000174 0.000001041 0.000000386 24 6 0.000000086 -0.000000461 -0.000001372 25 6 -0.000000122 0.000000357 0.000004709 26 6 0.000000133 -0.000001284 -0.000001628 27 6 -0.000000149 0.000000971 -0.000000750 28 6 0.000000151 -0.000000652 -0.000001330 29 6 -0.000000371 0.000001644 -0.000000690 30 6 -0.000000071 0.000000868 -0.000001001 31 6 -0.000000350 0.000001482 -0.000000680 32 1 0.000000286 -0.000001206 -0.000001832 33 1 0.000000202 -0.000001348 0.000001313 34 1 0.000000404 -0.000002222 0.000000903 35 1 -0.000000278 0.000001860 -0.000002226 36 1 -0.000000196 0.000001438 -0.000002520 37 1 -0.000000025 0.000000635 -0.000003692 38 1 -0.000000291 0.000001409 0.000001663 39 1 -0.000000502 0.000002714 0.000000713 40 1 0.000000241 -0.000001232 -0.000000335 41 1 -0.000000623 0.000003305 0.000000778 42 1 0.000000387 -0.000002639 0.000003349 43 1 0.000000666 -0.000003496 -0.000002047 44 1 -0.000000355 0.000001179 0.000005641 45 1 0.000000507 -0.000002413 -0.000001954 46 1 -0.000000256 0.000001640 -0.000000676 47 1 0.000000289 -0.000001268 -0.000001595 48 1 -0.000000490 0.000002807 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000034 Search for a local minimum. Step number 150 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 150 Trust test= 0.00D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.29456097D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 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3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.319948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717539 2.571029 2 9 0 -3.569023 -1.119709 1.742111 3 9 0 -7.011743 -1.113243 -1.426520 4 8 0 -0.871376 0.273080 -1.265546 5 7 0 -2.120338 2.042578 0.712834 6 7 0 1.547399 -1.021876 0.237511 7 7 0 -1.811960 2.737060 -0.404578 8 7 0 -3.473030 3.764839 0.721335 9 7 0 8.646063 0.961529 -1.665554 10 6 0 -1.558782 -0.215583 -0.141353 11 6 0 -0.888442 -1.567461 0.262989 12 6 0 -1.430080 0.804260 1.015059 13 6 0 -3.037043 -0.461435 -0.474264 14 6 0 -0.806237 -2.524826 -0.929133 15 6 0 0.476070 -1.387609 0.873738 16 6 0 -3.968786 -0.897421 0.469180 17 6 0 -3.518171 -0.259363 -1.770198 18 6 0 2.649626 -0.972635 1.061984 19 6 0 -5.304877 -1.123495 0.181515 20 6 0 -4.850656 -0.472840 -2.110423 21 6 0 -3.111926 2.667133 1.367525 22 6 0 2.402367 -1.318556 2.368222 23 6 0 -5.723342 -0.901793 -1.122340 24 6 0 3.944639 -0.566127 0.496865 25 6 0 -2.653407 3.757821 -0.355633 26 6 0 5.123516 -0.588411 1.258153 27 6 0 4.012554 -0.142389 -0.838933 28 6 0 6.332659 -0.196539 0.708001 29 6 0 5.216858 0.251205 -1.400607 30 6 0 6.386800 0.227257 -0.628479 31 6 0 7.632074 0.631901 -1.200418 32 1 0 -1.531288 -2.011221 1.029332 33 1 0 -0.370857 1.027309 1.166623 34 1 0 -1.849760 0.411542 1.941055 35 1 0 -0.150368 -2.115417 -1.698770 36 1 0 -1.797034 -2.688982 -1.360422 37 1 0 -0.407145 -3.490109 -0.606799 38 1 0 -1.063176 1.229328 -1.327831 39 1 0 -2.812914 0.067740 -2.525794 40 1 0 -5.990690 -1.460205 0.949690 41 1 0 -5.210850 -0.312603 -3.120349 42 1 0 -3.526588 2.297209 2.294943 43 1 0 3.085493 -1.356988 3.204653 44 1 0 -2.666604 4.519264 -1.123452 45 1 0 5.103883 -0.920062 2.290989 46 1 0 3.102772 -0.125683 -1.428322 47 1 0 7.237911 -0.218645 1.305274 48 1 0 5.258042 0.578525 -2.434116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081984 3.627418 6.201765 2.933431 0.000000 6 N 2.562442 5.333964 8.719878 3.128349 4.803031 7 N 5.937850 4.750811 6.550339 2.774375 1.351300 8 N 7.162852 4.990993 6.397770 4.786301 2.189985 9 N 9.353282 12.851150 15.796478 9.550686 11.078844 10 C 3.865285 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840873 12 C 3.678381 2.967379 6.386947 2.407376 1.449562 13 C 5.018813 2.372476 4.138827 2.419867 2.918841 14 C 3.914427 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259743 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400756 5.653846 19 C 6.535786 2.334237 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663984 21 C 5.965176 3.832678 6.107905 4.205308 1.342362 22 C 1.712523 6.007416 10.152225 5.143439 5.873022 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636243 11.137372 5.196572 6.605750 25 C 7.079814 5.387874 6.623380 4.018333 2.089938 26 C 4.704442 8.722197 12.439752 6.561246 7.726118 27 C 4.975675 8.068286 11.082551 4.920100 6.692863 28 C 6.079267 9.998246 13.545095 7.484220 8.744531 29 C 6.293516 9.431214 12.304515 6.089771 7.842837 30 C 6.767552 10.322424 13.489061 7.286225 8.801472 31 C 8.192397 11.712864 14.749170 8.511266 10.037932 32 H 2.768475 2.335639 6.072311 3.304540 4.108581 33 H 3.280464 3.894758 7.443636 2.595154 2.073012 34 H 3.418376 2.310882 6.349142 3.355398 2.059616 35 H 4.381667 4.951595 6.939520 2.532282 5.194760 36 H 4.783738 3.902342 5.447982 3.104780 5.175961 37 H 3.818129 4.597135 7.066976 3.848513 5.940294 38 H 5.212526 4.606711 6.393968 0.977280 2.437884 39 H 6.469516 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570669 2.609464 5.841141 5.225440 41 H 8.360010 5.195241 2.598711 4.755455 5.458152 42 H 5.871813 3.461611 6.134066 4.881017 2.132005 43 H 2.447238 6.817471 11.111316 6.188426 6.698275 44 H 8.013472 6.389353 7.120198 4.612279 3.131186 45 H 4.435789 8.692550 12.674604 7.055228 7.966002 46 H 4.905848 7.453360 10.162613 3.997419 6.047048 47 H 6.778647 10.853228 14.536700 8.521235 9.645773 48 H 7.116990 9.911707 12.426784 6.247289 8.153970 6 7 8 9 10 6 N 0.000000 7 N 5.082044 0.000000 8 N 6.953520 2.254588 0.000000 9 N 7.612265 10.682360 12.666026 0.000000 10 C 3.231410 2.975144 4.500260 10.384972 0.000000 11 C 2.496325 4.452800 5.943366 10.050963 1.562185 12 C 3.578370 2.428357 3.609010 10.427802 1.547233 13 C 4.673096 3.425793 4.413722 11.829580 1.535099 14 C 3.026470 5.382757 7.028209 10.101631 2.553336 15 C 1.298573 4.886928 6.493562 8.872160 2.558257 16 C 5.522451 4.315646 4.695320 12.928542 2.577940 17 C 5.502029 3.708722 4.733284 12.225797 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442054 19 C 6.853259 5.239071 5.248132 14.226304 3.868046 20 C 6.837349 4.737830 5.279643 13.580012 3.844457 21 C 6.049382 2.198897 1.323978 12.262094 3.605415 22 C 2.314933 6.472788 7.941879 7.775209 4.817179 23 C 7.397790 5.390301 5.499136 14.499891 4.333218 24 C 2.453921 6.697915 8.592408 5.395663 5.551382 25 C 6.390939 1.323776 1.353400 11.713802 4.126992 26 C 3.744090 7.869196 9.650884 4.833086 6.837450 27 C 2.830056 6.511900 8.586899 4.834392 5.615314 28 C 4.878652 8.728038 10.575644 3.510944 7.937040 29 C 4.215341 7.521691 9.610537 3.512008 6.907453 30 C 5.072482 8.577232 10.561854 2.592093 7.972809 31 C 6.467293 9.708492 11.697512 1.163263 9.290408 32 H 3.329280 4.968002 6.101484 10.939750 2.143730 33 H 2.956707 2.732892 4.161230 9.451476 2.160266 34 H 4.061704 3.303249 3.920118 11.111814 2.194169 35 H 2.797754 5.289834 7.174566 9.319114 2.831704 36 H 4.064218 5.509608 6.985305 11.066960 2.767778 37 H 3.259644 6.386864 7.987357 10.143895 3.502204 38 H 3.785937 1.919981 4.054047 9.718801 1.934198 39 H 5.275931 3.553411 4.964689 11.525928 2.708999 40 H 7.584334 6.075596 5.804468 15.064489 4.730885 41 H 7.579724 5.313031 5.865499 13.991206 4.713961 42 H 6.402710 3.228131 2.152452 12.870237 4.015211 43 H 3.358863 7.332995 8.684136 7.746895 5.836767 44 H 7.093256 2.103200 2.150051 11.871301 4.960904 45 H 4.108006 8.274630 9.898261 5.633974 7.127670 46 H 2.448948 5.779095 7.937151 5.653882 4.836782 47 H 5.845273 9.672639 11.442614 3.493068 8.914850 48 H 4.844352 7.665717 9.815350 3.495148 7.235776 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821707 4.490067 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912663 4.279816 2.220806 19 C 4.439442 4.407391 2.451824 4.840974 5.828232 20 C 4.746622 4.806242 2.442609 4.686514 6.173819 21 C 4.908733 2.534391 3.631217 6.127583 5.436771 22 C 3.914509 4.585307 6.196899 4.756340 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941259 5.570824 7.049676 5.332991 3.584387 25 C 5.644150 3.478340 4.238323 6.573629 6.146579 26 C 6.171914 6.704345 8.343387 6.610287 4.731304 27 C 5.221573 5.827151 7.066229 5.376327 4.121957 28 C 7.363543 7.833006 9.447710 7.685373 5.978774 29 C 6.584056 7.093877 8.336238 6.648783 5.507579 30 C 7.546183 8.008605 9.450233 7.707408 6.308817 31 C 8.920647 9.330631 10.749546 9.013523 7.719386 32 H 1.094283 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829399 4.236646 3.128194 35 H 2.166451 4.186530 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616222 6.467614 41 H 5.630706 5.713423 3.427733 5.394068 7.032029 42 H 5.101404 2.874430 3.939324 6.406793 5.623076 43 H 4.948721 5.464038 7.198742 5.796343 3.499026 44 H 6.490940 4.461332 5.036471 7.288205 6.982573 45 H 6.359235 6.877060 8.609973 6.919102 4.862494 46 H 4.568265 5.232748 6.222563 4.613613 3.713691 47 H 8.303209 8.732962 10.430742 8.661372 6.875696 48 H 7.046907 7.528528 8.586674 6.976478 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824348 0.000000 19 C 1.385280 2.783564 8.004505 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774557 4.309839 6.821784 4.537017 4.997873 22 C 6.661479 7.300765 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805588 1.470261 9.271658 9.174086 25 C 4.907323 4.345869 7.246310 5.580867 5.079930 26 C 9.131699 9.162856 2.511223 10.497468 10.528284 27 C 8.122993 7.588989 2.482009 9.424352 8.960043 28 C 10.328022 10.157965 3.780524 11.686260 11.536307 29 C 9.444126 8.757740 3.762024 10.728459 10.118445 30 C 10.474155 9.982423 4.273626 11.797286 11.356351 31 C 11.819743 11.200310 5.702437 13.128437 12.564517 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624092 5.471833 5.749615 34 H 2.893108 4.123967 4.788860 4.170151 5.118787 35 H 4.556735 3.846054 4.094835 5.575692 4.996021 36 H 3.357624 3.005541 5.346651 4.139237 3.846868 37 H 4.534871 4.633541 4.297250 5.496370 5.577597 38 H 4.024286 2.904976 4.934040 5.079954 4.225498 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706023 4.802239 7.096315 4.396601 5.369690 43 H 7.580031 8.340402 2.220076 8.921445 9.592404 44 H 5.794190 4.896807 7.949804 6.364288 5.537626 45 H 9.253801 9.553511 2.745286 10.622314 10.893359 46 H 7.362271 6.631111 2.669138 8.618339 7.990169 47 H 11.258324 11.187202 4.656185 12.625495 12.564436 48 H 9.784779 8.841083 4.629541 11.014248 10.168378 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075052 8.853522 0.000000 24 C 7.810705 2.539041 9.808381 0.000000 25 C 2.090242 7.664844 5.632437 7.934576 0.000000 26 C 8.856242 3.028203 11.109423 1.403498 9.053981 27 C 7.969948 3.776495 9.769579 1.403040 7.738233 28 C 9.891196 4.411627 12.214528 2.425657 9.875103 29 C 9.103181 4.958789 11.004309 2.426308 8.679251 30 C 10.008138 5.219719 12.172682 2.803571 9.709000 31 C 11.232543 6.624901 13.443416 4.232401 10.783142 32 H 4.949726 4.212606 4.840851 5.688374 6.038140 33 H 3.200444 3.825924 6.132690 4.648776 3.870787 34 H 2.647582 4.610454 5.110174 6.051163 4.137416 35 H 6.406697 4.867429 5.732643 4.897978 6.524120 36 H 6.152934 5.780642 4.320488 6.397096 6.580596 37 H 7.008953 4.632466 5.935244 5.357776 7.592185 38 H 3.678260 5.671200 5.128455 5.624178 3.141223 39 H 4.690861 7.285078 3.373465 7.429857 4.283893 40 H 5.049435 8.513266 2.162546 9.985749 6.330018 41 H 5.781463 9.439142 2.145188 9.847409 5.545496 42 H 1.081154 6.944900 5.170799 8.200671 3.149823 43 H 7.614236 1.080627 9.824746 2.948849 8.471829 44 H 3.135867 8.483301 6.223465 8.496774 1.081442 45 H 9.012229 2.731841 11.352531 2.165179 9.437306 46 H 7.364717 4.040701 8.865453 2.146876 7.026085 47 H 10.744799 5.071701 13.204321 3.408799 10.789304 48 H 9.427148 5.900529 11.158086 3.409678 8.776049 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809050 6.141428 8.077004 7.520682 8.393763 33 H 5.727745 4.960316 6.829734 6.198029 7.037642 34 H 7.077629 6.511673 8.297117 7.818536 8.630028 35 H 6.236103 4.686371 7.176648 5.873408 7.026251 36 H 7.691771 6.364621 8.751146 7.605328 8.718677 37 H 6.518136 5.549311 7.615855 6.801248 7.744480 38 H 6.947420 5.280498 7.802312 6.356166 7.549529 39 H 8.816785 7.033965 9.704060 8.110299 9.394679 40 H 11.152612 10.246985 12.390326 11.578513 12.591283 41 H 11.227041 9.502894 12.162332 10.583595 11.874609 42 H 9.177474 8.521237 10.292809 9.710359 10.540701 43 H 2.921149 4.322647 4.257229 5.323291 5.301072 44 H 9.614903 8.150037 10.323747 8.968953 10.031473 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355006 3.255475 0.000000 34 H 9.991125 2.608150 1.779345 0.000000 35 H 8.268162 3.059467 4.258617 4.745711 0.000000 36 H 9.998097 2.498180 4.714950 4.529434 1.776222 37 H 9.053860 2.475426 4.853186 4.878071 1.774293 38 H 8.716680 4.034416 2.596617 3.460217 3.486851 39 H 10.543845 4.313185 4.529719 4.582423 3.541086 40 H 13.949178 4.494021 6.149578 4.651188 6.446162 41 H 13.019942 5.800373 6.602955 6.118751 5.556932 42 H 11.811289 4.913813 3.583907 2.548084 6.842504 43 H 6.635641 5.145358 4.667418 5.392689 5.923644 44 H 11.008192 6.969266 4.765359 5.189588 7.119089 45 H 4.581513 6.841630 5.918550 7.088637 6.704789 46 H 4.597874 5.574032 4.486561 6.014057 3.822970 47 H 2.675311 8.954794 7.711354 9.131655 8.198091 48 H 2.675983 8.049675 6.697106 8.348104 6.086785 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819062 0.000000 39 H 3.160636 4.704100 2.417847 0.000000 40 H 4.943000 6.141591 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774292 2.499650 4.300041 42 H 6.419902 7.186382 4.509241 5.359045 4.690380 43 H 6.815657 5.592485 6.666625 8.346201 9.352679 44 H 7.264373 8.337995 3.665574 4.669479 7.148533 45 H 8.005282 6.736003 7.466482 9.319486 11.188404 46 H 5.530209 4.930901 4.381926 6.019734 9.493521 47 H 9.738518 8.532607 8.828245 10.760027 13.291494 48 H 7.848791 7.210216 6.450210 8.087622 11.922271 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609228 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663845 9.210640 2.258226 10.080930 0.000000 46 H 8.486118 7.980071 4.793837 7.413109 4.297530 47 H 13.212366 11.098803 4.705958 11.244818 2.453099 48 H 10.529137 10.123616 6.345226 8.946915 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739913 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683718516 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3150 586. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 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 0.000000665 -0.000002969 -0.000001926 2 9 0.000000436 -0.000002050 -0.000000335 3 9 -0.000000276 0.000001375 0.000000290 4 8 -0.000000373 0.000001457 0.000000638 5 7 0.000000012 -0.000000736 0.000002593 6 7 -0.000000149 -0.000000511 -0.000001352 7 7 -0.000000033 0.000000528 0.000003339 8 7 0.000000173 -0.000000904 0.000005040 9 7 -0.000000503 0.000002008 -0.000000479 10 6 0.000000045 0.000000054 0.000000079 11 6 0.000000148 -0.000000332 -0.000001464 12 6 0.000000209 -0.000001275 0.000001222 13 6 0.000000000 0.000000486 0.000000170 14 6 -0.000000133 0.000001060 -0.000002485 15 6 0.000000372 -0.000000710 -0.000001698 16 6 0.000000351 -0.000000644 -0.000000043 17 6 -0.000000460 0.000001852 0.000000428 18 6 0.000000058 -0.000001056 -0.000001518 19 6 -0.000000208 -0.000000399 -0.000000133 20 6 -0.000000263 0.000002201 0.000000584 21 6 0.000000012 -0.000001502 0.000003870 22 6 0.000000495 -0.000002587 -0.000001712 23 6 -0.000000201 0.000001086 0.000000120 24 6 0.000000127 -0.000000518 -0.000001296 25 6 -0.000000139 -0.000000015 0.000004779 26 6 0.000000481 -0.000001271 -0.000001551 27 6 -0.000000175 0.000001047 -0.000000944 28 6 0.000000183 -0.000000575 -0.000001678 29 6 -0.000000059 0.000001736 -0.000000637 30 6 -0.000000195 0.000000776 -0.000000747 31 6 -0.000000156 0.000001556 -0.000000855 32 1 0.000000210 -0.000001275 -0.000001806 33 1 0.000000196 -0.000001277 0.000001315 34 1 0.000000339 -0.000002251 0.000000992 35 1 -0.000000300 0.000001841 -0.000002194 36 1 -0.000000223 0.000001417 -0.000002547 37 1 -0.000000011 0.000000627 -0.000003698 38 1 -0.000000220 0.000001411 0.000001669 39 1 -0.000000567 0.000002673 0.000000782 40 1 0.000000221 -0.000001245 -0.000000273 41 1 -0.000000598 0.000003287 0.000000864 42 1 0.000000371 -0.000002716 0.000003405 43 1 0.000000711 -0.000003500 -0.000001982 44 1 -0.000000344 0.000001118 0.000005670 45 1 0.000000439 -0.000002457 -0.000001919 46 1 -0.000000358 0.000001653 -0.000000678 47 1 0.000000209 -0.000001293 -0.000001629 48 1 -0.000000521 0.000002816 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005670 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000064 Search for a local minimum. Step number 151 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 151 DE= -2.73D-12 DEPred=-1.32D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.20797969D-12. 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=T Rises=F RFO-DIIS coefs: 0.36263 0.63737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73927 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 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0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.220057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717532 2.571037 2 9 0 -3.569023 -1.119700 1.742116 3 9 0 -7.011743 -1.113251 -1.426516 4 8 0 -0.871375 0.273071 -1.265548 5 7 0 -2.120336 2.042581 0.712820 6 7 0 1.547398 -1.021878 0.237516 7 7 0 -1.811956 2.737055 -0.404596 8 7 0 -3.473024 3.764846 0.721310 9 7 0 8.646057 0.961545 -1.665550 10 6 0 -1.558782 -0.215585 -0.141352 11 6 0 -0.888443 -1.567462 0.262998 12 6 0 -1.430080 0.804264 1.015053 13 6 0 -3.037043 -0.461439 -0.474262 14 6 0 -0.806239 -2.524834 -0.929118 15 6 0 0.476070 -1.387607 0.873746 16 6 0 -3.968786 -0.897420 0.469183 17 6 0 -3.518170 -0.259373 -1.770198 18 6 0 2.649625 -0.972635 1.061988 19 6 0 -5.304877 -1.123495 0.181520 20 6 0 -4.850655 -0.472853 -2.110422 21 6 0 -3.111922 2.667143 1.367507 22 6 0 2.402368 -1.318551 2.368227 23 6 0 -5.723342 -0.901800 -1.122337 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653401 3.757819 -0.355658 26 6 0 5.123526 -0.588472 1.258135 27 6 0 4.012540 -0.142327 -0.838912 28 6 0 6.332668 -0.196596 0.707984 29 6 0 5.216844 0.251272 -1.400585 30 6 0 6.386797 0.227264 -0.628477 31 6 0 7.632069 0.631913 -1.200415 32 1 0 -1.531290 -2.011217 1.029344 33 1 0 -0.370857 1.027314 1.166618 34 1 0 -1.849762 0.411552 1.941051 35 1 0 -0.150370 -2.115428 -1.698758 36 1 0 -1.797036 -2.688993 -1.360405 37 1 0 -0.407145 -3.490115 -0.606779 38 1 0 -1.063173 1.229319 -1.327838 39 1 0 -2.812913 0.067725 -2.525795 40 1 0 -5.990691 -1.460200 0.949696 41 1 0 -5.210848 -0.312621 -3.120349 42 1 0 -3.526586 2.297225 2.294927 43 1 0 3.085494 -1.356975 3.204659 44 1 0 -2.666597 4.519257 -1.123482 45 1 0 5.103903 -0.920178 2.290954 46 1 0 3.102750 -0.125577 -1.428287 47 1 0 7.237930 -0.218749 1.305241 48 1 0 5.258018 0.578640 -2.434079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803030 7 N 5.937854 4.750812 6.550340 2.774373 1.351299 8 N 7.162858 4.990997 6.397775 4.786301 2.189984 9 N 9.353281 12.851146 15.796475 9.550681 11.078832 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678386 2.967379 6.386947 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305046 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400756 5.653847 19 C 6.535789 2.334237 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107908 4.205307 1.342362 22 C 1.712523 6.007418 10.152227 5.143440 5.873026 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636242 11.137370 5.196570 6.605748 25 C 7.079818 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722205 12.439755 6.561255 7.726147 27 C 4.975674 8.068276 11.082544 4.920081 6.692822 28 C 6.079266 9.998252 13.545097 7.484227 8.744554 29 C 6.293515 9.431203 12.304508 6.089755 7.842798 30 C 6.767551 10.322421 13.489059 7.286221 8.801464 31 C 8.192396 11.712861 14.749168 8.511261 10.037921 32 H 2.768476 2.335638 6.072311 3.304540 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951593 6.939518 2.532281 5.194759 36 H 4.783737 3.902340 5.447981 3.104781 5.175962 37 H 3.818126 4.597135 7.066977 3.848513 5.940294 38 H 5.212528 4.606712 6.393971 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937098 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871820 3.461615 6.134069 4.881017 2.132005 43 H 2.447238 6.817473 11.111318 6.188425 6.698277 44 H 8.013476 6.389355 7.120201 4.612277 3.131186 45 H 4.435788 8.692565 12.674610 7.055246 7.966058 46 H 4.905847 7.453341 10.162601 3.997383 6.046973 47 H 6.778647 10.853240 14.536705 8.521248 9.645814 48 H 7.116989 9.911691 12.426774 6.247263 8.153907 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953519 2.254588 0.000000 9 N 7.612265 10.682345 12.666007 0.000000 10 C 3.231409 2.975144 4.500261 10.384968 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578370 2.428357 3.609010 10.427795 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026470 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928539 2.577940 17 C 5.502028 3.708721 4.733286 12.225793 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442054 19 C 6.853258 5.239072 5.248137 14.226301 3.868046 20 C 6.837348 4.737830 5.279646 13.580009 3.844457 21 C 6.049382 2.198897 1.323978 12.262079 3.605416 22 C 2.314934 6.472790 7.941882 7.775208 4.817181 23 C 7.397789 5.390301 5.499141 14.499888 4.333218 24 C 2.453921 6.697912 8.592404 5.395662 5.551381 25 C 6.390936 1.323776 1.353400 11.713783 4.126992 26 C 3.744088 7.869226 9.650919 4.833085 6.837459 27 C 2.830058 6.511853 8.586849 4.834392 5.615299 28 C 4.878651 8.728061 10.575670 3.510943 7.937047 29 C 4.215343 7.521645 9.610486 3.512008 6.907440 30 C 5.072482 8.577221 10.561841 2.592093 7.972805 31 C 6.467294 9.708479 11.697495 1.163263 9.290404 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956708 2.732892 4.161228 9.451468 2.160266 34 H 4.061705 3.303249 3.920119 11.111808 2.194169 35 H 2.797755 5.289831 7.174565 9.319121 2.831702 36 H 4.064218 5.509608 6.985307 11.066966 2.767779 37 H 3.259643 6.386863 7.987358 10.143902 3.502204 38 H 3.785934 1.919979 4.054046 9.718791 1.934199 39 H 5.275930 3.553409 4.964690 11.525924 2.708999 40 H 7.584333 6.075597 5.804474 15.064486 4.730885 41 H 7.579723 5.313031 5.865502 13.991203 4.713961 42 H 6.402711 3.228131 2.152452 12.870224 4.015212 43 H 3.358863 7.332995 8.684137 7.746891 5.836768 44 H 7.093253 2.103200 2.150051 11.871280 4.960903 45 H 4.108001 8.274687 9.898328 5.633974 7.127687 46 H 2.448954 5.779008 7.937062 5.653882 4.836753 47 H 5.845271 9.672681 11.442663 3.493067 8.914862 48 H 4.844355 7.665643 9.815268 3.495148 7.235755 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104631 1.395820 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450120 5.912663 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570824 7.049675 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704368 8.343394 6.610271 4.731302 27 C 5.221576 5.827121 7.066217 5.376347 4.121959 28 C 7.363541 7.833024 9.447715 7.685362 5.978773 29 C 6.584059 7.093850 8.336227 6.648802 5.507581 30 C 7.546183 8.008600 9.450230 7.707411 6.308817 31 C 8.920648 9.330624 10.749542 9.013528 7.719387 32 H 1.094283 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735584 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092273 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032029 42 H 5.101406 2.874430 3.939327 6.406794 5.623078 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359229 6.877103 8.609986 6.919072 4.862490 46 H 4.568271 5.232691 6.222541 4.613653 3.713694 47 H 8.303206 8.732992 10.430752 8.661353 6.875694 48 H 7.046911 7.528484 8.586657 6.976508 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824348 0.000000 19 C 1.385280 2.783564 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309841 6.821786 4.537021 4.997875 22 C 6.661481 7.300766 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271658 9.174085 25 C 4.907326 4.345869 7.246310 5.580870 5.079931 26 C 9.131705 9.162861 2.511223 10.497474 10.528287 27 C 8.122983 7.588978 2.482009 9.424343 8.960034 28 C 10.328027 10.157969 3.780524 11.686264 11.536310 29 C 9.444116 8.757730 3.762024 10.728451 10.118436 30 C 10.474153 9.982420 4.273626 11.797283 11.356348 31 C 11.819740 11.200307 5.702437 13.128434 12.564514 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624094 5.471833 5.749615 34 H 2.893107 4.123966 4.788863 4.170149 5.118786 35 H 4.556733 3.846052 4.094835 5.575690 4.996018 36 H 3.357622 3.005542 5.346650 4.139235 3.846867 37 H 4.534870 4.633542 4.297247 5.496370 5.577597 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802240 7.096317 4.396606 5.369692 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794192 4.896807 7.949803 6.364291 5.537627 45 H 9.253813 9.553521 2.745284 10.622324 10.893366 46 H 7.362252 6.631092 2.669138 8.618324 7.990154 47 H 11.258333 11.187209 4.656184 12.625503 12.564442 48 H 9.784764 8.841068 4.629541 11.014235 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810704 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632440 7.934571 0.000000 26 C 8.856275 3.028204 11.109427 1.403498 9.054014 27 C 7.969904 3.776493 9.769571 1.403040 7.738181 28 C 9.891221 4.411627 12.214531 2.425657 9.875129 29 C 9.103137 4.958786 11.004302 2.426308 8.679199 30 C 10.008128 5.219718 12.172680 2.803571 9.708987 31 C 11.232530 6.624899 13.443413 4.232401 10.783126 32 H 4.949728 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825928 6.132690 4.648776 3.870786 34 H 2.647582 4.610460 5.110173 6.051165 4.137416 35 H 6.406697 4.867428 5.732640 4.897979 6.524118 36 H 6.152936 5.780641 4.320487 6.397096 6.580597 37 H 7.008955 4.632464 5.935244 5.357775 7.592185 38 H 3.678260 5.671200 5.128457 5.624174 3.141221 39 H 4.690861 7.285078 3.373465 7.429855 4.283892 40 H 5.049439 8.513268 2.162546 9.985748 6.330021 41 H 5.781465 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944905 5.170802 8.200670 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471829 44 H 3.135868 8.483303 6.223467 8.496769 1.081442 45 H 9.012292 2.731842 11.352538 2.165178 9.437371 46 H 7.364638 4.040698 8.865440 2.146876 7.025992 47 H 10.744844 5.071702 13.204327 3.408799 10.789351 48 H 9.427078 5.900527 11.158075 3.409678 8.775965 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141431 8.077002 7.520686 8.393763 33 H 5.727773 4.960280 6.829755 6.197998 7.037637 34 H 7.077653 6.511648 8.297135 7.818512 8.630025 35 H 6.236089 4.686394 7.176637 5.873429 7.026256 36 H 7.691757 6.364640 8.751135 7.605345 8.718681 37 H 6.518111 5.549341 7.615836 6.801276 7.744484 38 H 6.947435 5.280466 7.802324 6.356137 7.549521 39 H 8.816790 7.033954 9.704063 8.110289 9.394676 40 H 11.152617 10.246977 12.390330 11.578505 12.591281 41 H 11.227044 9.502886 12.162334 10.583587 11.874606 42 H 9.177506 8.521196 10.292833 9.710319 10.540692 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614936 8.149982 10.323773 8.968897 10.031459 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354999 3.255475 0.000000 34 H 9.991120 2.608150 1.779345 0.000000 35 H 8.268167 3.059467 4.258617 4.745711 0.000000 36 H 9.998101 2.498180 4.714951 4.529434 1.776223 37 H 9.053866 2.475426 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313186 4.529720 4.582422 3.541085 40 H 13.949175 4.494020 6.149578 4.651186 6.446159 41 H 13.019939 5.800373 6.602955 6.118750 5.556930 42 H 11.811277 4.913816 3.583906 2.548084 6.842505 43 H 6.635638 5.145359 4.667420 5.392694 5.923645 44 H 11.008173 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841623 5.918602 7.088680 6.704761 46 H 4.597874 5.574039 4.486495 6.014010 3.823017 47 H 2.675311 8.954790 7.711389 9.131685 8.198072 48 H 2.675982 8.049681 6.697056 8.348066 6.086819 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942999 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359045 4.690385 43 H 6.815657 5.592484 6.666624 8.346201 9.352681 44 H 7.264374 8.337993 3.665572 4.669478 7.148536 45 H 8.005254 6.735955 7.466512 9.319495 11.188414 46 H 5.530245 4.930959 4.381865 6.019714 9.493507 47 H 9.738500 8.532575 8.828267 10.760035 13.291501 48 H 7.848821 7.210261 6.450163 8.087606 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609231 0.000000 44 H 5.814442 4.166836 9.292440 0.000000 45 H 11.663851 9.210702 2.258234 10.080996 0.000000 46 H 8.486105 7.979999 4.793832 7.413012 4.297529 47 H 13.212370 11.098847 4.705960 11.244867 2.453101 48 H 10.529125 10.123552 6.345221 8.946823 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684865264 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2430 926. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 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 0.000000554 -0.000002860 -0.000001967 2 9 0.000000397 -0.000002051 -0.000000404 3 9 -0.000000226 0.000001377 0.000000288 4 8 -0.000000258 0.000001331 0.000000571 5 7 0.000000012 -0.000000922 0.000002917 6 7 0.000000054 -0.000000248 -0.000001347 7 7 -0.000000045 0.000000435 0.000003313 8 7 0.000000134 -0.000001062 0.000005012 9 7 -0.000000387 0.000002041 -0.000000564 10 6 0.000000007 0.000000076 0.000000149 11 6 0.000000108 -0.000000339 -0.000001469 12 6 0.000000216 -0.000001267 0.000001267 13 6 -0.000000045 0.000000444 0.000000216 14 6 -0.000000110 0.000000991 -0.000002546 15 6 0.000000251 -0.000000974 -0.000001525 16 6 0.000000058 -0.000000667 -0.000000078 17 6 -0.000000377 0.000001849 0.000000474 18 6 0.000000199 -0.000001127 -0.000001559 19 6 0.000000069 -0.000000360 -0.000000098 20 6 -0.000000429 0.000002179 0.000000571 21 6 0.000000092 -0.000001445 0.000003684 22 6 0.000000526 -0.000002595 -0.000001810 23 6 -0.000000203 0.000001068 0.000000250 24 6 0.000000145 -0.000000465 -0.000001312 25 6 -0.000000260 0.000000342 0.000004868 26 6 0.000000262 -0.000001282 -0.000001568 27 6 -0.000000180 0.000001000 -0.000000874 28 6 0.000000141 -0.000000638 -0.000001360 29 6 -0.000000296 0.000001660 -0.000000698 30 6 -0.000000145 0.000000845 -0.000000942 31 6 -0.000000182 0.000001537 -0.000000774 32 1 0.000000250 -0.000001208 -0.000001816 33 1 0.000000230 -0.000001313 0.000001312 34 1 0.000000372 -0.000002226 0.000000937 35 1 -0.000000291 0.000001853 -0.000002206 36 1 -0.000000204 0.000001437 -0.000002523 37 1 -0.000000030 0.000000643 -0.000003687 38 1 -0.000000305 0.000001445 0.000001685 39 1 -0.000000500 0.000002705 0.000000737 40 1 0.000000236 -0.000001234 -0.000000321 41 1 -0.000000613 0.000003299 0.000000804 42 1 0.000000432 -0.000002665 0.000003318 43 1 0.000000689 -0.000003498 -0.000002021 44 1 -0.000000330 0.000001131 0.000005645 45 1 0.000000485 -0.000002418 -0.000001957 46 1 -0.000000284 0.000001635 -0.000000668 47 1 0.000000281 -0.000001270 -0.000001598 48 1 -0.000000500 0.000002810 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000024 Search for a local minimum. Step number 152 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 152 DE= -5.00D-12 DEPred=-2.22D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.06294368D-13. 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=T Rises=F RFO-DIIS coefs: 0.64565 0.35435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 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-0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.830922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717546 2.571031 2 9 0 -3.569021 -1.119700 1.742117 3 9 0 -7.011747 -1.113242 -1.426509 4 8 0 -0.871376 0.273068 -1.265552 5 7 0 -2.120331 2.042579 0.712819 6 7 0 1.547397 -1.021880 0.237514 7 7 0 -1.811953 2.737052 -0.404598 8 7 0 -3.473014 3.764848 0.721315 9 7 0 8.646054 0.961557 -1.665544 10 6 0 -1.558781 -0.215588 -0.141355 11 6 0 -0.888444 -1.567465 0.262994 12 6 0 -1.430076 0.804260 1.015051 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524836 -0.929124 15 6 0 0.476069 -1.387614 0.873742 16 6 0 -3.968786 -0.897418 0.469185 17 6 0 -3.518173 -0.259372 -1.770197 18 6 0 2.649624 -0.972640 1.061986 19 6 0 -5.304878 -1.123490 0.181523 20 6 0 -4.850659 -0.472848 -2.110419 21 6 0 -3.111913 2.667144 1.367510 22 6 0 2.402367 -1.318563 2.368224 23 6 0 -5.723344 -0.901794 -1.122333 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653395 3.757818 -0.355656 26 6 0 5.123520 -0.588452 1.258142 27 6 0 4.012542 -0.142344 -0.838917 28 6 0 6.332662 -0.196573 0.707992 29 6 0 5.216845 0.251258 -1.400589 30 6 0 6.386794 0.227270 -0.628474 31 6 0 7.632066 0.631922 -1.200411 32 1 0 -1.531291 -2.011221 1.029338 33 1 0 -0.370852 1.027308 1.166614 34 1 0 -1.849756 0.411549 1.941049 35 1 0 -0.150371 -2.115431 -1.698763 36 1 0 -1.797038 -2.688992 -1.360412 37 1 0 -0.407150 -3.490119 -0.606786 38 1 0 -1.063172 1.229316 -1.327840 39 1 0 -2.812916 0.067725 -2.525795 40 1 0 -5.990691 -1.460195 0.949701 41 1 0 -5.210853 -0.312615 -3.120345 42 1 0 -3.526574 2.297227 2.294932 43 1 0 3.085493 -1.356992 3.204655 44 1 0 -2.666591 4.519256 -1.123480 45 1 0 5.103894 -0.920142 2.290966 46 1 0 3.102755 -0.125609 -1.428297 47 1 0 7.237920 -0.218710 1.305255 48 1 0 5.258022 0.578613 -2.434086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081993 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803025 7 N 5.937859 4.750811 6.550338 2.774373 1.351300 8 N 7.162861 4.990997 6.397776 4.786302 2.189984 9 N 9.353281 12.851142 15.796476 9.550680 11.078821 10 C 3.865289 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965185 3.832683 6.107910 4.205308 1.342362 22 C 1.712523 6.007415 10.152225 5.143442 5.873026 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636238 11.137371 5.196570 6.605741 25 C 7.079823 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722198 12.439753 6.561252 7.726130 27 C 4.975674 8.068275 11.082547 4.920085 6.692825 28 C 6.079267 9.998245 13.545096 7.484223 8.744536 29 C 6.293515 9.431202 12.304511 6.089758 7.842798 30 C 6.767552 10.322417 13.489060 7.286220 8.801454 31 C 8.192396 11.712856 14.749168 8.511260 10.037911 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939523 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104779 5.175962 37 H 3.818123 4.597136 7.066978 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461617 6.134073 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698278 44 H 8.013481 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692556 12.674607 7.055241 7.966034 46 H 4.905847 7.453344 10.162606 3.997392 6.046986 47 H 6.778647 10.853231 14.536703 8.521243 9.645790 48 H 7.116990 9.911692 12.426778 6.247267 8.153913 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612265 10.682335 12.665992 0.000000 10 C 3.231407 2.975143 4.500262 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427786 1.547233 13 C 4.673095 3.425792 4.413726 11.829575 1.535099 14 C 3.026472 5.382755 7.028211 10.101640 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928536 2.577940 17 C 5.502029 3.708721 4.733288 12.225794 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853257 5.239070 5.248138 14.226300 3.868046 20 C 6.837349 4.737829 5.279648 13.580011 3.844457 21 C 6.049376 2.198897 1.323978 12.262065 3.605417 22 C 2.314934 6.472792 7.941880 7.775208 4.817181 23 C 7.397789 5.390300 5.499142 14.499889 4.333218 24 C 2.453921 6.697906 8.592395 5.395663 5.551379 25 C 6.390932 1.323776 1.353400 11.713771 4.126992 26 C 3.744089 7.869210 9.650896 4.833085 6.837454 27 C 2.830058 6.511858 8.586851 4.834392 5.615300 28 C 4.878652 8.728044 10.575647 3.510943 7.937041 29 C 4.215342 7.521647 9.610486 3.512008 6.907440 30 C 5.072482 8.577213 10.561828 2.592093 7.972803 31 C 6.467294 9.708470 11.697481 1.163263 9.290401 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451457 2.160266 34 H 4.061699 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174567 9.319123 2.831703 36 H 4.064220 5.509607 6.985308 11.066969 2.767778 37 H 3.259647 6.386862 7.987359 10.143909 3.502204 38 H 3.785933 1.919979 4.054047 9.718787 1.934198 39 H 5.275931 3.553409 4.964692 11.525926 2.708999 40 H 7.584332 6.075595 5.804475 15.064484 4.730885 41 H 7.579724 5.313030 5.865504 13.991206 4.713961 42 H 6.402704 3.228132 2.152452 12.870209 4.015214 43 H 3.358864 7.332999 8.684137 7.746892 5.836769 44 H 7.093250 2.103200 2.150051 11.871268 4.960903 45 H 4.108003 8.274665 9.898297 5.633974 7.127680 46 H 2.448952 5.779025 7.937078 5.653882 4.836758 47 H 5.845272 9.672659 11.442632 3.493067 8.914856 48 H 4.844354 7.665652 9.815276 3.495149 7.235757 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631221 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570817 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704354 8.343390 6.610279 4.731303 27 C 5.221575 5.827121 7.066219 5.376344 4.121958 28 C 7.363542 7.833010 9.447712 7.685369 5.978774 29 C 6.584058 7.093848 8.336228 6.648800 5.507580 30 C 7.546184 8.008592 9.450229 7.707414 6.308817 31 C 8.920648 9.330615 10.749541 9.013531 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359231 6.877084 8.609980 6.919084 4.862491 46 H 4.568269 5.232700 6.222546 4.613644 3.713693 47 H 8.303207 8.732974 10.430747 8.661362 6.875695 48 H 7.046910 7.528487 8.586660 6.976503 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309843 6.821779 4.537022 4.997877 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131700 9.162859 2.511223 10.497470 10.528287 27 C 8.122984 7.588982 2.482009 9.424344 8.960038 28 C 10.328022 10.157968 3.780524 11.686261 11.536309 29 C 9.444116 8.757733 3.762024 10.728452 10.118440 30 C 10.474150 9.982421 4.273626 11.797282 11.356350 31 C 11.819738 11.200307 5.702437 13.128433 12.564516 32 H 2.737829 3.854098 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846056 4.094836 5.575694 4.996022 36 H 3.357626 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802243 7.096309 4.396608 5.369696 43 H 7.580030 8.340403 2.220076 8.921445 9.592405 44 H 5.794191 4.896807 7.949800 6.364290 5.537627 45 H 9.253806 9.553518 2.745285 10.622318 10.893364 46 H 7.362256 6.631098 2.669138 8.618328 7.990159 47 H 11.258327 11.187207 4.656185 12.625498 12.564440 48 H 9.784766 8.841073 4.629541 11.014238 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810694 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934564 0.000000 26 C 8.856253 3.028204 11.109425 1.403498 9.053995 27 C 7.969906 3.776494 9.769574 1.403040 7.738186 28 C 9.891199 4.411627 12.214529 2.425657 9.875109 29 C 9.103136 4.958787 11.004304 2.426308 8.679201 30 C 10.008115 5.219718 12.172680 2.803571 9.708976 31 C 11.232517 6.624900 13.443414 4.232401 10.783114 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648767 3.870787 34 H 2.647582 4.610457 5.110172 6.051157 4.137416 35 H 6.406698 4.867427 5.732645 4.897981 6.524118 36 H 6.152938 5.780641 4.320491 6.397098 6.580596 37 H 7.008956 4.632464 5.935245 5.357780 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049441 8.513265 2.162546 9.985746 6.330021 41 H 5.781467 9.439144 2.145188 9.847409 5.545497 42 H 1.081154 6.944901 5.170805 8.200660 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483304 6.223466 8.496763 1.081442 45 H 9.012262 2.731842 11.352535 2.165179 9.437344 46 H 7.364651 4.040699 8.865444 2.146876 7.026010 47 H 10.744816 5.071702 13.204324 3.408799 10.789324 48 H 9.427084 5.900528 11.158078 3.409678 8.775975 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520685 8.393764 33 H 5.727756 4.960281 6.829738 6.197995 7.037627 34 H 7.077638 6.511647 8.297121 7.818510 8.630016 35 H 6.236096 4.686390 7.176643 5.873426 7.026258 36 H 7.691764 6.364637 8.751142 7.605343 8.718683 37 H 6.518124 5.549338 7.615849 6.801275 7.744490 38 H 6.947428 5.280471 7.802316 6.356139 7.549517 39 H 8.816790 7.033958 9.704063 8.110293 9.394677 40 H 11.152612 10.246978 12.390326 11.578506 12.591279 41 H 11.227044 9.502891 12.162334 10.583592 11.874609 42 H 9.177484 8.521196 10.292811 9.710317 10.540678 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614918 8.149988 10.323753 8.968900 10.031449 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255476 0.000000 34 H 9.991111 2.608151 1.779345 0.000000 35 H 8.268170 3.059467 4.258615 4.745711 0.000000 36 H 9.998104 2.498180 4.714950 4.529435 1.776222 37 H 9.053872 2.475426 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541088 40 H 13.949173 4.494020 6.149578 4.651186 6.446164 41 H 13.019942 5.800372 6.602955 6.118750 5.556934 42 H 11.811262 4.913818 3.583905 2.548084 6.842506 43 H 6.635639 5.145359 4.667422 5.392692 5.923644 44 H 11.008162 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918579 7.088660 6.704771 46 H 4.597874 5.574037 4.486505 6.014017 3.823006 47 H 2.675310 8.954792 7.711369 9.131666 8.198081 48 H 2.675982 8.049679 6.697059 8.348068 6.086813 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943004 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666628 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005265 6.735974 7.466501 9.319494 11.188408 46 H 5.530236 4.930947 4.381878 6.019721 9.493510 47 H 9.738509 8.532591 8.828256 10.760033 13.291496 48 H 7.848815 7.210255 6.450170 8.087612 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663850 9.210671 2.258231 10.080969 0.000000 46 H 8.486111 7.980010 4.793834 7.413031 4.297529 47 H 13.212370 11.098817 4.705960 11.244840 2.453100 48 H 10.529131 10.123556 6.345223 8.946835 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685798438 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 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 0.000000564 -0.000002856 -0.000001925 2 9 0.000000378 -0.000002055 -0.000000413 3 9 -0.000000261 0.000001370 0.000000275 4 8 -0.000000271 0.000001365 0.000000594 5 7 0.000000144 -0.000000868 0.000002766 6 7 0.000000069 -0.000000250 -0.000001313 7 7 -0.000000211 0.000000391 0.000003525 8 7 0.000000018 -0.000000886 0.000004971 9 7 -0.000000407 0.000002035 -0.000000564 10 6 -0.000000025 0.000000107 0.000000164 11 6 0.000000110 -0.000000359 -0.000001470 12 6 0.000000196 -0.000001204 0.000001284 13 6 -0.000000072 0.000000423 0.000000204 14 6 -0.000000126 0.000001003 -0.000002529 15 6 0.000000235 -0.000000961 -0.000001581 16 6 0.000000155 -0.000000638 -0.000000116 17 6 -0.000000364 0.000001843 0.000000514 18 6 0.000000261 -0.000001138 -0.000001535 19 6 0.000000025 -0.000000372 -0.000000096 20 6 -0.000000389 0.000002190 0.000000562 21 6 0.000000188 -0.000001625 0.000003666 22 6 0.000000514 -0.000002570 -0.000001864 23 6 -0.000000189 0.000001068 0.000000257 24 6 0.000000105 -0.000000470 -0.000001319 25 6 -0.000000109 0.000000260 0.000004790 26 6 0.000000247 -0.000001289 -0.000001590 27 6 -0.000000189 0.000001000 -0.000000828 28 6 0.000000144 -0.000000666 -0.000001336 29 6 -0.000000359 0.000001675 -0.000000716 30 6 -0.000000215 0.000000808 -0.000000889 31 6 -0.000000039 0.000001586 -0.000000824 32 1 0.000000259 -0.000001211 -0.000001822 33 1 0.000000208 -0.000001328 0.000001314 34 1 0.000000378 -0.000002222 0.000000933 35 1 -0.000000285 0.000001853 -0.000002218 36 1 -0.000000202 0.000001435 -0.000002521 37 1 -0.000000023 0.000000632 -0.000003693 38 1 -0.000000294 0.000001414 0.000001667 39 1 -0.000000513 0.000002701 0.000000745 40 1 0.000000238 -0.000001237 -0.000000307 41 1 -0.000000618 0.000003296 0.000000806 42 1 0.000000399 -0.000002675 0.000003374 43 1 0.000000676 -0.000003496 -0.000002034 44 1 -0.000000352 0.000001163 0.000005650 45 1 0.000000492 -0.000002440 -0.000001961 46 1 -0.000000281 0.000001655 -0.000000662 47 1 0.000000292 -0.000001290 -0.000001606 48 1 -0.000000496 0.000002833 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000021 Search for a local minimum. Step number 153 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 153 DE= 9.09D-12 DEPred=-3.83D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.55518220D-13. 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=T Rises=F RFO-DIIS coefs: 0.46715 0.53285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 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-3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.524811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717538 2.571034 2 9 0 -3.569022 -1.119700 1.742116 3 9 0 -7.011744 -1.113247 -1.426513 4 8 0 -0.871375 0.273070 -1.265550 5 7 0 -2.120334 2.042580 0.712820 6 7 0 1.547398 -1.021879 0.237515 7 7 0 -1.811955 2.737054 -0.404596 8 7 0 -3.473021 3.764846 0.721313 9 7 0 8.646056 0.961549 -1.665548 10 6 0 -1.558781 -0.215586 -0.141354 11 6 0 -0.888443 -1.567463 0.262996 12 6 0 -1.430078 0.804262 1.015052 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806239 -2.524834 -0.929121 15 6 0 0.476070 -1.387610 0.873744 16 6 0 -3.968786 -0.897419 0.469184 17 6 0 -3.518171 -0.259373 -1.770198 18 6 0 2.649625 -0.972637 1.061987 19 6 0 -5.304878 -1.123493 0.181521 20 6 0 -4.850657 -0.472851 -2.110421 21 6 0 -3.111919 2.667143 1.367509 22 6 0 2.402367 -1.318555 2.368226 23 6 0 -5.723343 -0.901797 -1.122335 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653399 3.757818 -0.355656 26 6 0 5.123524 -0.588462 1.258139 27 6 0 4.012541 -0.142335 -0.838914 28 6 0 6.332665 -0.196585 0.707988 29 6 0 5.216845 0.251264 -1.400587 30 6 0 6.386796 0.227267 -0.628475 31 6 0 7.632068 0.631916 -1.200414 32 1 0 -1.531290 -2.011219 1.029341 33 1 0 -0.370855 1.027312 1.166616 34 1 0 -1.849759 0.411550 1.941050 35 1 0 -0.150371 -2.115429 -1.698761 36 1 0 -1.797037 -2.688992 -1.360409 37 1 0 -0.407147 -3.490116 -0.606783 38 1 0 -1.063172 1.229318 -1.327839 39 1 0 -2.812914 0.067725 -2.525795 40 1 0 -5.990691 -1.460198 0.949698 41 1 0 -5.210850 -0.312618 -3.120347 42 1 0 -3.526581 2.297225 2.294930 43 1 0 3.085494 -1.356982 3.204657 44 1 0 -2.666595 4.519257 -1.123480 45 1 0 5.103899 -0.920161 2.290960 46 1 0 3.102752 -0.125592 -1.428292 47 1 0 7.237926 -0.218731 1.305248 48 1 0 5.258020 0.578627 -2.434083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128348 4.803028 7 N 5.937856 4.750812 6.550339 2.774373 1.351300 8 N 7.162859 4.990996 6.397774 4.786301 2.189984 9 N 9.353281 12.851145 15.796476 9.550681 11.078828 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257458 9.977698 4.400756 5.653845 19 C 6.535788 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873026 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137371 5.196570 6.605745 25 C 7.079820 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722202 12.439754 6.561254 7.726140 27 C 4.975674 8.068275 11.082546 4.920083 6.692824 28 C 6.079267 9.998249 13.545096 7.484225 8.744546 29 C 6.293515 9.431203 12.304510 6.089757 7.842799 30 C 6.767552 10.322419 13.489060 7.286221 8.801460 31 C 8.192396 11.712859 14.749168 8.511261 10.037918 32 H 2.768476 2.335638 6.072310 3.304540 4.108582 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939520 2.532281 5.194759 36 H 4.783736 3.902342 5.447983 3.104780 5.175962 37 H 3.818125 4.597135 7.066978 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871820 3.461615 6.134070 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188427 6.698277 44 H 8.013478 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692560 12.674608 7.055243 7.966047 46 H 4.905847 7.453343 10.162604 3.997388 6.046980 47 H 6.778647 10.853236 14.536704 8.521246 9.645803 48 H 7.116990 9.911692 12.426776 6.247266 8.153912 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612266 10.682342 12.666002 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026471 5.382756 7.028210 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928538 2.577940 17 C 5.502028 3.708721 4.733286 12.225794 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226301 3.868046 20 C 6.837349 4.737830 5.279647 13.580010 3.844457 21 C 6.049380 2.198897 1.323978 12.262074 3.605417 22 C 2.314934 6.472791 7.941881 7.775208 4.817181 23 C 7.397789 5.390301 5.499141 14.499889 4.333218 24 C 2.453921 6.697910 8.592401 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713780 4.126992 26 C 3.744088 7.869219 9.650909 4.833086 6.837457 27 C 2.830058 6.511856 8.586851 4.834392 5.615300 28 C 4.878651 8.728054 10.575660 3.510944 7.937044 29 C 4.215342 7.521647 9.610488 3.512008 6.907440 30 C 5.072482 8.577218 10.561836 2.592093 7.972804 31 C 6.467294 9.708476 11.697490 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956705 2.732892 4.161228 9.451464 2.160266 34 H 4.061703 3.303249 3.920119 11.111804 2.194169 35 H 2.797755 5.289831 7.174566 9.319122 2.831703 36 H 4.064219 5.509608 6.985307 11.066967 2.767778 37 H 3.259645 6.386863 7.987359 10.143905 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934199 39 H 5.275931 3.553410 4.964691 11.525926 2.708999 40 H 7.584333 6.075596 5.804473 15.064486 4.730885 41 H 7.579724 5.313030 5.865502 13.991205 4.713961 42 H 6.402708 3.228132 2.152452 12.870218 4.015213 43 H 3.358863 7.332997 8.684137 7.746892 5.836768 44 H 7.093252 2.103200 2.150051 11.871277 4.960903 45 H 4.108002 8.274677 9.898314 5.633974 7.127684 46 H 2.448953 5.779018 7.937071 5.653882 4.836756 47 H 5.845272 9.672671 11.442650 3.493067 8.914859 48 H 4.844355 7.665649 9.815273 3.495149 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840974 5.828231 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704362 8.343392 6.610275 4.731303 27 C 5.221575 5.827121 7.066218 5.376345 4.121958 28 C 7.363541 7.833018 9.447714 7.685365 5.978773 29 C 6.584058 7.093850 8.336227 6.648800 5.507580 30 C 7.546183 8.008597 9.450230 7.707412 6.308817 31 C 8.920648 9.330621 10.749542 9.013529 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359230 6.877094 8.609983 6.919077 4.862490 46 H 4.568270 5.232696 6.222544 4.613648 3.713694 47 H 8.303207 8.732984 10.430750 8.661357 6.875694 48 H 7.046911 7.528486 8.586659 6.976505 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821783 4.537020 4.997876 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345870 7.246308 5.580869 5.079931 26 C 9.131703 9.162860 2.511223 10.497472 10.528287 27 C 8.122983 7.588980 2.482009 9.424344 8.960036 28 C 10.328025 10.157969 3.780524 11.686263 11.536310 29 C 9.444116 8.757732 3.762024 10.728451 10.118438 30 C 10.474152 9.982421 4.273626 11.797283 11.356349 31 C 11.819739 11.200307 5.702437 13.128434 12.564515 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624092 5.471833 5.749615 34 H 2.893107 4.123966 4.788860 4.170149 5.118786 35 H 4.556734 3.846054 4.094835 5.575692 4.996020 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024288 2.904978 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802241 7.096314 4.396606 5.369693 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794191 4.896807 7.949802 6.364290 5.537627 45 H 9.253810 9.553519 2.745285 10.622321 10.893365 46 H 7.362254 6.631095 2.669138 8.618326 7.990157 47 H 11.258330 11.187208 4.656184 12.625501 12.564441 48 H 9.784765 8.841070 4.629541 11.014237 10.168368 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810700 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934569 0.000000 26 C 8.856265 3.028204 11.109426 1.403498 9.054006 27 C 7.969906 3.776493 9.769573 1.403040 7.738185 28 C 9.891212 4.411627 12.214530 2.425657 9.875120 29 C 9.103138 4.958787 11.004303 2.426308 8.679202 30 C 10.008123 5.219718 12.172680 2.803571 9.708983 31 C 11.232525 6.624900 13.443414 4.232401 10.783122 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648772 3.870787 34 H 2.647582 4.610458 5.110173 6.051161 4.137416 35 H 6.406697 4.867428 5.732642 4.897979 6.524118 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357777 7.592185 38 H 3.678260 5.671201 5.128457 5.624174 3.141222 39 H 4.690862 7.285079 3.373465 7.429856 4.283893 40 H 5.049439 8.513266 2.162546 9.985748 6.330020 41 H 5.781465 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944903 5.170803 8.200666 3.149823 43 H 7.614237 1.080627 9.824747 2.948848 8.471830 44 H 3.135867 8.483304 6.223466 8.496767 1.081442 45 H 9.012278 2.731842 11.352536 2.165178 9.437359 46 H 7.364646 4.040699 8.865442 2.146876 7.026002 47 H 10.744832 5.071702 13.204326 3.408799 10.789340 48 H 9.427082 5.900527 11.158077 3.409678 8.775972 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520686 8.393764 33 H 5.727765 4.960281 6.829747 6.197997 7.037633 34 H 7.077645 6.511648 8.297129 7.818512 8.630021 35 H 6.236092 4.686392 7.176640 5.873427 7.026257 36 H 7.691760 6.364638 8.751138 7.605344 8.718682 37 H 6.518117 5.549339 7.615842 6.801275 7.744486 38 H 6.947432 5.280469 7.802321 6.356139 7.549520 39 H 8.816790 7.033956 9.704063 8.110291 9.394677 40 H 11.152615 10.246977 12.390329 11.578506 12.591280 41 H 11.227044 9.502888 12.162334 10.583590 11.874608 42 H 9.177496 8.521197 10.292824 9.710319 10.540687 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614928 8.149987 10.323765 8.968900 10.031456 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354995 3.255476 0.000000 34 H 9.991116 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258617 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541086 40 H 13.949175 4.494020 6.149578 4.651186 6.446161 41 H 13.019940 5.800372 6.602955 6.118750 5.556932 42 H 11.811272 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667420 5.392692 5.923645 44 H 11.008170 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841624 5.918592 7.088671 6.704766 46 H 4.597874 5.574038 4.486500 6.014014 3.823011 47 H 2.675311 8.954791 7.711380 9.131676 8.198076 48 H 2.675983 8.049680 6.697058 8.348068 6.086816 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943001 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509242 5.359046 4.690385 43 H 6.815657 5.592484 6.666625 8.346202 9.352680 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005259 6.735964 7.466507 9.319495 11.188411 46 H 5.530241 4.930953 4.381872 6.019718 9.493509 47 H 9.738504 8.532582 8.828262 10.760034 13.291499 48 H 7.848818 7.210258 6.450167 8.087609 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663850 9.210688 2.258232 10.080984 0.000000 46 H 8.486108 7.980005 4.793833 7.413022 4.297529 47 H 13.212370 11.098834 4.705960 11.244855 2.453101 48 H 10.529128 10.123555 6.345222 8.946830 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685244157 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1312 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3382 2498. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 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 0.000000570 -0.000002863 -0.000001953 2 9 0.000000385 -0.000002054 -0.000000410 3 9 -0.000000255 0.000001373 0.000000282 4 8 -0.000000264 0.000001359 0.000000582 5 7 0.000000127 -0.000000889 0.000002765 6 7 0.000000059 -0.000000250 -0.000001341 7 7 -0.000000182 0.000000402 0.000003496 8 7 0.000000051 -0.000000888 0.000004960 9 7 -0.000000371 0.000002052 -0.000000570 10 6 -0.000000016 0.000000093 0.000000174 11 6 0.000000095 -0.000000339 -0.000001459 12 6 0.000000192 -0.000001198 0.000001286 13 6 -0.000000072 0.000000428 0.000000172 14 6 -0.000000118 0.000000990 -0.000002535 15 6 0.000000232 -0.000000968 -0.000001553 16 6 0.000000147 -0.000000648 -0.000000087 17 6 -0.000000368 0.000001842 0.000000511 18 6 0.000000210 -0.000001133 -0.000001517 19 6 0.000000039 -0.000000372 -0.000000073 20 6 -0.000000387 0.000002191 0.000000563 21 6 0.000000188 -0.000001606 0.000003692 22 6 0.000000518 -0.000002590 -0.000001839 23 6 -0.000000208 0.000001077 0.000000215 24 6 0.000000117 -0.000000475 -0.000001319 25 6 -0.000000152 0.000000263 0.000004805 26 6 0.000000317 -0.000001276 -0.000001586 27 6 -0.000000155 0.000001024 -0.000000895 28 6 0.000000156 -0.000000627 -0.000001438 29 6 -0.000000248 0.000001673 -0.000000662 30 6 -0.000000149 0.000000834 -0.000000911 31 6 -0.000000274 0.000001503 -0.000000737 32 1 0.000000261 -0.000001206 -0.000001824 33 1 0.000000203 -0.000001325 0.000001312 34 1 0.000000381 -0.000002225 0.000000929 35 1 -0.000000283 0.000001855 -0.000002220 36 1 -0.000000202 0.000001437 -0.000002522 37 1 -0.000000027 0.000000636 -0.000003691 38 1 -0.000000296 0.000001416 0.000001677 39 1 -0.000000514 0.000002697 0.000000749 40 1 0.000000228 -0.000001238 -0.000000305 41 1 -0.000000618 0.000003296 0.000000808 42 1 0.000000400 -0.000002673 0.000003377 43 1 0.000000687 -0.000003498 -0.000002026 44 1 -0.000000347 0.000001150 0.000005650 45 1 0.000000482 -0.000002425 -0.000001941 46 1 -0.000000288 0.000001634 -0.000000669 47 1 0.000000256 -0.000001271 -0.000001605 48 1 -0.000000506 0.000002807 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000011 Search for a local minimum. Step number 154 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 154 DE= 1.23D-11 DEPred=-2.52D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.88164948D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002388 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 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-0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.603657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717560 2.571025 2 9 0 -3.569020 -1.119702 1.742115 3 9 0 -7.011749 -1.113233 -1.426506 4 8 0 -0.871376 0.273068 -1.265554 5 7 0 -2.120326 2.042577 0.712824 6 7 0 1.547396 -1.021881 0.237511 7 7 0 -1.811950 2.737052 -0.404593 8 7 0 -3.473007 3.764847 0.721326 9 7 0 8.646053 0.961562 -1.665541 10 6 0 -1.558781 -0.215589 -0.141357 11 6 0 -0.888445 -1.567468 0.262988 12 6 0 -1.430072 0.804256 1.015051 13 6 0 -3.037044 -0.461438 -0.474263 14 6 0 -0.806242 -2.524836 -0.929133 15 6 0 0.476068 -1.387619 0.873737 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518174 -0.259367 -1.770197 18 6 0 2.649623 -0.972644 1.061984 19 6 0 -5.304879 -1.123487 0.181524 20 6 0 -4.850661 -0.472841 -2.110417 21 6 0 -3.111906 2.667141 1.367518 22 6 0 2.402365 -1.318574 2.368219 23 6 0 -5.723346 -0.901787 -1.122331 24 6 0 3.944635 -0.566128 0.496866 25 6 0 -2.653390 3.757819 -0.355647 26 6 0 5.123513 -0.588417 1.258153 27 6 0 4.012547 -0.142376 -0.838927 28 6 0 6.332654 -0.196537 0.708004 29 6 0 5.216850 0.251227 -1.400598 30 6 0 6.386793 0.227273 -0.628472 31 6 0 7.632065 0.631926 -1.200409 32 1 0 -1.531293 -2.011226 1.029332 33 1 0 -0.370848 1.027302 1.166612 34 1 0 -1.849752 0.411543 1.941049 35 1 0 -0.150371 -2.115430 -1.698770 36 1 0 -1.797040 -2.688989 -1.360422 37 1 0 -0.407154 -3.490120 -0.606796 38 1 0 -1.063173 1.229317 -1.327840 39 1 0 -2.812919 0.067730 -2.525795 40 1 0 -5.990691 -1.460191 0.949702 41 1 0 -5.210857 -0.312606 -3.120343 42 1 0 -3.526566 2.297223 2.294940 43 1 0 3.085492 -1.357011 3.204650 44 1 0 -2.666587 4.519259 -1.123469 45 1 0 5.103882 -0.920080 2.290986 46 1 0 3.102764 -0.125666 -1.428315 47 1 0 7.237907 -0.218647 1.305275 48 1 0 5.258032 0.578558 -2.434104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081994 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719878 3.128347 4.803021 7 N 5.937861 4.750811 6.550337 2.774373 1.351300 8 N 7.162862 4.990997 6.397776 4.786302 2.189985 9 N 9.353282 12.851140 15.796477 9.550679 11.078814 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834074 3.094155 6.368326 2.392552 3.840873 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091810 6.383441 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305044 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257453 9.977698 4.400757 5.653838 19 C 6.535785 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832683 6.107911 4.205309 1.342362 22 C 1.712523 6.007412 10.152224 5.143444 5.873024 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636236 11.137371 5.196570 6.605735 25 C 7.079825 5.387875 6.623381 4.018332 2.089938 26 C 4.704442 8.722191 12.439751 6.561246 7.726106 27 C 4.975675 8.068278 11.082550 4.920093 6.692838 28 C 6.079267 9.998238 13.545094 7.484218 8.744514 29 C 6.293516 9.431204 12.304514 6.089763 7.842808 30 C 6.767552 10.322415 13.489060 7.286219 8.801448 31 C 8.192397 11.712854 14.749169 8.511259 10.037904 32 H 2.768474 2.335639 6.072309 3.304540 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310881 6.349140 3.355398 2.059616 35 H 4.381662 4.951598 6.939527 2.532281 5.194759 36 H 4.783734 3.902347 5.447988 3.104776 5.175961 37 H 3.818121 4.597137 7.066980 3.848513 5.940294 38 H 5.212535 4.606711 6.393969 0.977280 2.437884 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458153 42 H 5.871821 3.461617 6.134075 4.881019 2.132005 43 H 2.447238 6.817467 11.111315 6.188431 6.698279 44 H 8.013483 6.389353 7.120199 4.612277 3.131186 45 H 4.435789 8.692545 12.674603 7.055231 7.965997 46 H 4.905847 7.453351 10.162612 3.997409 6.047018 47 H 6.778647 10.853221 14.536699 8.521234 9.645759 48 H 7.116990 9.911697 12.426783 6.247278 8.153936 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953509 2.254588 0.000000 9 N 7.612265 10.682330 12.665984 0.000000 10 C 3.231406 2.975143 4.500262 10.384963 0.000000 11 C 2.496325 4.452799 5.943368 10.050963 1.562185 12 C 3.578360 2.428357 3.609010 10.427781 1.547233 13 C 4.673094 3.425791 4.413727 11.829574 1.535099 14 C 3.026474 5.382755 7.028212 10.101641 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522448 4.315645 4.695325 12.928535 2.577940 17 C 5.502029 3.708720 4.733289 12.225794 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442051 19 C 6.853257 5.239069 5.248138 14.226299 3.868046 20 C 6.837350 4.737828 5.279650 13.580012 3.844457 21 C 6.049371 2.198897 1.323978 12.262057 3.605418 22 C 2.314933 6.472793 7.941878 7.775209 4.817181 23 C 7.397789 5.390299 5.499143 14.499889 4.333219 24 C 2.453921 6.697902 8.592388 5.395663 5.551377 25 C 6.390929 1.323776 1.353399 11.713765 4.126992 26 C 3.744090 7.869187 9.650868 4.833085 6.837447 27 C 2.830056 6.511875 8.586868 4.834392 5.615306 28 C 4.878652 8.728023 10.575620 3.510943 7.937035 29 C 4.215341 7.521661 9.610500 3.512008 6.907444 30 C 5.072482 8.577208 10.561820 2.592093 7.972801 31 C 6.467293 9.708465 11.697473 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956695 2.732893 4.161228 9.451451 2.160266 34 H 4.061694 3.303249 3.920119 11.111792 2.194169 35 H 2.797757 5.289831 7.174568 9.319123 2.831704 36 H 4.064221 5.509605 6.985309 11.066969 2.767777 37 H 3.259651 6.386862 7.987360 10.143912 3.502204 38 H 3.785932 1.919979 4.054047 9.718785 1.934198 39 H 5.275932 3.553409 4.964694 11.525927 2.708999 40 H 7.584332 6.075594 5.804474 15.064483 4.730885 41 H 7.579725 5.313029 5.865506 13.991208 4.713961 42 H 6.402699 3.228132 2.152452 12.870199 4.015214 43 H 3.358863 7.333002 8.684137 7.746894 5.836770 44 H 7.093247 2.103200 2.150051 11.871262 4.960904 45 H 4.108006 8.274629 9.898252 5.633973 7.127670 46 H 2.448948 5.779064 7.937116 5.653882 4.836771 47 H 5.845274 9.672627 11.442592 3.493067 8.914846 48 H 4.844352 7.665680 9.815305 3.495149 7.235765 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746622 4.806242 2.442609 4.686517 6.173819 21 C 4.908735 2.534391 3.631222 6.127586 5.436769 22 C 3.914509 4.585308 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570812 7.049673 5.332995 3.584387 25 C 5.644150 3.478340 4.238324 6.573629 6.146579 26 C 6.171915 6.704335 8.343385 6.610290 4.731304 27 C 5.221573 5.827130 7.066223 5.376336 4.121957 28 C 7.363543 7.832993 9.447707 7.685378 5.978774 29 C 6.584057 7.093855 8.336231 6.648793 5.507579 30 C 7.546183 8.008587 9.450228 7.707416 6.308817 31 C 8.920647 9.330610 10.749540 9.013532 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128191 35 H 2.166450 4.186529 3.545135 1.090927 2.745892 36 H 2.172283 4.240318 2.699050 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646571 4.948969 40 H 5.149369 5.092273 3.427713 5.616226 6.467613 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101406 2.874430 3.939331 6.406798 5.623074 43 H 4.948721 5.464041 7.198743 5.796341 3.499026 44 H 6.490940 4.461332 5.036471 7.288204 6.982573 45 H 6.359235 6.877056 8.609972 6.919102 4.862494 46 H 4.568266 5.232724 6.222556 4.613625 3.713691 47 H 8.303209 8.732951 10.430740 8.661376 6.875696 48 H 7.046908 7.528502 8.586667 6.976490 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309845 6.821774 4.537023 4.997879 22 C 6.661477 7.300767 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805588 1.470261 9.271655 9.174086 25 C 4.907325 4.345871 7.246302 5.580868 5.079932 26 C 9.131695 9.162856 2.511224 10.497465 10.528284 27 C 8.122987 7.588987 2.482009 9.424348 8.960042 28 C 10.328017 10.157965 3.780524 11.686257 11.536307 29 C 9.444119 8.757737 3.762024 10.728454 10.118444 30 C 10.474149 9.982421 4.273627 11.797281 11.356351 31 C 11.819736 11.200308 5.702437 13.128432 12.564516 32 H 2.737829 3.854097 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893107 4.123967 4.788852 4.170149 5.118786 35 H 4.556739 3.846059 4.094836 5.575698 4.996026 36 H 3.357629 3.005542 5.346653 4.139243 3.846870 37 H 4.534873 4.633542 4.297254 5.496373 5.577599 38 H 4.024287 2.904977 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706031 4.802246 7.096303 4.396610 5.369698 43 H 7.580029 8.340404 2.220076 8.921443 9.592405 44 H 5.794190 4.896808 7.949798 6.364289 5.537627 45 H 9.253798 9.553512 2.745286 10.622312 10.893360 46 H 7.362264 6.631108 2.669138 8.618335 7.990167 47 H 11.258319 11.187202 4.656185 12.625492 12.564436 48 H 9.784771 8.841080 4.629541 11.014243 10.168377 21 22 23 24 25 21 C 0.000000 22 C 6.877101 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810687 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934559 0.000000 26 C 8.856226 3.028204 11.109422 1.403498 9.053968 27 C 7.969919 3.776495 9.769578 1.403040 7.738204 28 C 9.891174 4.411627 12.214526 2.425657 9.875084 29 C 9.103147 4.958789 11.004307 2.426309 8.679216 30 C 10.008107 5.219719 12.172681 2.803571 9.708970 31 C 11.232508 6.624901 13.443414 4.232401 10.783108 32 H 4.949730 4.212606 4.840849 5.688375 6.038141 33 H 3.200442 3.825926 6.132690 4.648760 3.870787 34 H 2.647582 4.610454 5.110173 6.051150 4.137416 35 H 6.406699 4.867427 5.732649 4.897982 6.524120 36 H 6.152939 5.780641 4.320493 6.397100 6.580596 37 H 7.008956 4.632464 5.935246 5.357785 7.592185 38 H 3.678261 5.671204 5.128456 5.624172 3.141222 39 H 4.690866 7.285081 3.373465 7.429858 4.283894 40 H 5.049441 8.513263 2.162546 9.985745 6.330019 41 H 5.781469 9.439144 2.145188 9.847411 5.545497 42 H 1.081154 6.944896 5.170808 8.200651 3.149823 43 H 7.614236 1.080627 9.824746 2.948849 8.471834 44 H 3.135867 8.483305 6.223465 8.496758 1.081442 45 H 9.012220 2.731841 11.352530 2.165179 9.437302 46 H 7.364685 4.040701 8.865451 2.146876 7.026051 47 H 10.744779 5.071701 13.204319 3.408799 10.789287 48 H 9.427108 5.900529 11.158084 3.409678 8.776006 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809051 6.141429 8.077005 7.520684 8.393764 33 H 5.727734 4.960291 6.829718 6.198003 7.037620 34 H 7.077619 6.511654 8.297104 7.818515 8.630010 35 H 6.236106 4.686381 7.176652 5.873418 7.026259 36 H 7.691774 6.364629 8.751150 7.605336 8.718684 37 H 6.518143 5.549327 7.615865 6.801266 7.744494 38 H 6.947416 5.280483 7.802306 6.356150 7.549516 39 H 8.816787 7.033964 9.704060 8.110297 9.394678 40 H 11.152608 10.246980 12.390322 11.578508 12.591278 41 H 11.227043 9.502895 12.162333 10.583596 11.874610 42 H 9.177456 8.521208 10.292785 9.710325 10.540669 43 H 2.921149 4.322647 4.257229 5.323291 5.301072 44 H 9.614891 8.150008 10.323728 8.968917 10.031443 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354982 3.255477 0.000000 34 H 9.991105 2.608152 1.779345 0.000000 35 H 8.268170 3.059467 4.258614 4.745711 0.000000 36 H 9.998105 2.498181 4.714949 4.529436 1.776222 37 H 9.053876 2.475426 4.853185 4.878072 1.774293 38 H 8.716666 4.034416 2.596617 3.460217 3.486850 39 H 10.543844 4.313183 4.529720 4.582422 3.541090 40 H 13.949172 4.494020 6.149578 4.651187 6.446167 41 H 13.019943 5.800371 6.602955 6.118750 5.556938 42 H 11.811253 4.913818 3.583905 2.548084 6.842508 43 H 6.635641 5.145358 4.667423 5.392690 5.923642 44 H 11.008156 6.969266 4.765359 5.189588 7.119087 45 H 4.581513 6.841631 5.918546 7.088632 6.704788 46 H 4.597874 5.574033 4.486532 6.014036 3.822983 47 H 2.675310 8.954795 7.711341 9.131643 8.198093 48 H 2.675983 8.049676 6.697075 8.348080 6.086798 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819061 0.000000 39 H 3.160633 4.704100 2.417848 0.000000 40 H 4.943008 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774293 2.499650 4.300041 42 H 6.419910 7.186386 4.509242 5.359050 4.690389 43 H 6.815656 5.592482 6.666632 8.346205 9.352676 44 H 7.264372 8.337994 3.665573 4.669480 7.148533 45 H 8.005282 6.736005 7.466483 9.319489 11.188401 46 H 5.530219 4.930920 4.381906 6.019732 9.493517 47 H 9.738521 8.532614 8.828240 10.760028 13.291489 48 H 7.848802 7.210237 6.450188 8.087620 11.922265 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609225 0.000000 44 H 5.814441 4.166836 9.292447 0.000000 45 H 11.663847 9.210628 2.258227 10.080927 0.000000 46 H 8.486118 7.980040 4.793837 7.413074 4.297530 47 H 13.212367 11.098780 4.705959 11.244801 2.453100 48 H 10.529137 10.123577 6.345226 8.946869 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686201310 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3383 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3079 1982. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 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 0.000000623 -0.000002903 -0.000001906 2 9 0.000000394 -0.000002045 -0.000000427 3 9 -0.000000286 0.000001372 0.000000256 4 8 -0.000000300 0.000001409 0.000000592 5 7 0.000000059 -0.000000785 0.000002744 6 7 0.000000104 -0.000000346 -0.000001327 7 7 -0.000000142 0.000000350 0.000003555 8 7 0.000000066 -0.000000881 0.000004996 9 7 -0.000000399 0.000002032 -0.000000559 10 6 -0.000000032 0.000000091 0.000000169 11 6 0.000000122 -0.000000356 -0.000001484 12 6 0.000000173 -0.000001181 0.000001247 13 6 -0.000000082 0.000000403 0.000000321 14 6 -0.000000143 0.000001034 -0.000002491 15 6 0.000000141 -0.000000881 -0.000001603 16 6 0.000000206 -0.000000625 -0.000000172 17 6 -0.000000343 0.000001856 0.000000515 18 6 0.000000381 -0.000001084 -0.000001454 19 6 -0.000000019 -0.000000365 -0.000000160 20 6 -0.000000393 0.000002194 0.000000521 21 6 0.000000219 -0.000001679 0.000003670 22 6 0.000000483 -0.000002539 -0.000001925 23 6 -0.000000171 0.000001037 0.000000376 24 6 0.000000060 -0.000000487 -0.000001355 25 6 -0.000000155 0.000000237 0.000004753 26 6 0.000000152 -0.000001295 -0.000001634 27 6 -0.000000193 0.000000964 -0.000000695 28 6 0.000000157 -0.000000682 -0.000001317 29 6 -0.000000432 0.000001689 -0.000000755 30 6 -0.000000235 0.000000784 -0.000000831 31 6 0.000000057 0.000001629 -0.000000888 32 1 0.000000253 -0.000001241 -0.000001822 33 1 0.000000200 -0.000001319 0.000001314 34 1 0.000000376 -0.000002224 0.000000933 35 1 -0.000000284 0.000001850 -0.000002220 36 1 -0.000000213 0.000001425 -0.000002532 37 1 -0.000000011 0.000000621 -0.000003698 38 1 -0.000000264 0.000001420 0.000001657 39 1 -0.000000519 0.000002702 0.000000726 40 1 0.000000256 -0.000001232 -0.000000311 41 1 -0.000000614 0.000003298 0.000000802 42 1 0.000000388 -0.000002678 0.000003372 43 1 0.000000667 -0.000003497 -0.000002036 44 1 -0.000000351 0.000001154 0.000005655 45 1 0.000000497 -0.000002445 -0.000001954 46 1 -0.000000278 0.000001667 -0.000000676 47 1 0.000000303 -0.000001291 -0.000001610 48 1 -0.000000478 0.000002841 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000040 Search for a local minimum. Step number 155 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 155 DE= 1.27D-11 DEPred=-2.60D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.17274213D-12. 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=T Rises=F RFO-DIIS coefs: 0.22369 0.77631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 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1.92750 A55 2.14419 0.00000 0.00000 -0.00000 0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 -0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 -0.00000 0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 -0.00000 0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 0.00000 2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00414 0.00000 -0.00000 0.00000 -0.00000 -0.00415 D4 3.13423 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 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0.00565 D25 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D26 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 -0.00000 -0.00000 0.00000 -0.00000 -0.91888 D31 1.25047 -0.00000 -0.00000 0.00000 -0.00000 1.25047 D32 -2.98444 0.00000 -0.00000 0.00000 -0.00000 -2.98444 D33 -2.98909 -0.00000 -0.00000 0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 -0.00000 0.00000 -0.00000 -0.81974 D35 1.22853 0.00000 -0.00000 0.00000 -0.00000 1.22853 D36 1.17730 0.00000 -0.00000 0.00000 -0.00000 1.17730 D37 -2.93653 -0.00000 -0.00000 0.00000 -0.00000 -2.93653 D38 -0.88826 0.00000 -0.00000 0.00000 -0.00000 -0.88826 D39 1.15919 -0.00000 -0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 -0.00000 -0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 -0.00000 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3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00000 0.00000 0.01056 D103 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00000 -0.00000 0.00000 -3.13159 D105 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D111 3.13348 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.249281D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571031 2 9 0 -3.569021 -1.119699 1.742117 3 9 0 -7.011747 -1.113241 -1.426508 4 8 0 -0.871376 0.273067 -1.265552 5 7 0 -2.120330 2.042579 0.712818 6 7 0 1.547397 -1.021880 0.237514 7 7 0 -1.811951 2.737052 -0.404599 8 7 0 -3.473012 3.764848 0.721313 9 7 0 8.646053 0.961560 -1.665543 10 6 0 -1.558781 -0.215589 -0.141355 11 6 0 -0.888444 -1.567466 0.262994 12 6 0 -1.430075 0.804260 1.015050 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524837 -0.929124 15 6 0 0.476069 -1.387614 0.873742 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518173 -0.259373 -1.770197 18 6 0 2.649624 -0.972641 1.061986 19 6 0 -5.304879 -1.123489 0.181524 20 6 0 -4.850659 -0.472849 -2.110418 21 6 0 -3.111911 2.667145 1.367509 22 6 0 2.402367 -1.318564 2.368224 23 6 0 -5.723345 -0.901793 -1.122332 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653393 3.757818 -0.355657 26 6 0 5.123520 -0.588453 1.258142 27 6 0 4.012541 -0.142342 -0.838916 28 6 0 6.332662 -0.196573 0.707992 29 6 0 5.216844 0.251261 -1.400587 30 6 0 6.386794 0.227272 -0.628473 31 6 0 7.632065 0.631925 -1.200410 32 1 0 -1.531292 -2.011222 1.029339 33 1 0 -0.370852 1.027308 1.166613 34 1 0 -1.849756 0.411549 1.941049 35 1 0 -0.150372 -2.115432 -1.698763 36 1 0 -1.797039 -2.688993 -1.360412 37 1 0 -0.407151 -3.490120 -0.606785 38 1 0 -1.063172 1.229315 -1.327841 39 1 0 -2.812917 0.067724 -2.525796 40 1 0 -5.990691 -1.460193 0.949702 41 1 0 -5.210854 -0.312616 -3.120344 42 1 0 -3.526572 2.297228 2.294931 43 1 0 3.085493 -1.356994 3.204654 44 1 0 -2.666589 4.519256 -1.123482 45 1 0 5.103895 -0.920146 2.290965 46 1 0 3.102753 -0.125605 -1.428295 47 1 0 7.237920 -0.218712 1.305254 48 1 0 5.258021 0.578618 -2.434085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803024 7 N 5.937860 4.750811 6.550338 2.774373 1.351300 8 N 7.162862 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851141 15.796476 9.550679 11.078818 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007415 10.152225 5.143443 5.873026 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636238 11.137371 5.196569 6.605739 25 C 7.079824 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722198 12.439753 6.561252 7.726129 27 C 4.975674 8.068274 11.082547 4.920084 6.692822 28 C 6.079267 9.998245 13.545096 7.484223 8.744535 29 C 6.293515 9.431201 12.304511 6.089756 7.842794 30 C 6.767552 10.322416 13.489060 7.286219 8.801451 31 C 8.192396 11.712856 14.749168 8.511259 10.037908 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939523 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104778 5.175962 37 H 3.818122 4.597136 7.066979 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461618 6.134073 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698279 44 H 8.013482 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692556 12.674607 7.055241 7.966034 46 H 4.905847 7.453342 10.162605 3.997390 6.046982 47 H 6.778647 10.853231 14.536703 8.521243 9.645790 48 H 7.116990 9.911691 12.426778 6.247266 8.153909 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682332 12.665988 0.000000 10 C 3.231407 2.975143 4.500262 10.384964 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427784 1.547233 13 C 4.673094 3.425792 4.413726 11.829574 1.535099 14 C 3.026472 5.382755 7.028211 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928536 2.577940 17 C 5.502029 3.708720 4.733288 12.225793 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226299 3.868046 20 C 6.837349 4.737829 5.279649 13.580010 3.844457 21 C 6.049375 2.198897 1.323978 12.262061 3.605417 22 C 2.314934 6.472792 7.941881 7.775208 4.817181 23 C 7.397789 5.390300 5.499143 14.499888 4.333218 24 C 2.453921 6.697905 8.592393 5.395663 5.551378 25 C 6.390931 1.323776 1.353400 11.713767 4.126992 26 C 3.744089 7.869210 9.650896 4.833086 6.837454 27 C 2.830058 6.511855 8.586847 4.834392 5.615299 28 C 4.878652 8.728043 10.575645 3.510944 7.937041 29 C 4.215342 7.521643 9.610482 3.512008 6.907439 30 C 5.072482 8.577210 10.561824 2.592093 7.972802 31 C 6.467294 9.708467 11.697477 1.163263 9.290400 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451455 2.160266 34 H 4.061699 3.303249 3.920119 11.111797 2.194169 35 H 2.797757 5.289831 7.174567 9.319124 2.831703 36 H 4.064220 5.509606 6.985309 11.066970 2.767778 37 H 3.259648 6.386862 7.987360 10.143910 3.502204 38 H 3.785933 1.919978 4.054047 9.718785 1.934198 39 H 5.275931 3.553409 4.964692 11.525926 2.708999 40 H 7.584332 6.075595 5.804475 15.064484 4.730885 41 H 7.579724 5.313030 5.865505 13.991206 4.713961 42 H 6.402703 3.228132 2.152452 12.870205 4.015214 43 H 3.358863 7.333000 8.684137 7.746893 5.836769 44 H 7.093248 2.103200 2.150051 11.871264 4.960903 45 H 4.108003 8.274665 9.898298 5.633974 7.127681 46 H 2.448952 5.779021 7.937073 5.653883 4.836757 47 H 5.845272 9.672658 11.442631 3.493067 8.914855 48 H 4.844354 7.665647 9.815270 3.495149 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570816 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704354 8.343390 6.610279 4.731303 27 C 5.221575 5.827119 7.066218 5.376345 4.121958 28 C 7.363542 7.833009 9.447712 7.685369 5.978774 29 C 6.584058 7.093846 8.336227 6.648801 5.507580 30 C 7.546184 8.008590 9.450228 7.707415 6.308817 31 C 8.920648 9.330614 10.749540 9.013532 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359231 6.877085 8.609981 6.919083 4.862491 46 H 4.568269 5.232697 6.222545 4.613645 3.713693 47 H 8.303207 8.732974 10.430747 8.661362 6.875695 48 H 7.046910 7.528484 8.586659 6.976504 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821778 4.537023 4.997878 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271656 9.174085 25 C 4.907325 4.345870 7.246305 5.580869 5.079932 26 C 9.131700 9.162859 2.511223 10.497470 10.528287 27 C 8.122983 7.588981 2.482009 9.424344 8.960037 28 C 10.328022 10.157968 3.780524 11.686260 11.536309 29 C 9.444115 8.757733 3.762024 10.728451 10.118439 30 C 10.474150 9.982420 4.273626 11.797281 11.356349 31 C 11.819737 11.200307 5.702437 13.128432 12.564515 32 H 2.737829 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846056 4.094836 5.575695 4.996023 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096308 4.396609 5.369696 43 H 7.580030 8.340403 2.220076 8.921445 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537627 45 H 9.253806 9.553518 2.745285 10.622318 10.893364 46 H 7.362255 6.631098 2.669138 8.618327 7.990159 47 H 11.258327 11.187207 4.656185 12.625498 12.564440 48 H 9.784765 8.841072 4.629541 11.014237 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075058 8.853523 0.000000 24 C 7.810692 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934563 0.000000 26 C 8.856252 3.028204 11.109425 1.403498 9.053994 27 C 7.969902 3.776493 9.769573 1.403040 7.738182 28 C 9.891198 4.411627 12.214529 2.425657 9.875107 29 C 9.103132 4.958787 11.004303 2.426308 8.679197 30 C 10.008112 5.219718 12.172680 2.803571 9.708973 31 C 11.232513 6.624900 13.443413 4.232401 10.783110 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648766 3.870787 34 H 2.647583 4.610457 5.110172 6.051156 4.137416 35 H 6.406698 4.867427 5.732645 4.897981 6.524118 36 H 6.152939 5.780641 4.320491 6.397098 6.580596 37 H 7.008956 4.632463 5.935246 5.357781 7.592185 38 H 3.678261 5.671203 5.128457 5.624172 3.141222 39 H 4.690864 7.285080 3.373465 7.429856 4.283893 40 H 5.049441 8.513265 2.162546 9.985746 6.330021 41 H 5.781467 9.439144 2.145188 9.847409 5.545497 42 H 1.081154 6.944901 5.170806 8.200658 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471832 44 H 3.135867 8.483305 6.223466 8.496761 1.081442 45 H 9.012263 2.731842 11.352535 2.165179 9.437344 46 H 7.364647 4.040699 8.865444 2.146876 7.026005 47 H 10.744815 5.071702 13.204324 3.408799 10.789323 48 H 9.427079 5.900528 11.158078 3.409678 8.775969 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520685 8.393764 33 H 5.727756 4.960278 6.829737 6.197992 7.037625 34 H 7.077637 6.511645 8.297120 7.818508 8.630014 35 H 6.236096 4.686392 7.176643 5.873428 7.026259 36 H 7.691764 6.364638 8.751142 7.605344 8.718684 37 H 6.518124 5.549340 7.615849 6.801277 7.744491 38 H 6.947428 5.280469 7.802316 6.356137 7.549516 39 H 8.816790 7.033958 9.704063 8.110292 9.394677 40 H 11.152612 10.246977 12.390326 11.578505 12.591279 41 H 11.227044 9.502890 12.162334 10.583591 11.874609 42 H 9.177483 8.521193 10.292809 9.710313 10.540675 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614917 8.149984 10.323752 8.968895 10.031445 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354987 3.255477 0.000000 34 H 9.991109 2.608151 1.779345 0.000000 35 H 8.268171 3.059467 4.258615 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529435 1.776222 37 H 9.053874 2.475426 4.853185 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541087 40 H 13.949173 4.494020 6.149578 4.651186 6.446164 41 H 13.019942 5.800371 6.602955 6.118750 5.556934 42 H 11.811259 4.913818 3.583905 2.548084 6.842507 43 H 6.635639 5.145359 4.667422 5.392692 5.923643 44 H 11.008158 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918580 7.088661 6.704771 46 H 4.597874 5.574037 4.486501 6.014014 3.823008 47 H 2.675311 8.954792 7.711368 9.131666 8.198081 48 H 2.675983 8.049679 6.697055 8.348065 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690388 43 H 6.815657 5.592482 6.666628 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005264 6.735974 7.466502 9.319494 11.188408 46 H 5.530238 4.930949 4.381875 6.019720 9.493510 47 H 9.738509 8.532591 8.828256 10.760033 13.291495 48 H 7.848817 7.210258 6.450167 8.087611 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663850 9.210672 2.258231 10.080970 0.000000 46 H 8.486110 7.980006 4.793833 7.413026 4.297529 47 H 13.212370 11.098816 4.705960 11.244839 2.453100 48 H 10.529130 10.123551 6.345223 8.946828 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685974756 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2278 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3536 231. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 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 0.000000551 -0.000002863 -0.000001924 2 9 0.000000382 -0.000002054 -0.000000416 3 9 -0.000000260 0.000001370 0.000000277 4 8 -0.000000258 0.000001349 0.000000589 5 7 0.000000094 -0.000000866 0.000002808 6 7 -0.000000007 -0.000000263 -0.000001307 7 7 -0.000000151 0.000000423 0.000003431 8 7 0.000000068 -0.000000963 0.000004989 9 7 -0.000000394 0.000002041 -0.000000565 10 6 -0.000000013 0.000000092 0.000000142 11 6 0.000000114 -0.000000353 -0.000001450 12 6 0.000000205 -0.000001234 0.000001275 13 6 -0.000000073 0.000000436 0.000000188 14 6 -0.000000119 0.000000995 -0.000002540 15 6 0.000000316 -0.000000942 -0.000001616 16 6 0.000000152 -0.000000644 -0.000000076 17 6 -0.000000377 0.000001843 0.000000499 18 6 0.000000180 -0.000001137 -0.000001568 19 6 0.000000031 -0.000000374 -0.000000083 20 6 -0.000000383 0.000002191 0.000000563 21 6 0.000000130 -0.000001561 0.000003700 22 6 0.000000518 -0.000002592 -0.000001808 23 6 -0.000000192 0.000001076 0.000000226 24 6 0.000000142 -0.000000468 -0.000001300 25 6 -0.000000152 0.000000281 0.000004816 26 6 0.000000313 -0.000001274 -0.000001569 27 6 -0.000000170 0.000001019 -0.000000912 28 6 0.000000139 -0.000000624 -0.000001431 29 6 -0.000000235 0.000001667 -0.000000663 30 6 -0.000000141 0.000000837 -0.000000933 31 6 -0.000000241 0.000001518 -0.000000741 32 1 0.000000254 -0.000001209 -0.000001818 33 1 0.000000219 -0.000001323 0.000001313 34 1 0.000000372 -0.000002228 0.000000940 35 1 -0.000000289 0.000001853 -0.000002211 36 1 -0.000000202 0.000001436 -0.000002520 37 1 -0.000000028 0.000000641 -0.000003691 38 1 -0.000000305 0.000001422 0.000001681 39 1 -0.000000512 0.000002701 0.000000748 40 1 0.000000234 -0.000001238 -0.000000304 41 1 -0.000000618 0.000003296 0.000000811 42 1 0.000000413 -0.000002666 0.000003349 43 1 0.000000693 -0.000003498 -0.000002017 44 1 -0.000000344 0.000001147 0.000005653 45 1 0.000000481 -0.000002427 -0.000001953 46 1 -0.000000293 0.000001636 -0.000000664 47 1 0.000000266 -0.000001277 -0.000001601 48 1 -0.000000509 0.000002809 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000014 Search for a local minimum. Step number 156 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 156 DE= -5.32D-11 DEPred=-1.25D-11 R= 4.26D+00 Trust test= 4.26D+00 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.05562013D-13. 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: 0.80663 0.19337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.276691D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717545 2.571031 2 9 0 -3.569022 -1.119701 1.742115 3 9 0 -7.011746 -1.113242 -1.426512 4 8 0 -0.871375 0.273070 -1.265550 5 7 0 -2.120332 2.042579 0.712822 6 7 0 1.547397 -1.021879 0.237514 7 7 0 -1.811953 2.737054 -0.404594 8 7 0 -3.473017 3.764846 0.721318 9 7 0 8.646055 0.961553 -1.665547 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567465 0.262994 12 6 0 -1.430077 0.804260 1.015053 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524834 -0.929125 15 6 0 0.476069 -1.387613 0.873742 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518172 -0.259370 -1.770198 18 6 0 2.649624 -0.972639 1.061986 19 6 0 -5.304878 -1.123491 0.181521 20 6 0 -4.850657 -0.472847 -2.110420 21 6 0 -3.111915 2.667142 1.367513 22 6 0 2.402367 -1.318561 2.368224 23 6 0 -5.723344 -0.901793 -1.122335 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653396 3.757819 -0.355652 26 6 0 5.123520 -0.588445 1.258144 27 6 0 4.012544 -0.142351 -0.838919 28 6 0 6.332661 -0.196567 0.707993 29 6 0 5.216847 0.251249 -1.400592 30 6 0 6.386795 0.227268 -0.628475 31 6 0 7.632067 0.631919 -1.200413 32 1 0 -1.531291 -2.011221 1.029338 33 1 0 -0.370854 1.027308 1.166617 34 1 0 -1.849758 0.411548 1.941051 35 1 0 -0.150371 -2.115429 -1.698764 36 1 0 -1.797038 -2.688991 -1.360413 37 1 0 -0.407149 -3.490117 -0.606787 38 1 0 -1.063172 1.229318 -1.327838 39 1 0 -2.812915 0.067728 -2.525795 40 1 0 -5.990691 -1.460196 0.949698 41 1 0 -5.210851 -0.312613 -3.120346 42 1 0 -3.526578 2.297223 2.294933 43 1 0 3.085494 -1.356991 3.204655 44 1 0 -2.666592 4.519258 -1.123475 45 1 0 5.103893 -0.920129 2.290969 46 1 0 3.102757 -0.125621 -1.428301 47 1 0 7.237919 -0.218699 1.305257 48 1 0 5.258025 0.578599 -2.434092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081991 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803027 7 N 5.937857 4.750811 6.550338 2.774373 1.351300 8 N 7.162860 4.990997 6.397775 4.786302 2.189984 9 N 9.353282 12.851144 15.796475 9.550680 11.078825 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196569 6.605742 25 C 7.079821 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722199 12.439753 6.561250 7.726128 27 C 4.975674 8.068277 11.082547 4.920087 6.692831 28 C 6.079267 9.998246 13.545095 7.484222 8.744535 29 C 6.293516 9.431204 12.304511 6.089759 7.842804 30 C 6.767552 10.322418 13.489059 7.286220 8.801457 31 C 8.192397 11.712858 14.749168 8.511260 10.037914 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939521 2.532281 5.194759 36 H 4.783736 3.902343 5.447984 3.104780 5.175962 37 H 3.818124 4.597136 7.066978 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461616 6.134071 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188428 6.698278 44 H 8.013479 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692556 12.674607 7.055238 7.966029 46 H 4.905847 7.453346 10.162606 3.997395 6.046996 47 H 6.778647 10.853231 14.536702 8.521240 9.645788 48 H 7.116990 9.911694 12.426778 6.247270 8.153923 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612266 10.682338 12.665997 0.000000 10 C 3.231407 2.975143 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425792 4.413725 11.829575 1.535099 14 C 3.026472 5.382755 7.028210 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928537 2.577940 17 C 5.502028 3.708721 4.733287 12.225793 2.548383 18 C 1.377346 5.984843 7.748971 6.865691 4.442053 19 C 6.853258 5.239070 5.248137 14.226300 3.868046 20 C 6.837349 4.737829 5.279647 13.580010 3.844457 21 C 6.049378 2.198897 1.323978 12.262070 3.605417 22 C 2.314934 6.472791 7.941880 7.775209 4.817180 23 C 7.397789 5.390300 5.499141 14.499888 4.333218 24 C 2.453921 6.697907 8.592397 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713775 4.126992 26 C 3.744089 7.869207 9.650895 4.833086 6.837453 27 C 2.830057 6.511864 8.586859 4.834392 5.615302 28 C 4.878652 8.728043 10.575646 3.510944 7.937041 29 C 4.215342 7.521653 9.610494 3.512008 6.907442 30 C 5.072482 8.577215 10.561832 2.592093 7.972803 31 C 6.467294 9.708473 11.697486 1.163263 9.290402 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451461 2.160266 34 H 4.061701 3.303249 3.920119 11.111802 2.194169 35 H 2.797756 5.289831 7.174566 9.319122 2.831703 36 H 4.064219 5.509607 6.985308 11.066968 2.767778 37 H 3.259646 6.386863 7.987359 10.143906 3.502204 38 H 3.785933 1.919979 4.054047 9.718788 1.934198 39 H 5.275931 3.553409 4.964692 11.525925 2.708999 40 H 7.584333 6.075595 5.804473 15.064485 4.730885 41 H 7.579724 5.313030 5.865503 13.991204 4.713961 42 H 6.402706 3.228132 2.152452 12.870214 4.015213 43 H 3.358863 7.332998 8.684137 7.746893 5.836768 44 H 7.093250 2.103200 2.150051 11.871272 4.960903 45 H 4.108003 8.274659 9.898292 5.633974 7.127679 46 H 2.448951 5.779036 7.937090 5.653883 4.836762 47 H 5.845273 9.672655 11.442629 3.493067 8.914854 48 H 4.844354 7.665662 9.815287 3.495149 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570819 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704353 8.343390 6.610280 4.731303 27 C 5.221574 5.827126 7.066220 5.376341 4.121958 28 C 7.363542 7.833010 9.447711 7.685369 5.978774 29 C 6.584058 7.093853 8.336229 6.648797 5.507580 30 C 7.546183 8.008595 9.450229 7.707413 6.308817 31 C 8.920648 9.330618 10.749541 9.013530 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359232 6.877081 8.609979 6.919087 4.862492 46 H 4.568268 5.232708 6.222548 4.613639 3.713692 47 H 8.303208 8.732973 10.430746 8.661364 6.875695 48 H 7.046910 7.528494 8.586661 6.976499 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821781 4.537021 4.997876 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131700 9.162858 2.511223 10.497470 10.528285 27 C 8.122985 7.588982 2.482009 9.424345 8.960037 28 C 10.328022 10.157967 3.780524 11.686261 11.536308 29 C 9.444117 8.757733 3.762024 10.728453 10.118439 30 C 10.474151 9.982420 4.273626 11.797282 11.356349 31 C 11.819739 11.200307 5.702437 13.128433 12.564515 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624089 5.471832 5.749615 34 H 2.893106 4.123966 4.788859 4.170149 5.118786 35 H 4.556735 3.846054 4.094836 5.575693 4.996021 36 H 3.357625 3.005542 5.346652 4.139238 3.846869 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706029 4.802242 7.096311 4.396607 5.369694 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794191 4.896807 7.949800 6.364290 5.537627 45 H 9.253806 9.553516 2.745285 10.622318 10.893363 46 H 7.362258 6.631099 2.669138 8.618329 7.990160 47 H 11.258327 11.187205 4.656185 12.625498 12.564439 48 H 9.784767 8.841073 4.629541 11.014239 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810696 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934566 0.000000 26 C 8.856252 3.028204 11.109424 1.403498 9.053992 27 C 7.969913 3.776494 9.769574 1.403040 7.738193 28 C 9.891199 4.411627 12.214528 2.425657 9.875107 29 C 9.103144 4.958788 11.004304 2.426308 8.679209 30 C 10.008119 5.219718 12.172680 2.803571 9.708979 31 C 11.232521 6.624900 13.443413 4.232401 10.783118 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648770 3.870787 34 H 2.647582 4.610458 5.110172 6.051159 4.137416 35 H 6.406698 4.867428 5.732643 4.897981 6.524118 36 H 6.152937 5.780641 4.320490 6.397098 6.580597 37 H 7.008956 4.632464 5.935245 5.357779 7.592185 38 H 3.678261 5.671201 5.128457 5.624172 3.141222 39 H 4.690863 7.285079 3.373465 7.429856 4.283893 40 H 5.049439 8.513266 2.162547 9.985747 6.330020 41 H 5.781466 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944901 5.170804 8.200662 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483303 6.223466 8.496764 1.081442 45 H 9.012258 2.731842 11.352534 2.165179 9.437337 46 H 7.364662 4.040699 8.865445 2.146876 7.026022 47 H 10.744814 5.071702 13.204323 3.408799 10.789320 48 H 9.427094 5.900528 11.158079 3.409678 8.775986 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727755 4.960287 6.829738 6.198002 7.037630 34 H 7.077637 6.511652 8.297121 7.818515 8.630019 35 H 6.236097 4.686388 7.176644 5.873424 7.026257 36 H 7.691765 6.364634 8.751142 7.605341 8.718683 37 H 6.518126 5.549333 7.615849 6.801270 7.744488 38 H 6.947425 5.280474 7.802314 6.356143 7.549518 39 H 8.816788 7.033958 9.704061 8.110292 9.394676 40 H 11.152613 10.246979 12.390327 11.578507 12.591280 41 H 11.227043 9.502890 12.162333 10.583591 11.874607 42 H 9.177483 8.521203 10.292811 9.710324 10.540683 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614915 8.149996 10.323751 8.968908 10.031452 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354993 3.255476 0.000000 34 H 9.991114 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541086 40 H 13.949174 4.494021 6.149578 4.651186 6.446162 41 H 13.019940 5.800372 6.602955 6.118750 5.556933 42 H 11.811267 4.913817 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667421 5.392692 5.923644 44 H 11.008166 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918575 7.088657 6.704775 46 H 4.597875 5.574036 4.486515 6.014024 3.823000 47 H 2.675311 8.954793 7.711367 9.131666 8.198083 48 H 2.675983 8.049678 6.697067 8.348075 6.086809 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943002 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359047 4.690386 43 H 6.815657 5.592483 6.666626 8.346203 9.352679 44 H 7.264373 8.337994 3.665573 4.669479 7.148535 45 H 8.005268 6.735979 7.466497 9.319492 11.188408 46 H 5.530232 4.930939 4.381885 6.019722 9.493512 47 H 9.738511 8.532593 8.828253 10.760031 13.291496 48 H 7.848812 7.210248 6.450175 8.087612 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663848 9.210667 2.258230 10.080962 0.000000 46 H 8.486110 7.980020 4.793834 7.413043 4.297529 47 H 13.212368 11.098816 4.705960 11.244835 2.453100 48 H 10.529130 10.123566 6.345223 8.946847 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685373345 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2528 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 719. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0073 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 0.000000513 -0.000002884 -0.000001911 2 9 0.000000390 -0.000002056 -0.000000386 3 9 -0.000000254 0.000001371 0.000000288 4 8 -0.000000255 0.000001333 0.000000592 5 7 0.000000054 -0.000000922 0.000002895 6 7 -0.000000076 -0.000000304 -0.000001250 7 7 -0.000000087 0.000000508 0.000003279 8 7 0.000000135 -0.000001049 0.000005013 9 7 -0.000000438 0.000002032 -0.000000538 10 6 0.000000006 0.000000066 0.000000131 11 6 0.000000107 -0.000000348 -0.000001427 12 6 0.000000249 -0.000001311 0.000001280 13 6 -0.000000056 0.000000461 0.000000152 14 6 -0.000000111 0.000001003 -0.000002542 15 6 0.000000430 -0.000000891 -0.000001690 16 6 0.000000145 -0.000000652 -0.000000066 17 6 -0.000000403 0.000001838 0.000000481 18 6 0.000000061 -0.000001127 -0.000001687 19 6 0.000000010 -0.000000377 -0.000000072 20 6 -0.000000369 0.000002190 0.000000582 21 6 0.000000031 -0.000001415 0.000003715 22 6 0.000000553 -0.000002602 -0.000001740 23 6 -0.000000193 0.000001088 0.000000180 24 6 0.000000181 -0.000000472 -0.000001274 25 6 -0.000000204 0.000000270 0.000004856 26 6 0.000000370 -0.000001285 -0.000001553 27 6 -0.000000185 0.000001046 -0.000000961 28 6 0.000000137 -0.000000639 -0.000001434 29 6 -0.000000227 0.000001688 -0.000000664 30 6 -0.000000180 0.000000827 -0.000000901 31 6 -0.000000162 0.000001539 -0.000000791 32 1 0.000000247 -0.000001205 -0.000001821 33 1 0.000000218 -0.000001305 0.000001313 34 1 0.000000365 -0.000002222 0.000000944 35 1 -0.000000294 0.000001848 -0.000002205 36 1 -0.000000202 0.000001435 -0.000002522 37 1 -0.000000031 0.000000643 -0.000003692 38 1 -0.000000308 0.000001433 0.000001686 39 1 -0.000000514 0.000002695 0.000000757 40 1 0.000000227 -0.000001239 -0.000000300 41 1 -0.000000618 0.000003294 0.000000816 42 1 0.000000434 -0.000002673 0.000003332 43 1 0.000000714 -0.000003498 -0.000001991 44 1 -0.000000335 0.000001129 0.000005653 45 1 0.000000475 -0.000002443 -0.000001955 46 1 -0.000000300 0.000001647 -0.000000652 47 1 0.000000266 -0.000001290 -0.000001607 48 1 -0.000000515 0.000002826 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000033 Search for a local minimum. Step number 157 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 157 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.20472344D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005618 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 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0.00001 0.00001 0.01057 D103 0.00373 -0.00000 0.00000 0.00001 0.00001 0.00373 D104 -3.13159 0.00000 0.00000 0.00001 0.00001 -3.13158 D105 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 0.00000 0.00000 -0.00001 -0.00001 3.13346 D112 -0.00513 -0.00000 0.00000 -0.00001 -0.00001 -0.00514 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.367533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717536 2.571044 2 9 0 -3.569023 -1.119684 1.742125 3 9 0 -7.011746 -1.113253 -1.426504 4 8 0 -0.871374 0.273052 -1.265555 5 7 0 -2.120328 2.042584 0.712798 6 7 0 1.547395 -1.021882 0.237522 7 7 0 -1.811948 2.737045 -0.404626 8 7 0 -3.473005 3.764856 0.721277 9 7 0 8.646046 0.961583 -1.665538 10 6 0 -1.558780 -0.215592 -0.141354 11 6 0 -0.888445 -1.567467 0.263008 12 6 0 -1.430075 0.804267 1.015042 13 6 0 -3.037042 -0.461445 -0.474260 14 6 0 -0.806244 -2.524849 -0.929101 15 6 0 0.476068 -1.387611 0.873753 16 6 0 -3.968786 -0.897414 0.469190 17 6 0 -3.518171 -0.259389 -1.770197 18 6 0 2.649624 -0.972640 1.061992 19 6 0 -5.304879 -1.123487 0.181530 20 6 0 -4.850657 -0.472868 -2.110418 21 6 0 -3.111908 2.667158 1.367483 22 6 0 2.402369 -1.318554 2.368232 23 6 0 -5.723344 -0.901803 -1.122328 24 6 0 3.944635 -0.566128 0.496870 25 6 0 -2.653387 3.757813 -0.355694 26 6 0 5.123537 -0.588547 1.258115 27 6 0 4.012521 -0.142247 -0.838884 28 6 0 6.332677 -0.196660 0.707965 29 6 0 5.216822 0.251362 -1.400555 30 6 0 6.386789 0.227283 -0.628469 31 6 0 7.632059 0.631942 -1.200406 32 1 0 -1.531293 -2.011215 1.029356 33 1 0 -0.370852 1.027315 1.166605 34 1 0 -1.849758 0.411564 1.941044 35 1 0 -0.150375 -2.115451 -1.698745 36 1 0 -1.797042 -2.689010 -1.360387 37 1 0 -0.407152 -3.490128 -0.606755 38 1 0 -1.063167 1.229301 -1.327852 39 1 0 -2.812914 0.067700 -2.525798 40 1 0 -5.990692 -1.460184 0.949710 41 1 0 -5.210850 -0.312644 -3.120346 42 1 0 -3.526570 2.297251 2.294908 43 1 0 3.085496 -1.356971 3.204663 44 1 0 -2.666581 4.519244 -1.123526 45 1 0 5.103925 -0.920324 2.290911 46 1 0 3.102720 -0.125441 -1.428241 47 1 0 7.237949 -0.218872 1.305204 48 1 0 5.257984 0.578795 -2.434029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678952 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.082001 3.627419 6.201765 2.933429 0.000000 6 N 2.562443 5.333960 8.719876 3.128345 4.803024 7 N 5.937865 4.750811 6.550338 2.774371 1.351300 8 N 7.162869 4.991000 6.397780 4.786301 2.189984 9 N 9.353280 12.851137 15.796472 9.550672 11.078802 10 C 3.865292 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386946 2.407376 1.449562 13 C 5.018819 2.372476 4.138827 2.419867 2.918841 14 C 3.914422 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229853 1.352618 3.591636 3.738087 3.481340 17 C 6.259748 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977697 4.400755 5.653844 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404428 4.111331 2.355449 4.135805 4.663983 21 C 5.965194 3.832686 6.107913 4.205309 1.342362 22 C 1.712523 6.007418 10.152227 5.143443 5.873031 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636238 11.137369 5.196566 6.605738 25 C 7.079829 5.387876 6.623384 4.018330 2.089938 26 C 4.704441 8.722211 12.439758 6.561266 7.726176 27 C 4.975673 8.068258 11.082536 4.920056 6.692760 28 C 6.079266 9.998255 13.545099 7.484234 8.744571 29 C 6.293514 9.431186 12.304500 6.089731 7.842736 30 C 6.767550 10.322413 13.489056 7.286213 8.801440 31 C 8.192395 11.712852 14.749164 8.511252 10.037894 32 H 2.768476 2.335639 6.072310 3.304541 4.108583 33 H 3.280480 3.894756 7.443636 2.595156 2.073012 34 H 3.418394 2.310879 6.349139 3.355398 2.059617 35 H 4.381663 4.951594 6.939519 2.532280 5.194758 36 H 4.783733 3.902342 5.447983 3.104781 5.175962 37 H 3.818118 4.597137 7.066979 3.848513 5.940294 38 H 5.212535 4.606712 6.393972 0.977280 2.437882 39 H 6.469522 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360014 5.195241 2.598711 4.755454 5.458152 42 H 5.871831 3.461620 6.134076 4.881019 2.132005 43 H 2.447239 6.817473 11.111319 6.188428 6.698281 44 H 8.013487 6.389355 7.120201 4.612275 3.131185 45 H 4.435786 8.692579 12.674616 7.055267 7.966122 46 H 4.905845 7.453314 10.162588 3.997335 6.046868 47 H 6.778646 10.853249 14.536711 8.521262 9.645853 48 H 7.116988 9.911667 12.426762 6.247227 8.153814 6 7 8 9 10 6 N 0.000000 7 N 5.082034 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612267 10.682312 12.665963 0.000000 10 C 3.231405 2.975143 4.500262 10.384958 0.000000 11 C 2.496324 4.452798 5.943369 10.050965 1.562185 12 C 3.578364 2.428357 3.609010 10.427774 1.547233 13 C 4.673093 3.425791 4.413728 11.829569 1.535099 14 C 3.026472 5.382754 7.028211 10.101649 2.553335 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522447 4.315646 4.695328 12.928531 2.577940 17 C 5.502026 3.708720 4.733290 12.225788 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442052 19 C 6.853256 5.239070 5.248142 14.226295 3.868046 20 C 6.837346 4.737828 5.279652 13.580005 3.844457 21 C 6.049375 2.198898 1.323978 12.262042 3.605419 22 C 2.314934 6.472796 7.941885 7.775206 4.817183 23 C 7.397787 5.390300 5.499146 14.499884 4.333218 24 C 2.453921 6.697901 8.592390 5.395662 5.551376 25 C 6.390929 1.323776 1.353400 11.713743 4.126992 26 C 3.744085 7.869257 9.650951 4.833085 6.837468 27 C 2.830062 6.511784 8.586772 4.834392 5.615276 28 C 4.878650 8.728080 10.575689 3.510943 7.937052 29 C 4.215346 7.521576 9.610407 3.512008 6.907418 30 C 5.072483 8.577196 10.561808 2.592094 7.972797 31 C 6.467295 9.708449 11.697456 1.163263 9.290395 32 H 3.329280 4.968002 6.101488 10.939754 2.143731 33 H 2.956700 2.732892 4.161227 9.451444 2.160266 34 H 4.061700 3.303249 3.920119 11.111788 2.194169 35 H 2.797757 5.289828 7.174565 9.319134 2.831701 36 H 4.064220 5.509607 6.985310 11.066979 2.767779 37 H 3.259646 6.386861 7.987360 10.143921 3.502204 38 H 3.785929 1.919977 4.054046 9.718772 1.934199 39 H 5.275928 3.553408 4.964694 11.525920 2.708999 40 H 7.584331 6.075595 5.804478 15.064480 4.730885 41 H 7.579721 5.313029 5.865508 13.991200 4.713960 42 H 6.402703 3.228132 2.152452 12.870187 4.015215 43 H 3.358864 7.333000 8.684138 7.746887 5.836770 44 H 7.093245 2.103200 2.150051 11.871237 4.960903 45 H 4.107995 8.274754 9.898404 5.633975 7.127707 46 H 2.448960 5.778890 7.936939 5.653883 4.836712 47 H 5.845269 9.672724 11.442710 3.493067 8.914875 48 H 4.844359 7.665537 9.815148 3.495149 7.235723 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821706 4.490066 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675612 4.450117 5.912661 4.279816 2.220806 19 C 4.439441 4.407390 2.451825 4.840975 5.828231 20 C 4.746621 4.806241 2.442609 4.686514 6.173818 21 C 4.908737 2.534391 3.631223 6.127587 5.436772 22 C 3.914510 4.585315 6.196902 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570815 7.049671 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573627 6.146578 26 C 6.171908 6.704389 8.343400 6.610255 4.731300 27 C 5.221579 5.827073 7.066200 5.376376 4.121960 28 C 7.363538 7.833036 9.447719 7.685351 5.978772 29 C 6.584062 7.093804 8.336210 6.648830 5.507582 30 C 7.546184 8.008583 9.450224 7.707420 6.308817 31 C 8.920649 9.330604 10.749535 9.013539 7.719387 32 H 1.094284 2.817337 2.632477 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767037 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467613 41 H 5.630705 5.713421 3.427732 5.394067 7.032028 42 H 5.101408 2.874431 3.939332 6.406798 5.623077 43 H 4.948723 5.464043 7.198745 5.796342 3.499028 44 H 6.490939 4.461331 5.036472 7.288203 6.982571 45 H 6.359221 6.877151 8.610000 6.919037 4.862484 46 H 4.568277 5.232611 6.222512 4.613707 3.713698 47 H 8.303202 8.733021 10.430762 8.661333 6.875692 48 H 7.046917 7.528417 8.586633 6.976551 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774565 4.309845 6.821781 4.537025 4.997880 22 C 6.661481 7.300768 1.373701 8.013824 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805584 1.470261 9.271655 9.174082 25 C 4.907326 4.345870 7.246305 5.580871 5.079932 26 C 9.131711 9.162867 2.511222 10.497478 10.528292 27 C 8.122967 7.588964 2.482009 9.424331 8.960023 28 C 10.328030 10.157973 3.780523 11.686267 11.536313 29 C 9.444101 8.757717 3.762024 10.728439 10.118426 30 C 10.474146 9.982415 4.273626 11.797278 11.356345 31 C 11.819733 11.200302 5.702437 13.128429 12.564510 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139577 4.492887 3.624091 5.471832 5.749615 34 H 2.893105 4.123965 4.788861 4.170148 5.118785 35 H 4.556733 3.846052 4.094835 5.575691 4.996018 36 H 3.357624 3.005542 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297248 5.496373 5.577598 38 H 4.024288 2.904980 4.934036 5.079957 4.225501 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706033 4.802246 7.096311 4.396612 5.369698 43 H 7.580033 8.340404 2.220076 8.921448 9.592405 44 H 5.794192 4.896808 7.949799 6.364291 5.537628 45 H 9.253825 9.553532 2.745282 10.622333 10.893375 46 H 7.362227 6.631068 2.669138 8.618305 7.990135 47 H 11.258342 11.187218 4.656184 12.625510 12.564449 48 H 9.784741 8.841047 4.629541 11.014218 10.168350 21 22 23 24 25 21 C 0.000000 22 C 6.877110 0.000000 23 C 5.075061 8.853524 0.000000 24 C 7.810691 2.539040 9.808378 0.000000 25 C 2.090242 7.664851 5.632441 7.934559 0.000000 26 C 8.856304 3.028205 11.109431 1.403498 9.054047 27 C 7.969836 3.776490 9.769561 1.403040 7.738105 28 C 9.891238 4.411626 12.214533 2.425657 9.875149 29 C 9.103068 4.958784 11.004291 2.426308 8.679120 30 C 10.008099 5.219716 12.172676 2.803570 9.708956 31 C 11.232497 6.624898 13.443409 4.232401 10.783089 32 H 4.949732 4.212608 4.840850 5.688375 6.038141 33 H 3.200441 3.825933 6.132690 4.648766 3.870786 34 H 2.647583 4.610464 5.110171 6.051157 4.137416 35 H 6.406698 4.867427 5.732641 4.897982 6.524116 36 H 6.152940 5.780639 4.320489 6.397099 6.580597 37 H 7.008958 4.632460 5.935246 5.357780 7.592184 38 H 3.678261 5.671203 5.128459 5.624167 3.141220 39 H 4.690865 7.285081 3.373465 7.429853 4.283893 40 H 5.049443 8.513268 2.162547 9.985746 6.330022 41 H 5.781469 9.439144 2.145188 9.847406 5.545497 42 H 1.081154 6.944907 5.170809 8.200657 3.149823 43 H 7.614240 1.080628 9.824749 2.948847 8.471832 44 H 3.135867 8.483308 6.223467 8.496756 1.081442 45 H 9.012361 2.731844 11.352546 2.165177 9.437446 46 H 7.364528 4.040695 8.865422 2.146876 7.025866 47 H 10.744886 5.071703 13.204333 3.408799 10.789400 48 H 9.426974 5.900524 11.158059 3.409678 8.775844 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809044 6.141436 8.077000 7.520691 8.393765 33 H 5.727799 4.960223 6.829770 6.197944 7.037616 34 H 7.077673 6.511606 8.297147 7.818472 8.630009 35 H 6.236073 4.686427 7.176627 5.873460 7.026265 36 H 7.691742 6.364667 8.751126 7.605372 8.718690 37 H 6.518085 5.549387 7.615819 6.801320 7.744498 38 H 6.947453 5.280421 7.802335 6.356093 7.549505 39 H 8.816796 7.033940 9.704068 8.110275 9.394671 40 H 11.152621 10.246965 12.390333 11.578493 12.591276 41 H 11.227047 9.502877 12.162336 10.583579 11.874603 42 H 9.177533 8.521132 10.292848 9.710253 10.540664 43 H 2.921153 4.322638 4.257229 5.323281 5.301066 44 H 9.614971 8.149903 10.323796 8.968813 10.031427 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398406 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354977 3.255477 0.000000 34 H 9.991102 2.608151 1.779345 0.000000 35 H 8.268179 3.059467 4.258616 4.745710 0.000000 36 H 9.998112 2.498179 4.714952 4.529435 1.776223 37 H 9.053883 2.475427 4.853186 4.878073 1.774293 38 H 8.716653 4.034417 2.596616 3.460216 3.486849 39 H 10.543836 4.313185 4.529720 4.582422 3.541084 40 H 13.949170 4.494020 6.149577 4.651185 6.446161 41 H 13.019936 5.800372 6.602955 6.118749 5.556930 42 H 11.811244 4.913820 3.583904 2.548084 6.842506 43 H 6.635634 5.145361 4.667423 5.392697 5.923645 44 H 11.008134 6.969267 4.765358 5.189587 7.119083 45 H 4.581515 6.841614 5.918660 7.088726 6.704726 46 H 4.597875 5.574047 4.486398 6.013941 3.823079 47 H 2.675311 8.954786 7.711423 9.131712 8.198052 48 H 2.675982 8.049688 6.696979 8.348007 6.086867 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819061 0.000000 39 H 3.160637 4.704100 2.417851 0.000000 40 H 4.943002 6.141594 6.058145 4.950946 0.000000 41 H 4.516487 6.284112 4.774296 2.499650 4.300041 42 H 6.419910 7.186388 4.509242 5.359050 4.690391 43 H 6.815657 5.592482 6.666626 8.346203 9.352682 44 H 7.264373 8.337992 3.665571 4.669478 7.148536 45 H 8.005221 6.735899 7.466549 9.319507 11.188423 46 H 5.530294 4.931040 4.381783 6.019689 9.493489 47 H 9.738481 8.532542 8.828291 10.760044 13.291508 48 H 7.848863 7.210328 6.450096 8.087585 11.922241 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609232 0.000000 44 H 5.814442 4.166837 9.292444 0.000000 45 H 11.663857 9.210768 2.258243 10.081074 0.000000 46 H 8.486089 7.979897 4.793826 7.412880 4.297529 47 H 13.212376 11.098886 4.705962 11.244919 2.453102 48 H 10.529112 10.123455 6.345214 8.946692 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739908 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688262742 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1622 718. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 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 0.000000504 -0.000002724 -0.000002017 2 9 0.000000338 -0.000002056 -0.000000490 3 9 -0.000000188 0.000001374 0.000000289 4 8 -0.000000152 0.000001263 0.000000509 5 7 0.000000313 -0.000001085 0.000002861 6 7 0.000000385 0.000000066 -0.000001401 7 7 -0.000000326 0.000000216 0.000003737 8 7 -0.000000091 -0.000000808 0.000004800 9 7 -0.000000216 0.000002102 -0.000000672 10 6 -0.000000053 0.000000158 0.000000279 11 6 0.000000027 -0.000000333 -0.000001484 12 6 0.000000131 -0.000001054 0.000001344 13 6 -0.000000112 0.000000379 0.000000139 14 6 -0.000000102 0.000000894 -0.000002601 15 6 -0.000000035 -0.000001305 -0.000001296 16 6 -0.000000086 -0.000000677 -0.000000045 17 6 -0.000000287 0.000001839 0.000000551 18 6 0.000000423 -0.000001239 -0.000001396 19 6 0.000000291 -0.000000348 -0.000000004 20 6 -0.000000521 0.000002176 0.000000552 21 6 0.000000413 -0.000001739 0.000003500 22 6 0.000000538 -0.000002585 -0.000002014 23 6 -0.000000263 0.000001069 0.000000257 24 6 0.000000053 -0.000000433 -0.000001345 25 6 -0.000000222 0.000000575 0.000004889 26 6 0.000000137 -0.000001286 -0.000001610 27 6 -0.000000141 0.000000996 -0.000000844 28 6 0.000000141 -0.000000685 -0.000001161 29 6 -0.000000465 0.000001604 -0.000000701 30 6 -0.000000073 0.000000901 -0.000001092 31 6 -0.000000393 0.000001451 -0.000000619 32 1 0.000000306 -0.000001135 -0.000001831 33 1 0.000000221 -0.000001387 0.000001308 34 1 0.000000421 -0.000002213 0.000000878 35 1 -0.000000261 0.000001880 -0.000002247 36 1 -0.000000184 0.000001459 -0.000002497 37 1 -0.000000044 0.000000648 -0.000003676 38 1 -0.000000377 0.000001416 0.000001688 39 1 -0.000000460 0.000002724 0.000000722 40 1 0.000000231 -0.000001234 -0.000000338 41 1 -0.000000636 0.000003306 0.000000761 42 1 0.000000404 -0.000002635 0.000003380 43 1 0.000000636 -0.000003489 -0.000002104 44 1 -0.000000346 0.000001177 0.000005632 45 1 0.000000532 -0.000002404 -0.000001971 46 1 -0.000000222 0.000001631 -0.000000663 47 1 0.000000307 -0.000001264 -0.000001587 48 1 -0.000000493 0.000002814 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000064 Search for a local minimum. Step number 158 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 158 DE= -9.09D-12 DEPred=-1.37D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.15203474D-12. 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=T Rises=F RFO-DIIS coefs: 0.35689 0.64311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50195 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 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1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 -0.00000 0.00000 2.11027 A73 2.07330 0.00000 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0.00565 D25 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 -0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 -0.00000 0.00000 3.13834 D30 -0.91888 0.00000 -0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 0.00000 0.00000 1.25047 D32 -2.98444 -0.00000 -0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 0.00000 0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 0.00000 0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 0.00000 0.00000 1.22853 D36 1.17730 -0.00000 -0.00000 0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 0.00000 0.00000 -2.93653 D38 -0.88826 -0.00000 -0.00000 0.00000 0.00000 -0.88826 D39 1.15918 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 -0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 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0.00000 1.06248 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93420 -0.00000 -0.00000 0.00000 -0.00000 1.93420 D64 -1.23864 -0.00000 -0.00000 0.00000 0.00000 -1.23864 D65 -2.16755 -0.00000 -0.00000 0.00000 -0.00000 -2.16755 D66 0.94280 0.00000 -0.00000 0.00000 0.00000 0.94280 D67 -0.10384 -0.00000 -0.00000 0.00000 -0.00000 -0.10384 D68 3.00651 0.00000 -0.00000 0.00000 0.00000 3.00651 D69 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 -0.00000 -0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 -0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12887 -0.00000 -0.00000 0.00000 -0.00000 -3.12887 D77 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13851 D78 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 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3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 -0.00001 0.00000 -0.00001 0.01056 D103 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00001 0.00000 -0.00001 -3.13158 D105 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13808 D106 -0.00161 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 -0.00000 0.00000 -0.00195 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13346 -0.00000 0.00001 -0.00000 0.00001 3.13347 D112 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.438006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571035 2 9 0 -3.569022 -1.119692 1.742120 3 9 0 -7.011747 -1.113242 -1.426505 4 8 0 -0.871375 0.273060 -1.265554 5 7 0 -2.120327 2.042580 0.712811 6 7 0 1.547396 -1.021881 0.237516 7 7 0 -1.811949 2.737049 -0.404609 8 7 0 -3.473007 3.764851 0.721301 9 7 0 8.646049 0.961572 -1.665540 10 6 0 -1.558780 -0.215591 -0.141356 11 6 0 -0.888445 -1.567468 0.262998 12 6 0 -1.430073 0.804261 1.015047 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806243 -2.524842 -0.929117 15 6 0 0.476068 -1.387615 0.873745 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518172 -0.259379 -1.770197 18 6 0 2.649623 -0.972642 1.061988 19 6 0 -5.304879 -1.123486 0.181527 20 6 0 -4.850659 -0.472855 -2.110418 21 6 0 -3.111907 2.667149 1.367501 22 6 0 2.402367 -1.318564 2.368226 23 6 0 -5.723345 -0.901795 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653389 3.757816 -0.355670 26 6 0 5.123525 -0.588482 1.258134 27 6 0 4.012534 -0.142311 -0.838905 28 6 0 6.332665 -0.196599 0.707985 29 6 0 5.216836 0.251295 -1.400576 30 6 0 6.386791 0.227278 -0.628471 31 6 0 7.632062 0.631934 -1.200408 32 1 0 -1.531293 -2.011220 1.029344 33 1 0 -0.370849 1.027309 1.166608 34 1 0 -1.849754 0.411554 1.941047 35 1 0 -0.150373 -2.115441 -1.698757 36 1 0 -1.797041 -2.688999 -1.360404 37 1 0 -0.407153 -3.490124 -0.606775 38 1 0 -1.063170 1.229308 -1.327847 39 1 0 -2.812916 0.067714 -2.525797 40 1 0 -5.990692 -1.460186 0.949706 41 1 0 -5.210853 -0.312626 -3.120344 42 1 0 -3.526568 2.297236 2.294924 43 1 0 3.085494 -1.356990 3.204656 44 1 0 -2.666585 4.519251 -1.123497 45 1 0 5.103904 -0.920202 2.290948 46 1 0 3.102742 -0.125553 -1.428278 47 1 0 7.237929 -0.218760 1.305239 48 1 0 5.258008 0.578677 -2.434066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128346 4.803022 7 N 5.937863 4.750810 6.550337 2.774373 1.351300 8 N 7.162865 4.990997 6.397777 4.786302 2.189984 9 N 9.353281 12.851139 15.796474 9.550675 11.078808 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914422 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024905 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977697 4.400756 5.653840 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832683 6.107911 4.205309 1.342362 22 C 1.712523 6.007416 10.152226 5.143443 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636237 11.137370 5.196568 6.605736 25 C 7.079827 5.387874 6.623382 4.018332 2.089938 26 C 4.704441 8.722201 12.439754 6.561256 7.726141 27 C 4.975674 8.068268 11.082543 4.920074 6.692799 28 C 6.079266 9.998247 13.545096 7.484225 8.744543 29 C 6.293515 9.431195 12.304507 6.089747 7.842772 30 C 6.767551 10.322414 13.489058 7.286216 8.801444 31 C 8.192396 11.712853 14.749167 8.511256 10.037899 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951597 6.939523 2.532281 5.194759 36 H 4.783734 3.902345 5.447985 3.104779 5.175962 37 H 3.818119 4.597137 7.066979 3.848513 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458153 42 H 5.871825 3.461617 6.134074 4.881019 2.132005 43 H 2.447239 6.817470 11.111317 6.188430 6.698279 44 H 8.013485 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692562 12.674609 7.055249 7.966060 46 H 4.905846 7.453332 10.162600 3.997371 6.046942 47 H 6.778647 10.853235 14.536705 8.521248 9.645806 48 H 7.116989 9.911682 12.426772 6.247252 8.153875 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682321 12.665974 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427777 1.547233 13 C 4.673093 3.425791 4.413726 11.829571 1.535099 14 C 3.026473 5.382755 7.028211 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315645 4.695325 12.928533 2.577940 17 C 5.502027 3.708720 4.733289 12.225791 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239069 5.248138 14.226297 3.868046 20 C 6.837348 4.737829 5.279650 13.580008 3.844457 21 C 6.049373 2.198898 1.323978 12.262050 3.605418 22 C 2.314934 6.472794 7.941882 7.775208 4.817182 23 C 7.397788 5.390299 5.499143 14.499886 4.333218 24 C 2.453921 6.697902 8.592389 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713755 4.126992 26 C 3.744088 7.869223 9.650910 4.833086 6.837457 27 C 2.830059 6.511829 8.586820 4.834392 5.615291 28 C 4.878651 8.728052 10.575655 3.510944 7.937043 29 C 4.215343 7.521618 9.610453 3.512008 6.907431 30 C 5.072483 8.577202 10.561815 2.592093 7.972799 31 C 6.467294 9.708457 11.697465 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956697 2.732893 4.161228 9.451447 2.160266 34 H 4.061697 3.303249 3.920119 11.111790 2.194169 35 H 2.797758 5.289831 7.174567 9.319129 2.831703 36 H 4.064221 5.509606 6.985309 11.066974 2.767778 37 H 3.259649 6.386862 7.987360 10.143917 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934198 39 H 5.275930 3.553409 4.964694 11.525923 2.708999 40 H 7.584332 6.075594 5.804474 15.064482 4.730885 41 H 7.579723 5.313030 5.865506 13.991204 4.713961 42 H 6.402701 3.228132 2.152452 12.870194 4.015214 43 H 3.358864 7.333001 8.684138 7.746891 5.836770 44 H 7.093246 2.103200 2.150051 11.871250 4.960903 45 H 4.108001 8.274692 9.898329 5.633974 7.127688 46 H 2.448954 5.778977 7.937028 5.653883 4.836741 47 H 5.845271 9.672676 11.442652 3.493067 8.914860 48 H 4.844356 7.665608 9.815227 3.495149 7.235744 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450113 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570813 7.049672 5.332995 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704362 8.343393 6.610272 4.731302 27 C 5.221576 5.827101 7.066211 5.376356 4.121959 28 C 7.363541 7.833015 9.447713 7.685365 5.978773 29 C 6.584059 7.093829 8.336220 6.648811 5.507581 30 C 7.546184 8.008584 9.450225 7.707418 6.308817 31 C 8.920648 9.330607 10.749538 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149369 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623075 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461332 5.036471 7.288204 6.982572 45 H 6.359228 6.877103 8.609986 6.919069 4.862489 46 H 4.568272 5.232667 6.222534 4.613666 3.713694 47 H 8.303206 8.732986 10.430751 8.661354 6.875694 48 H 7.046912 7.528459 8.586649 6.976521 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309845 6.821777 4.537022 4.997879 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907324 4.345871 7.246304 5.580868 5.079932 26 C 9.131703 9.162861 2.511223 10.497472 10.528288 27 C 8.122977 7.588975 2.482009 9.424339 8.960033 28 C 10.328024 10.157969 3.780524 11.686262 11.536310 29 C 9.444110 8.757727 3.762024 10.728446 10.118435 30 C 10.474147 9.982418 4.273626 11.797280 11.356347 31 C 11.819735 11.200305 5.702437 13.128430 12.564513 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749616 34 H 2.893106 4.123967 4.788856 4.170149 5.118786 35 H 4.556737 3.846055 4.094836 5.575695 4.996022 36 H 3.357627 3.005542 5.346652 4.139240 3.846869 37 H 4.534873 4.633542 4.297251 5.496373 5.577598 38 H 4.024287 2.904978 4.934037 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802245 7.096307 4.396610 5.369698 43 H 7.580031 8.340404 2.220076 8.921446 9.592405 44 H 5.794190 4.896808 7.949799 6.364289 5.537627 45 H 9.253812 9.553522 2.745284 10.622323 10.893367 46 H 7.362245 6.631088 2.669138 8.618320 7.990151 47 H 11.258331 11.187210 4.656185 12.625501 12.564442 48 H 9.784756 8.841063 4.629541 11.014230 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810689 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934559 0.000000 26 C 8.856265 3.028204 11.109426 1.403498 9.054008 27 C 7.969878 3.776493 9.769569 1.403040 7.738155 28 C 9.891206 4.411627 12.214530 2.425657 9.875117 29 C 9.103107 4.958786 11.004299 2.426308 8.679169 30 C 10.008104 5.219717 12.172678 2.803571 9.708964 31 C 11.232503 6.624899 13.443411 4.232401 10.783099 32 H 4.949730 4.212607 4.840850 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648763 3.870787 34 H 2.647583 4.610458 5.110172 6.051153 4.137416 35 H 6.406698 4.867427 5.732645 4.897982 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580597 37 H 7.008957 4.632462 5.935246 5.357783 7.592185 38 H 3.678261 5.671204 5.128456 5.624170 3.141222 39 H 4.690866 7.285080 3.373465 7.429855 4.283894 40 H 5.049440 8.513266 2.162547 9.985745 6.330019 41 H 5.781469 9.439144 2.145188 9.847408 5.545497 42 H 1.081154 6.944902 5.170807 8.200654 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471833 44 H 3.135867 8.483307 6.223465 8.496757 1.081442 45 H 9.012291 2.731843 11.352538 2.165178 9.437374 46 H 7.364606 4.040698 8.865436 2.146876 7.025958 47 H 10.744833 5.071702 13.204326 3.408799 10.789344 48 H 9.427041 5.900526 11.158071 3.409678 8.775925 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520687 8.393764 33 H 5.727766 4.960256 6.829744 6.197973 7.037618 34 H 7.077645 6.511630 8.297125 7.818493 8.630009 35 H 6.236089 4.686404 7.176639 5.873439 7.026262 36 H 7.691758 6.364648 8.751138 7.605354 8.718687 37 H 6.518114 5.549358 7.615842 6.801293 7.744497 38 H 6.947435 5.280452 7.802320 6.356121 7.549511 39 H 8.816791 7.033951 9.704064 8.110286 9.394674 40 H 11.152614 10.246973 12.390327 11.578501 12.591277 41 H 11.227045 9.502886 12.162335 10.583587 11.874607 42 H 9.177495 8.521170 10.292817 9.710289 10.540667 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614932 8.149956 10.323763 8.968866 10.031436 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354979 3.255477 0.000000 34 H 9.991103 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529435 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446164 41 H 13.019939 5.800371 6.602956 6.118750 5.556934 42 H 11.811249 4.913818 3.583905 2.548084 6.842507 43 H 6.635638 5.145359 4.667423 5.392693 5.923643 44 H 11.008146 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841623 5.918603 7.088679 6.704757 46 H 4.597875 5.574040 4.486464 6.013988 3.823032 47 H 2.675311 8.954791 7.711382 9.131677 8.198072 48 H 2.675983 8.049682 6.697026 8.348043 6.086833 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186386 4.509242 5.359050 4.690388 43 H 6.815657 5.592482 6.666629 8.346204 9.352679 44 H 7.264372 8.337993 3.665572 4.669480 7.148533 45 H 8.005251 6.735952 7.466517 9.319498 11.188412 46 H 5.530256 4.930981 4.381844 6.019710 9.493502 47 H 9.738501 8.532578 8.828266 10.760036 13.291499 48 H 7.848832 7.210283 6.450142 8.087602 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663852 9.210699 2.258235 10.081001 0.000000 46 H 8.486103 7.979968 4.793831 7.412977 4.297529 47 H 13.212372 11.098833 4.705961 11.244861 2.453101 48 H 10.529124 10.123516 6.345220 8.946781 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687520557 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3147 2909. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2253 2124. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 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 0.000000589 -0.000002848 -0.000001948 2 9 0.000000375 -0.000002054 -0.000000426 3 9 -0.000000273 0.000001368 0.000000271 4 8 -0.000000258 0.000001373 0.000000577 5 7 0.000000170 -0.000000834 0.000002679 6 7 0.000000092 -0.000000241 -0.000001364 7 7 -0.000000248 0.000000352 0.000003636 8 7 -0.000000020 -0.000000796 0.000004936 9 7 -0.000000337 0.000002063 -0.000000589 10 6 -0.000000035 0.000000103 0.000000195 11 6 0.000000083 -0.000000340 -0.000001455 12 6 0.000000165 -0.000001132 0.000001293 13 6 -0.000000103 0.000000408 0.000000178 14 6 -0.000000126 0.000000981 -0.000002531 15 6 0.000000180 -0.000000985 -0.000001544 16 6 0.000000164 -0.000000636 -0.000000112 17 6 -0.000000339 0.000001842 0.000000544 18 6 0.000000267 -0.000001143 -0.000001455 19 6 0.000000056 -0.000000372 -0.000000069 20 6 -0.000000393 0.000002194 0.000000547 21 6 0.000000278 -0.000001756 0.000003697 22 6 0.000000495 -0.000002583 -0.000001868 23 6 -0.000000194 0.000001072 0.000000247 24 6 0.000000097 -0.000000474 -0.000001336 25 6 -0.000000086 0.000000248 0.000004752 26 6 0.000000312 -0.000001280 -0.000001597 27 6 -0.000000143 0.000001036 -0.000000890 28 6 0.000000158 -0.000000637 -0.000001453 29 6 -0.000000255 0.000001679 -0.000000642 30 6 -0.000000121 0.000000839 -0.000000925 31 6 -0.000000342 0.000001482 -0.000000701 32 1 0.000000273 -0.000001203 -0.000001829 33 1 0.000000193 -0.000001339 0.000001312 34 1 0.000000389 -0.000002226 0.000000923 35 1 -0.000000277 0.000001860 -0.000002229 36 1 -0.000000200 0.000001437 -0.000002521 37 1 -0.000000025 0.000000634 -0.000003692 38 1 -0.000000297 0.000001403 0.000001672 39 1 -0.000000515 0.000002700 0.000000745 40 1 0.000000231 -0.000001239 -0.000000305 41 1 -0.000000622 0.000003297 0.000000803 42 1 0.000000380 -0.000002663 0.000003394 43 1 0.000000678 -0.000003493 -0.000002040 44 1 -0.000000357 0.000001166 0.000005653 45 1 0.000000488 -0.000002440 -0.000001943 46 1 -0.000000288 0.000001648 -0.000000665 47 1 0.000000254 -0.000001288 -0.000001610 48 1 -0.000000512 0.000002818 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000020 Search for a local minimum. Step number 159 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 159 DE= 2.46D-11 DEPred=-2.44D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.55335176D-13. 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=T Rises=F RFO-DIIS coefs: 0.68355 0.31645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50195 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 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0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 -0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12581 0.00000 -0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 0.00000 -0.00000 2.10988 A70 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 -0.00000 0.00000 2.07194 A72 2.11027 -0.00000 -0.00000 0.00000 -0.00000 2.11027 A73 2.07330 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.421457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717538 2.571039 2 9 0 -3.569023 -1.119691 1.742120 3 9 0 -7.011745 -1.113249 -1.426509 4 8 0 -0.871374 0.273061 -1.265552 5 7 0 -2.120330 2.042582 0.712810 6 7 0 1.547397 -1.021880 0.237519 7 7 0 -1.811951 2.737050 -0.404610 8 7 0 -3.473014 3.764850 0.721295 9 7 0 8.646050 0.961566 -1.665544 10 6 0 -1.558781 -0.215589 -0.141354 11 6 0 -0.888444 -1.567465 0.263002 12 6 0 -1.430076 0.804264 1.015048 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806242 -2.524842 -0.929111 15 6 0 0.476069 -1.387611 0.873749 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518170 -0.259381 -1.770198 18 6 0 2.649624 -0.972639 1.061989 19 6 0 -5.304878 -1.123489 0.181525 20 6 0 -4.850656 -0.472859 -2.110420 21 6 0 -3.111913 2.667149 1.367496 22 6 0 2.402368 -1.318556 2.368229 23 6 0 -5.723343 -0.901799 -1.122333 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653393 3.757816 -0.355674 26 6 0 5.123530 -0.588502 1.258127 27 6 0 4.012531 -0.142294 -0.838900 28 6 0 6.332670 -0.196620 0.707977 29 6 0 5.216833 0.251311 -1.400572 30 6 0 6.386792 0.227275 -0.628473 31 6 0 7.632063 0.631929 -1.200411 32 1 0 -1.531292 -2.011217 1.029349 33 1 0 -0.370853 1.027312 1.166611 34 1 0 -1.849758 0.411557 1.941048 35 1 0 -0.150373 -2.115441 -1.698752 36 1 0 -1.797040 -2.689001 -1.360398 37 1 0 -0.407150 -3.490123 -0.606768 38 1 0 -1.063170 1.229309 -1.327845 39 1 0 -2.812913 0.067712 -2.525797 40 1 0 -5.990692 -1.460190 0.949703 41 1 0 -5.210849 -0.312631 -3.120347 42 1 0 -3.526576 2.297237 2.294919 43 1 0 3.085495 -1.356978 3.204660 44 1 0 -2.666588 4.519250 -1.123502 45 1 0 5.103912 -0.920238 2.290936 46 1 0 3.102736 -0.125521 -1.428268 47 1 0 7.237937 -0.218797 1.305226 48 1 0 5.258002 0.578707 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081995 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128345 4.803025 7 N 5.937860 4.750811 6.550339 2.774373 1.351300 8 N 7.162864 4.990997 6.397776 4.786301 2.189985 9 N 9.353281 12.851141 15.796472 9.550675 11.078814 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653844 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832683 6.107910 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143442 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636240 11.137369 5.196567 6.605741 25 C 7.079824 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722207 12.439756 6.561259 7.726156 27 C 4.975673 8.068267 11.082540 4.920069 6.692793 28 C 6.079266 9.998252 13.545097 7.484228 8.744557 29 C 6.293515 9.431195 12.304504 6.089743 7.842768 30 C 6.767551 10.322417 13.489057 7.286216 8.801449 31 C 8.192396 11.712856 14.749165 8.511256 10.037905 32 H 2.768476 2.335639 6.072310 3.304541 4.108583 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951595 6.939519 2.532281 5.194759 36 H 4.783735 3.902342 5.447983 3.104781 5.175962 37 H 3.818121 4.597136 7.066978 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871826 3.461616 6.134072 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188427 6.698279 44 H 8.013482 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692570 12.674612 7.055254 7.966082 46 H 4.905846 7.453329 10.162595 3.997361 6.046926 47 H 6.778647 10.853242 14.536707 8.521253 9.645826 48 H 7.116989 9.911680 12.426768 6.247246 8.153864 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682326 12.665982 0.000000 10 C 3.231406 2.975143 4.500261 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427782 1.547233 13 C 4.673094 3.425792 4.413725 11.829572 1.535099 14 C 3.026472 5.382755 7.028210 10.101643 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928534 2.577940 17 C 5.502027 3.708721 4.733288 12.225789 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442052 19 C 6.853257 5.239071 5.248137 14.226297 3.868046 20 C 6.837347 4.737830 5.279649 13.580006 3.844457 21 C 6.049376 2.198897 1.323978 12.262058 3.605417 22 C 2.314934 6.472793 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499142 14.499885 4.333218 24 C 2.453921 6.697905 8.592395 5.395663 5.551378 25 C 6.390931 1.323776 1.353400 11.713761 4.126992 26 C 3.744087 7.869236 9.650929 4.833086 6.837462 27 C 2.830060 6.511821 8.586813 4.834392 5.615288 28 C 4.878650 8.728065 10.575673 3.510944 7.937048 29 C 4.215344 7.521612 9.610448 3.512008 6.907429 30 C 5.072482 8.577206 10.561822 2.592093 7.972800 31 C 6.467294 9.708462 11.697473 1.163263 9.290398 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451453 2.160266 34 H 4.061701 3.303249 3.920119 11.111796 2.194169 35 H 2.797757 5.289831 7.174566 9.319127 2.831702 36 H 4.064220 5.509608 6.985308 11.066972 2.767779 37 H 3.259647 6.386862 7.987359 10.143913 3.502204 38 H 3.785931 1.919978 4.054046 9.718780 1.934199 39 H 5.275929 3.553410 4.964692 11.525921 2.708999 40 H 7.584332 6.075596 5.804474 15.064483 4.730885 41 H 7.579722 5.313030 5.865505 13.991201 4.713961 42 H 6.402705 3.228132 2.152452 12.870203 4.015214 43 H 3.358863 7.332998 8.684138 7.746890 5.836769 44 H 7.093248 2.103200 2.150051 11.871256 4.960903 45 H 4.107999 8.274713 9.898357 5.633975 7.127695 46 H 2.448956 5.778956 7.937008 5.653883 4.836735 47 H 5.845271 9.672695 11.442678 3.493067 8.914866 48 H 4.844357 7.665594 9.815213 3.495148 7.235740 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570818 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704374 8.343396 6.610266 4.731302 27 C 5.221577 5.827098 7.066209 5.376360 4.121959 28 C 7.363540 7.833026 9.447716 7.685359 5.978773 29 C 6.584060 7.093827 8.336218 6.648814 5.507581 30 C 7.546184 8.008589 9.450226 7.707416 6.308817 31 C 8.920648 9.330612 10.749538 9.013534 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939329 6.406796 5.623077 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982572 45 H 6.359226 6.877121 8.609991 6.919059 4.862488 46 H 4.568273 5.232655 6.222528 4.613676 3.713695 47 H 8.303205 8.733001 10.430755 8.661346 6.875693 48 H 7.046914 7.528452 8.586645 6.976527 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774562 4.309843 6.821782 4.537022 4.997877 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805585 1.470261 9.271656 9.174083 25 C 4.907325 4.345870 7.246307 5.580869 5.079932 26 C 9.131707 9.162863 2.511223 10.497475 10.528289 27 C 8.122975 7.588972 2.482009 9.424337 8.960029 28 C 10.328027 10.157970 3.780524 11.686265 11.536310 29 C 9.444108 8.757723 3.762024 10.728445 10.118431 30 C 10.474149 9.982417 4.273626 11.797280 11.356346 31 C 11.819736 11.200303 5.702437 13.128431 12.564511 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624090 5.471833 5.749616 34 H 2.893106 4.123966 4.788860 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575692 4.996019 36 H 3.357624 3.005541 5.346651 4.139237 3.846868 37 H 4.534872 4.633542 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802243 7.096313 4.396608 5.369695 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537627 45 H 9.253818 9.553525 2.745284 10.622327 10.893370 46 H 7.362241 6.631081 2.669138 8.618315 7.990145 47 H 11.258336 11.187212 4.656184 12.625505 12.564444 48 H 9.784753 8.841058 4.629541 11.014227 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810695 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934563 0.000000 26 C 8.856283 3.028205 11.109428 1.403498 9.054024 27 C 7.969872 3.776492 9.769566 1.403040 7.738146 28 C 9.891224 4.411627 12.214531 2.425657 9.875133 29 C 9.103104 4.958785 11.004296 2.426308 8.679162 30 C 10.008111 5.219717 12.172678 2.803570 9.708969 31 C 11.232511 6.624899 13.443411 4.232401 10.783105 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825930 6.132690 4.648768 3.870787 34 H 2.647583 4.610461 5.110173 6.051159 4.137416 35 H 6.406697 4.867427 5.732642 4.897981 6.524118 36 H 6.152938 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632462 5.935245 5.357780 7.592185 38 H 3.678260 5.671202 5.128457 5.624170 3.141221 39 H 4.690864 7.285079 3.373465 7.429853 4.283894 40 H 5.049440 8.513268 2.162547 9.985747 6.330020 41 H 5.781467 9.439144 2.145188 9.847406 5.545497 42 H 1.081154 6.944905 5.170805 8.200662 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483306 6.223466 8.496761 1.081442 45 H 9.012317 2.731843 11.352541 2.165178 9.437399 46 H 7.364589 4.040697 8.865432 2.146876 7.025937 47 H 10.744857 5.071702 13.204329 3.408799 10.789367 48 H 9.427030 5.900526 11.158067 3.409678 8.775910 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520688 8.393764 33 H 5.727781 4.960253 6.829757 6.197971 7.037624 34 H 7.077658 6.511628 8.297137 7.818492 8.630015 35 H 6.236083 4.686409 7.176634 5.873443 7.026261 36 H 7.691752 6.364652 8.751132 7.605357 8.718686 37 H 6.518102 5.549363 7.615832 6.801297 7.744493 38 H 6.947442 5.280446 7.802327 6.356116 7.549512 39 H 8.816792 7.033947 9.704064 8.110282 9.394673 40 H 11.152618 10.246971 12.390331 11.578499 12.591278 41 H 11.227045 9.502882 12.162334 10.583583 11.874604 42 H 9.177514 8.521166 10.292835 9.710287 10.540675 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614948 8.149946 10.323778 8.968858 10.031440 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255476 0.000000 34 H 9.991109 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258617 4.745711 0.000000 36 H 9.998107 2.498180 4.714951 4.529435 1.776223 37 H 9.053876 2.475427 4.853186 4.878072 1.774293 38 H 8.716661 4.034416 2.596616 3.460217 3.486850 39 H 10.543838 4.313185 4.529720 4.582422 3.541084 40 H 13.949172 4.494021 6.149578 4.651186 6.446161 41 H 13.019937 5.800372 6.602956 6.118750 5.556931 42 H 11.811258 4.913817 3.583905 2.548084 6.842506 43 H 6.635637 5.145360 4.667421 5.392695 5.923644 44 H 11.008151 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841620 5.918624 7.088697 6.704747 46 H 4.597875 5.574042 4.486451 6.013979 3.823044 47 H 2.675311 8.954789 7.711399 9.131693 8.198065 48 H 2.675982 8.049684 6.697019 8.348038 6.086840 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666626 8.346202 9.352682 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005241 6.735934 7.466527 9.319500 11.188417 46 H 5.530266 4.930995 4.381829 6.019702 9.493499 47 H 9.738493 8.532564 8.828276 10.760037 13.291503 48 H 7.848839 7.210292 6.450133 8.087596 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814442 4.166836 9.292443 0.000000 45 H 11.663853 9.210726 2.258238 10.081026 0.000000 46 H 8.486097 7.979954 4.793829 7.412954 4.297529 47 H 13.212372 11.098858 4.705961 11.244884 2.453101 48 H 10.529118 10.123507 6.345218 8.946763 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687051844 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0073 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 0.000000548 -0.000002877 -0.000001929 2 9 0.000000395 -0.000002067 -0.000000352 3 9 -0.000000279 0.000001366 0.000000289 4 8 -0.000000281 0.000001382 0.000000590 5 7 0.000000208 -0.000000761 0.000002510 6 7 -0.000000054 -0.000000278 -0.000001316 7 7 -0.000000306 0.000000461 0.000003612 8 7 -0.000000070 -0.000000732 0.000004954 9 7 -0.000000470 0.000002019 -0.000000522 10 6 -0.000000009 0.000000081 0.000000178 11 6 0.000000083 -0.000000318 -0.000001419 12 6 0.000000180 -0.000001172 0.000001316 13 6 -0.000000094 0.000000448 0.000000037 14 6 -0.000000111 0.000000986 -0.000002549 15 6 0.000000399 -0.000000925 -0.000001642 16 6 0.000000221 -0.000000623 -0.000000112 17 6 -0.000000375 0.000001830 0.000000559 18 6 0.000000037 -0.000001142 -0.000001596 19 6 -0.000000007 -0.000000396 -0.000000020 20 6 -0.000000324 0.000002199 0.000000587 21 6 0.000000215 -0.000001797 0.000003870 22 6 0.000000528 -0.000002615 -0.000001753 23 6 -0.000000197 0.000001108 0.000000103 24 6 0.000000125 -0.000000477 -0.000001302 25 6 0.000000075 0.000000075 0.000004692 26 6 0.000000449 -0.000001254 -0.000001544 27 6 -0.000000172 0.000001049 -0.000001023 28 6 0.000000137 -0.000000627 -0.000001410 29 6 -0.000000263 0.000001661 -0.000000676 30 6 -0.000000252 0.000000790 -0.000000827 31 6 -0.000000027 0.000001585 -0.000000864 32 1 0.000000264 -0.000001210 -0.000001824 33 1 0.000000180 -0.000001332 0.000001313 34 1 0.000000382 -0.000002233 0.000000934 35 1 -0.000000289 0.000001853 -0.000002209 36 1 -0.000000198 0.000001436 -0.000002522 37 1 -0.000000030 0.000000638 -0.000003690 38 1 -0.000000287 0.000001390 0.000001684 39 1 -0.000000539 0.000002686 0.000000777 40 1 0.000000209 -0.000001247 -0.000000286 41 1 -0.000000625 0.000003293 0.000000824 42 1 0.000000366 -0.000002658 0.000003408 43 1 0.000000718 -0.000003499 -0.000001994 44 1 -0.000000370 0.000001166 0.000005665 45 1 0.000000462 -0.000002418 -0.000001924 46 1 -0.000000295 0.000001614 -0.000000657 47 1 0.000000248 -0.000001256 -0.000001609 48 1 -0.000000504 0.000002796 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005665 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000044 Search for a local minimum. Step number 160 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 160 DE= 1.14D-11 DEPred=-3.42D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.42209579D-12. 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=T Rises=F RFO-DIIS coefs: 0.33076 0.66924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 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-3.14003 D115 3.14010 0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.528750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717544 2.571037 2 9 0 -3.569024 -1.119693 1.742119 3 9 0 -7.011745 -1.113245 -1.426511 4 8 0 -0.871374 0.273061 -1.265551 5 7 0 -2.120329 2.042581 0.712812 6 7 0 1.547396 -1.021881 0.237518 7 7 0 -1.811949 2.737049 -0.404608 8 7 0 -3.473010 3.764851 0.721299 9 7 0 8.646048 0.961570 -1.665544 10 6 0 -1.558781 -0.215590 -0.141354 11 6 0 -0.888445 -1.567467 0.263001 12 6 0 -1.430075 0.804262 1.015049 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806243 -2.524842 -0.929113 15 6 0 0.476068 -1.387613 0.873748 16 6 0 -3.968787 -0.897416 0.469186 17 6 0 -3.518170 -0.259379 -1.770198 18 6 0 2.649624 -0.972640 1.061988 19 6 0 -5.304879 -1.123488 0.181524 20 6 0 -4.850656 -0.472855 -2.110420 21 6 0 -3.111910 2.667149 1.367500 22 6 0 2.402368 -1.318561 2.368227 23 6 0 -5.723343 -0.901796 -1.122333 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653390 3.757816 -0.355670 26 6 0 5.123527 -0.588488 1.258131 27 6 0 4.012532 -0.142306 -0.838904 28 6 0 6.332667 -0.196606 0.707981 29 6 0 5.216834 0.251299 -1.400576 30 6 0 6.386791 0.227277 -0.628473 31 6 0 7.632061 0.631932 -1.200411 32 1 0 -1.531293 -2.011219 1.029348 33 1 0 -0.370852 1.027310 1.166612 34 1 0 -1.849758 0.411555 1.941048 35 1 0 -0.150374 -2.115441 -1.698754 36 1 0 -1.797041 -2.689000 -1.360400 37 1 0 -0.407152 -3.490124 -0.606771 38 1 0 -1.063169 1.229309 -1.327844 39 1 0 -2.812913 0.067715 -2.525796 40 1 0 -5.990693 -1.460189 0.949702 41 1 0 -5.210849 -0.312626 -3.120347 42 1 0 -3.526573 2.297236 2.294922 43 1 0 3.085496 -1.356985 3.204658 44 1 0 -2.666584 4.519251 -1.123498 45 1 0 5.103907 -0.920213 2.290944 46 1 0 3.102739 -0.125544 -1.428275 47 1 0 7.237931 -0.218772 1.305233 48 1 0 5.258005 0.578685 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678952 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081996 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128344 4.803023 7 N 5.937861 4.750811 6.550338 2.774373 1.351300 8 N 7.162865 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851141 15.796471 9.550673 11.078810 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678392 2.967379 6.386946 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918842 14 C 3.914423 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977697 4.400754 5.653842 19 C 6.535791 2.334238 2.345053 4.868300 4.521905 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143441 5.873028 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636240 11.137369 5.196566 6.605738 25 C 7.079826 5.387876 6.623383 4.018331 2.089938 26 C 4.704442 8.722205 12.439755 6.561255 7.726147 27 C 4.975674 8.068269 11.082540 4.920071 6.692797 28 C 6.079267 9.998251 13.545096 7.484224 8.744548 29 C 6.293515 9.431196 12.304504 6.089744 7.842771 30 C 6.767551 10.322416 13.489056 7.286214 8.801446 31 C 8.192396 11.712856 14.749164 8.511254 10.037901 32 H 2.768475 2.335639 6.072311 3.304541 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951595 6.939520 2.532281 5.194759 36 H 4.783734 3.902342 5.447983 3.104780 5.175962 37 H 3.818120 4.597136 7.066978 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458152 42 H 5.871827 3.461618 6.134074 4.881019 2.132005 43 H 2.447239 6.817474 11.111319 6.188427 6.698280 44 H 8.013483 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692568 12.674611 7.055249 7.966067 46 H 4.905846 7.453332 10.162596 3.997366 6.046938 47 H 6.778647 10.853240 14.536705 8.521247 9.645813 48 H 7.116989 9.911682 12.426768 6.247248 8.153872 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682322 12.665977 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427780 1.547233 13 C 4.673093 3.425791 4.413726 11.829570 1.535099 14 C 3.026472 5.382755 7.028211 10.101644 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502026 3.708720 4.733289 12.225788 2.548383 18 C 1.377346 5.984842 7.748970 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226296 3.868046 20 C 6.837347 4.737829 5.279650 13.580004 3.844457 21 C 6.049375 2.198897 1.323978 12.262053 3.605418 22 C 2.314934 6.472793 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499144 14.499884 4.333218 24 C 2.453921 6.697902 8.592392 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713755 4.126992 26 C 3.744088 7.869226 9.650917 4.833085 6.837459 27 C 2.830059 6.511826 8.586818 4.834392 5.615289 28 C 4.878651 8.728055 10.575661 3.510943 7.937044 29 C 4.215343 7.521615 9.610452 3.512008 6.907430 30 C 5.072482 8.577203 10.561817 2.592093 7.972799 31 C 6.467294 9.708458 11.697468 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956700 2.732893 4.161228 9.451451 2.160266 34 H 4.061700 3.303249 3.920119 11.111794 2.194169 35 H 2.797757 5.289830 7.174566 9.319128 2.831702 36 H 4.064220 5.509607 6.985309 11.066973 2.767778 37 H 3.259648 6.386862 7.987360 10.143915 3.502204 38 H 3.785930 1.919978 4.054046 9.718777 1.934198 39 H 5.275928 3.553409 4.964693 11.525918 2.708999 40 H 7.584332 6.075595 5.804476 15.064482 4.730885 41 H 7.579721 5.313030 5.865505 13.991199 4.713960 42 H 6.402704 3.228132 2.152452 12.870199 4.015214 43 H 3.358864 7.332999 8.684139 7.746891 5.836769 44 H 7.093246 2.103200 2.150051 11.871250 4.960903 45 H 4.108000 8.274698 9.898339 5.633974 7.127690 46 H 2.448955 5.778970 7.937022 5.653883 4.836739 47 H 5.845271 9.672681 11.442661 3.493067 8.914862 48 H 4.844356 7.665603 9.815222 3.495149 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912661 4.279816 2.220806 19 C 4.439442 4.407390 2.451825 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908736 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570816 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704367 8.343394 6.610270 4.731302 27 C 5.221576 5.827101 7.066210 5.376357 4.121959 28 C 7.363540 7.833020 9.447714 7.685362 5.978773 29 C 6.584059 7.093830 8.336219 6.648812 5.507581 30 C 7.546184 8.008587 9.450225 7.707417 6.308817 31 C 8.920648 9.330610 10.749537 9.013535 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149369 5.092273 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101407 2.874431 3.939330 6.406797 5.623077 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359227 6.877110 8.609988 6.919066 4.862489 46 H 4.568272 5.232664 6.222531 4.613669 3.713694 47 H 8.303205 8.732992 10.430752 8.661351 6.875693 48 H 7.046913 7.528458 8.586647 6.976522 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824346 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774563 4.309844 6.821780 4.537023 4.997878 22 C 6.661481 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805584 1.470261 9.271656 9.174082 25 C 4.907325 4.345870 7.246304 5.580870 5.079932 26 C 9.131705 9.162860 2.511223 10.497474 10.528287 27 C 8.122976 7.588972 2.482009 9.424338 8.960029 28 C 10.328025 10.157967 3.780524 11.686263 11.536308 29 C 9.444109 8.757723 3.762024 10.728445 10.118431 30 C 10.474148 9.982415 4.273626 11.797280 11.356344 31 C 11.819735 11.200302 5.702437 13.128430 12.564510 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624089 5.471833 5.749615 34 H 2.893106 4.123966 4.788860 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575692 4.996019 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934036 5.079956 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153071 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706031 4.802245 7.096311 4.396610 5.369697 43 H 7.580033 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896808 7.949798 6.364290 5.537627 45 H 9.253815 9.553522 2.745284 10.622326 10.893367 46 H 7.362243 6.631083 2.669138 8.618317 7.990146 47 H 11.258333 11.187209 4.656185 12.625503 12.564441 48 H 9.784755 8.841059 4.629541 11.014228 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853524 0.000000 24 C 7.810692 2.539041 9.808378 0.000000 25 C 2.090242 7.664849 5.632440 7.934560 0.000000 26 C 8.856272 3.028205 11.109427 1.403498 9.054013 27 C 7.969877 3.776492 9.769567 1.403040 7.738151 28 C 9.891213 4.411627 12.214529 2.425657 9.875121 29 C 9.103107 4.958786 11.004296 2.426308 8.679166 30 C 10.008107 5.219717 12.172676 2.803570 9.708965 31 C 11.232507 6.624899 13.443409 4.232401 10.783100 32 H 4.949730 4.212607 4.840851 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648766 3.870787 34 H 2.647583 4.610462 5.110172 6.051158 4.137416 35 H 6.406698 4.867427 5.732642 4.897981 6.524118 36 H 6.152938 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632462 5.935245 5.357781 7.592185 38 H 3.678260 5.671202 5.128457 5.624168 3.141221 39 H 4.690865 7.285079 3.373465 7.429852 4.283893 40 H 5.049442 8.513269 2.162547 9.985747 6.330021 41 H 5.781468 9.439143 2.145188 9.847405 5.545497 42 H 1.081154 6.944905 5.170807 8.200659 3.149823 43 H 7.614240 1.080627 9.824749 2.948848 8.471832 44 H 3.135867 8.483305 6.223466 8.496757 1.081442 45 H 9.012301 2.731843 11.352539 2.165178 9.437382 46 H 7.364601 4.040697 8.865433 2.146876 7.025951 47 H 10.744843 5.071702 13.204327 3.408799 10.789351 48 H 9.427038 5.900526 11.158068 3.409678 8.775919 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727772 4.960258 6.829750 6.197974 7.037622 34 H 7.077652 6.511631 8.297132 7.818495 8.630013 35 H 6.236087 4.686405 7.176637 5.873440 7.026261 36 H 7.691756 6.364648 8.751136 7.605355 8.718686 37 H 6.518110 5.549359 7.615838 6.801294 7.744495 38 H 6.947435 5.280448 7.802321 6.356118 7.549509 39 H 8.816789 7.033947 9.704061 8.110281 9.394671 40 H 11.152617 10.246972 12.390330 11.578500 12.591278 41 H 11.227043 9.502881 12.162332 10.583582 11.874602 42 H 9.177504 8.521170 10.292825 9.710291 10.540672 43 H 2.921152 4.322642 4.257229 5.323285 5.301069 44 H 9.614936 8.149951 10.323766 8.968861 10.031435 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354983 3.255475 0.000000 34 H 9.991108 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258616 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053878 2.475426 4.853186 4.878072 1.774293 38 H 8.716658 4.034416 2.596617 3.460217 3.486850 39 H 10.543836 4.313185 4.529720 4.582422 3.541085 40 H 13.949172 4.494021 6.149578 4.651186 6.446162 41 H 13.019935 5.800373 6.602956 6.118750 5.556931 42 H 11.811254 4.913818 3.583905 2.548084 6.842506 43 H 6.635637 5.145360 4.667422 5.392696 5.923643 44 H 11.008146 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841622 5.918611 7.088687 6.704754 46 H 4.597875 5.574041 4.486462 6.013987 3.823035 47 H 2.675311 8.954790 7.711389 9.131685 8.198069 48 H 2.675982 8.049683 6.697027 8.348044 6.086835 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690389 43 H 6.815657 5.592482 6.666626 8.346202 9.352683 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005248 6.735946 7.466518 9.319497 11.188416 46 H 5.530259 4.930984 4.381838 6.019704 9.493501 47 H 9.738498 8.532573 8.828267 10.760034 13.291502 48 H 7.848834 7.210285 6.450138 8.087596 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814442 4.166837 9.292443 0.000000 45 H 11.663851 9.210710 2.258236 10.081008 0.000000 46 H 8.486098 7.979965 4.793830 7.412968 4.297529 47 H 13.212369 11.098844 4.705961 11.244867 2.453101 48 H 10.529118 10.123515 6.345219 8.946774 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687156996 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3426 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 761. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 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 0.000000577 -0.000002842 -0.000001987 2 9 0.000000381 -0.000002040 -0.000000471 3 9 -0.000000241 0.000001375 0.000000273 4 8 -0.000000251 0.000001345 0.000000556 5 7 0.000000035 -0.000000890 0.000002886 6 7 0.000000182 -0.000000216 -0.000001381 7 7 -0.000000082 0.000000299 0.000003498 8 7 0.000000081 -0.000000988 0.000004989 9 7 -0.000000284 0.000002075 -0.000000617 10 6 -0.000000023 0.000000089 0.000000182 11 6 0.000000091 -0.000000335 -0.000001486 12 6 0.000000162 -0.000001170 0.000001262 13 6 -0.000000085 0.000000408 0.000000280 14 6 -0.000000121 0.000000970 -0.000002541 15 6 0.000000088 -0.000001033 -0.000001444 16 6 0.000000051 -0.000000667 -0.000000085 17 6 -0.000000318 0.000001856 0.000000514 18 6 0.000000373 -0.000001126 -0.000001442 19 6 0.000000131 -0.000000349 -0.000000098 20 6 -0.000000472 0.000002179 0.000000530 21 6 0.000000238 -0.000001596 0.000003614 22 6 0.000000506 -0.000002570 -0.000001915 23 6 -0.000000204 0.000001048 0.000000335 24 6 0.000000107 -0.000000464 -0.000001340 25 6 -0.000000280 0.000000419 0.000004834 26 6 0.000000155 -0.000001296 -0.000001609 27 6 -0.000000157 0.000000986 -0.000000785 28 6 0.000000155 -0.000000646 -0.000001369 29 6 -0.000000314 0.000001663 -0.000000680 30 6 -0.000000054 0.000000877 -0.000001008 31 6 -0.000000396 0.000001467 -0.000000669 32 1 0.000000264 -0.000001202 -0.000001824 33 1 0.000000228 -0.000001330 0.000001314 34 1 0.000000386 -0.000002226 0.000000917 35 1 -0.000000281 0.000001862 -0.000002219 36 1 -0.000000202 0.000001438 -0.000002519 37 1 -0.000000028 0.000000641 -0.000003687 38 1 -0.000000304 0.000001436 0.000001678 39 1 -0.000000489 0.000002712 0.000000716 40 1 0.000000247 -0.000001229 -0.000000333 41 1 -0.000000620 0.000003302 0.000000785 42 1 0.000000423 -0.000002647 0.000003317 43 1 0.000000667 -0.000003492 -0.000002053 44 1 -0.000000336 0.000001148 0.000005640 45 1 0.000000500 -0.000002429 -0.000001968 46 1 -0.000000271 0.000001653 -0.000000670 47 1 0.000000289 -0.000001286 -0.000001596 48 1 -0.000000503 0.000002821 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000023 Search for a local minimum. Step number 161 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 161 DE= -3.87D-11 DEPred=-5.53D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.79751573D-13. 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: 0.83681 0.16319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 -0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 -0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 -0.00000 0.00000 0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 -0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 0.00000 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0.00000 -3.07328 D43 1.12529 0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13125 -0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09629 -0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 0.00000 -0.00000 0.00000 0.00000 1.12716 D55 -0.97565 0.00000 -0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 0.00000 -0.00000 0.00000 0.00000 -3.06429 D57 -1.07144 -0.00000 -0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 -0.00000 -0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 -0.00000 -0.00000 -0.00000 -0.00000 1.02030 D60 -3.11789 0.00000 -0.00000 -0.00000 -0.00000 -3.11789 D61 1.06248 0.00000 -0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 0.00000 -0.00000 -0.00000 -0.00000 -1.02615 D63 1.93419 0.00000 -0.00000 -0.00000 -0.00000 1.93419 D64 -1.23864 -0.00000 -0.00000 -0.00000 -0.00000 -1.23864 D65 -2.16755 0.00000 -0.00000 -0.00000 -0.00000 -2.16755 D66 0.94280 -0.00000 -0.00000 -0.00000 -0.00000 0.94280 D67 -0.10384 0.00000 -0.00000 -0.00000 -0.00000 -0.10384 D68 3.00651 -0.00000 -0.00000 -0.00000 -0.00000 3.00651 D69 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 -0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 -0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 0.00000 0.00000 0.00000 0.00000 -3.13851 D78 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 -0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D87 3.13933 0.00000 -0.00000 0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05954 0.00000 0.00000 0.00000 0.00000 -3.05954 D90 0.08261 0.00000 0.00000 -0.00000 0.00000 0.08261 D91 0.08559 0.00000 0.00000 -0.00000 0.00000 0.08559 D92 -3.05544 0.00000 0.00000 -0.00000 0.00000 -3.05544 D93 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 0.00000 0.00000 -0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 -0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 0.00000 -0.00000 0.00000 0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 -0.00000 -0.00000 0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 -0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.701009D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717540 2.571037 2 9 0 -3.569022 -1.119693 1.742119 3 9 0 -7.011745 -1.113247 -1.426508 4 8 0 -0.871374 0.273063 -1.265552 5 7 0 -2.120330 2.042581 0.712812 6 7 0 1.547397 -1.021880 0.237517 7 7 0 -1.811951 2.737050 -0.404608 8 7 0 -3.473013 3.764850 0.721300 9 7 0 8.646051 0.961565 -1.665544 10 6 0 -1.558781 -0.215589 -0.141354 11 6 0 -0.888444 -1.567465 0.263000 12 6 0 -1.430076 0.804263 1.015048 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806242 -2.524841 -0.929114 15 6 0 0.476069 -1.387612 0.873747 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518171 -0.259379 -1.770198 18 6 0 2.649624 -0.972639 1.061988 19 6 0 -5.304878 -1.123489 0.181525 20 6 0 -4.850657 -0.472856 -2.110419 21 6 0 -3.111913 2.667148 1.367499 22 6 0 2.402368 -1.318558 2.368227 23 6 0 -5.723343 -0.901798 -1.122332 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653393 3.757816 -0.355670 26 6 0 5.123528 -0.588491 1.258131 27 6 0 4.012534 -0.142305 -0.838904 28 6 0 6.332668 -0.196609 0.707981 29 6 0 5.216836 0.251299 -1.400576 30 6 0 6.386793 0.227274 -0.628473 31 6 0 7.632064 0.631928 -1.200410 32 1 0 -1.531292 -2.011218 1.029346 33 1 0 -0.370852 1.027311 1.166611 34 1 0 -1.849757 0.411555 1.941048 35 1 0 -0.150373 -2.115439 -1.698755 36 1 0 -1.797040 -2.688999 -1.360401 37 1 0 -0.407150 -3.490122 -0.606772 38 1 0 -1.063171 1.229311 -1.327845 39 1 0 -2.812914 0.067715 -2.525797 40 1 0 -5.990691 -1.460190 0.949703 41 1 0 -5.210851 -0.312627 -3.120346 42 1 0 -3.526575 2.297235 2.294922 43 1 0 3.085495 -1.356982 3.204658 44 1 0 -2.666589 4.519252 -1.123497 45 1 0 5.103907 -0.920216 2.290943 46 1 0 3.102740 -0.125541 -1.428274 47 1 0 7.237933 -0.218777 1.305233 48 1 0 5.258007 0.578686 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081995 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128346 4.803025 7 N 5.937860 4.750811 6.550338 2.774373 1.351300 8 N 7.162864 4.990997 6.397776 4.786301 2.189985 9 N 9.353281 12.851141 15.796473 9.550676 11.078815 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977698 4.400755 5.653843 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832683 6.107910 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143442 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636239 11.137370 5.196568 6.605740 25 C 7.079825 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722204 12.439755 6.561257 7.726149 27 C 4.975674 8.068269 11.082542 4.920073 6.692799 28 C 6.079266 9.998250 13.545097 7.484227 8.744551 29 C 6.293515 9.431196 12.304506 6.089746 7.842774 30 C 6.767551 10.322416 13.489058 7.286217 8.801450 31 C 8.192396 11.712856 14.749166 8.511257 10.037905 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951595 6.939520 2.532281 5.194759 36 H 4.783735 3.902343 5.447983 3.104780 5.175962 37 H 3.818121 4.597136 7.066978 3.848513 5.940294 38 H 5.212533 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871825 3.461616 6.134073 4.881018 2.132005 43 H 2.447239 6.817472 11.111317 6.188428 6.698279 44 H 8.013483 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692566 12.674611 7.055251 7.966070 46 H 4.905846 7.453332 10.162598 3.997368 6.046939 47 H 6.778647 10.853239 14.536706 8.521250 9.645817 48 H 7.116989 9.911682 12.426771 6.247251 8.153875 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682327 12.665984 0.000000 10 C 3.231406 2.975143 4.500261 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427782 1.547233 13 C 4.673094 3.425791 4.413725 11.829572 1.535099 14 C 3.026472 5.382755 7.028210 10.101643 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928534 2.577940 17 C 5.502027 3.708721 4.733288 12.225791 2.548383 18 C 1.377346 5.984844 7.748971 6.865691 4.442052 19 C 6.853257 5.239070 5.248137 14.226298 3.868046 20 C 6.837348 4.737829 5.279648 13.580007 3.844457 21 C 6.049376 2.198897 1.323978 12.262058 3.605417 22 C 2.314934 6.472793 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499142 14.499886 4.333218 24 C 2.453921 6.697905 8.592395 5.395663 5.551378 25 C 6.390931 1.323776 1.353400 11.713762 4.126992 26 C 3.744087 7.869230 9.650921 4.833086 6.837460 27 C 2.830059 6.511829 8.586821 4.834392 5.615291 28 C 4.878651 8.728060 10.575667 3.510944 7.937046 29 C 4.215343 7.521619 9.610456 3.512008 6.907431 30 C 5.072482 8.577207 10.561822 2.592093 7.972800 31 C 6.467294 9.708463 11.697474 1.163263 9.290399 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451453 2.160266 34 H 4.061700 3.303249 3.920119 11.111796 2.194169 35 H 2.797757 5.289831 7.174566 9.319127 2.831702 36 H 4.064220 5.509607 6.985308 11.066972 2.767778 37 H 3.259647 6.386862 7.987359 10.143913 3.502204 38 H 3.785932 1.919978 4.054046 9.718781 1.934198 39 H 5.275929 3.553410 4.964692 11.525922 2.708999 40 H 7.584332 6.075595 5.804474 15.064483 4.730885 41 H 7.579723 5.313030 5.865505 13.991202 4.713961 42 H 6.402704 3.228132 2.152452 12.870203 4.015214 43 H 3.358863 7.332999 8.684138 7.746891 5.836769 44 H 7.093248 2.103200 2.150051 11.871258 4.960903 45 H 4.108000 8.274702 9.898343 5.633975 7.127691 46 H 2.448955 5.778972 7.937023 5.653883 4.836740 47 H 5.845271 9.672687 11.442667 3.493067 8.914864 48 H 4.844356 7.665607 9.815226 3.495149 7.235743 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570817 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704369 8.343395 6.610269 4.731302 27 C 5.221576 5.827102 7.066211 5.376357 4.121959 28 C 7.363540 7.833022 9.447715 7.685361 5.978773 29 C 6.584059 7.093831 8.336220 6.648811 5.507581 30 C 7.546184 8.008589 9.450226 7.707416 6.308817 31 C 8.920648 9.330612 10.749539 9.013534 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359227 6.877112 8.609989 6.919064 4.862489 46 H 4.568272 5.232665 6.222532 4.613669 3.713695 47 H 8.303205 8.732994 10.430753 8.661350 6.875693 48 H 7.046913 7.528460 8.586649 6.976522 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309843 6.821781 4.537022 4.997877 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805586 1.470261 9.271656 9.174084 25 C 4.907325 4.345870 7.246306 5.580869 5.079932 26 C 9.131705 9.162862 2.511223 10.497474 10.528288 27 C 8.122977 7.588974 2.482009 9.424339 8.960031 28 C 10.328026 10.157970 3.780524 11.686264 11.536310 29 C 9.444110 8.757726 3.762024 10.728446 10.118433 30 C 10.474149 9.982418 4.273626 11.797280 11.356347 31 C 11.819736 11.200304 5.702437 13.128431 12.564513 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624090 5.471832 5.749616 34 H 2.893106 4.123966 4.788859 4.170149 5.118786 35 H 4.556735 3.846054 4.094835 5.575693 4.996020 36 H 3.357625 3.005542 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706029 4.802243 7.096311 4.396608 5.369696 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896807 7.949801 6.364289 5.537627 45 H 9.253815 9.553523 2.745284 10.622325 10.893368 46 H 7.362244 6.631085 2.669138 8.618318 7.990149 47 H 11.258334 11.187211 4.656184 12.625503 12.564443 48 H 9.784756 8.841061 4.629541 11.014229 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075057 8.853523 0.000000 24 C 7.810694 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934563 0.000000 26 C 8.856276 3.028205 11.109427 1.403498 9.054017 27 C 7.969879 3.776492 9.769568 1.403040 7.738155 28 C 9.891217 4.411627 12.214531 2.425657 9.875127 29 C 9.103110 4.958786 11.004298 2.426308 8.679170 30 C 10.008111 5.219717 12.172678 2.803570 9.708970 31 C 11.232511 6.624899 13.443411 4.232401 10.783106 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825929 6.132690 4.648768 3.870787 34 H 2.647582 4.610460 5.110172 6.051158 4.137416 35 H 6.406698 4.867427 5.732643 4.897981 6.524118 36 H 6.152938 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632462 5.935245 5.357780 7.592185 38 H 3.678260 5.671202 5.128457 5.624171 3.141221 39 H 4.690864 7.285080 3.373465 7.429854 4.283894 40 H 5.049440 8.513267 2.162547 9.985746 6.330020 41 H 5.781467 9.439144 2.145188 9.847407 5.545497 42 H 1.081154 6.944904 5.170805 8.200660 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471832 44 H 3.135867 8.483306 6.223466 8.496761 1.081442 45 H 9.012304 2.731843 11.352539 2.165178 9.437387 46 H 7.364603 4.040697 8.865435 2.146876 7.025953 47 H 10.744847 5.071702 13.204328 3.408799 10.789357 48 H 9.427041 5.900526 11.158070 3.409678 8.775924 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077001 7.520687 8.393764 33 H 5.727775 4.960258 6.829752 6.197976 7.037624 34 H 7.077653 6.511631 8.297132 7.818495 8.630014 35 H 6.236086 4.686405 7.176636 5.873439 7.026261 36 H 7.691755 6.364648 8.751135 7.605355 8.718685 37 H 6.518108 5.549358 7.615836 6.801293 7.744493 38 H 6.947439 5.280451 7.802324 6.356121 7.549513 39 H 8.816792 7.033950 9.704064 8.110284 9.394674 40 H 11.152616 10.246973 12.390329 11.578501 12.591278 41 H 11.227045 9.502884 12.162335 10.583585 11.874606 42 H 9.177506 8.521172 10.292828 9.710293 10.540675 43 H 2.921151 4.322642 4.257229 5.323285 5.301068 44 H 9.614941 8.149956 10.323773 8.968867 10.031442 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255476 0.000000 34 H 9.991109 2.608151 1.779345 0.000000 35 H 8.268173 3.059467 4.258616 4.745711 0.000000 36 H 9.998107 2.498180 4.714951 4.529435 1.776223 37 H 9.053876 2.475426 4.853186 4.878072 1.774293 38 H 8.716662 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313184 4.529720 4.582422 3.541085 40 H 13.949172 4.494020 6.149578 4.651186 6.446162 41 H 13.019938 5.800372 6.602956 6.118750 5.556932 42 H 11.811258 4.913817 3.583905 2.548084 6.842506 43 H 6.635637 5.145360 4.667422 5.392694 5.923644 44 H 11.008153 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841621 5.918613 7.088688 6.704753 46 H 4.597875 5.574041 4.486462 6.013987 3.823035 47 H 2.675311 8.954790 7.711392 9.131686 8.198069 48 H 2.675982 8.049683 6.697028 8.348044 6.086835 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943002 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666627 8.346203 9.352680 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005247 6.735943 7.466521 9.319499 11.188415 46 H 5.530259 4.930984 4.381840 6.019707 9.493501 47 H 9.738497 8.532571 8.828271 10.760037 13.291501 48 H 7.848834 7.210284 6.450141 8.087600 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663853 9.210713 2.258236 10.081013 0.000000 46 H 8.486101 7.979966 4.793830 7.412971 4.297529 47 H 13.212372 11.098848 4.705961 11.244874 2.453101 48 H 10.529122 10.123517 6.345219 8.946779 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686911690 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 834. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2266 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 834. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2255 2126. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0073 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 0.000000583 -0.000002879 -0.000001968 2 9 0.000000365 -0.000002053 -0.000000399 3 9 -0.000000252 0.000001395 0.000000269 4 8 -0.000000259 0.000001340 0.000000591 5 7 0.000000079 -0.000000869 0.000002749 6 7 0.000000026 -0.000000219 -0.000001360 7 7 -0.000000175 0.000000316 0.000003505 8 7 0.000000090 -0.000000857 0.000004972 9 7 -0.000000380 0.000002117 -0.000000580 10 6 -0.000000029 0.000000094 0.000000176 11 6 0.000000094 -0.000000329 -0.000001442 12 6 0.000000163 -0.000001178 0.000001283 13 6 -0.000000076 0.000000409 0.000000176 14 6 -0.000000118 0.000000974 -0.000002542 15 6 0.000000229 -0.000000983 -0.000001533 16 6 0.000000123 -0.000000649 -0.000000117 17 6 -0.000000336 0.000001832 0.000000532 18 6 0.000000228 -0.000001119 -0.000001507 19 6 0.000000061 -0.000000349 -0.000000072 20 6 -0.000000401 0.000002185 0.000000555 21 6 0.000000217 -0.000001631 0.000003709 22 6 0.000000509 -0.000002622 -0.000001836 23 6 -0.000000208 0.000001063 0.000000247 24 6 0.000000113 -0.000000480 -0.000001342 25 6 -0.000000156 0.000000298 0.000004794 26 6 0.000000308 -0.000001262 -0.000001568 27 6 -0.000000147 0.000000985 -0.000000907 28 6 0.000000157 -0.000000585 -0.000001443 29 6 -0.000000240 0.000001648 -0.000000653 30 6 -0.000000092 0.000000858 -0.000000947 31 6 -0.000000327 0.000001441 -0.000000703 32 1 0.000000271 -0.000001202 -0.000001823 33 1 0.000000212 -0.000001331 0.000001317 34 1 0.000000381 -0.000002220 0.000000926 35 1 -0.000000283 0.000001852 -0.000002220 36 1 -0.000000198 0.000001441 -0.000002519 37 1 -0.000000032 0.000000642 -0.000003689 38 1 -0.000000291 0.000001427 0.000001666 39 1 -0.000000508 0.000002695 0.000000747 40 1 0.000000224 -0.000001229 -0.000000313 41 1 -0.000000616 0.000003298 0.000000802 42 1 0.000000393 -0.000002658 0.000003371 43 1 0.000000695 -0.000003502 -0.000002024 44 1 -0.000000337 0.000001150 0.000005646 45 1 0.000000485 -0.000002415 -0.000001938 46 1 -0.000000286 0.000001619 -0.000000671 47 1 0.000000252 -0.000001256 -0.000001600 48 1 -0.000000512 0.000002799 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000063 Search for a local minimum. Step number 162 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 162 Trust test= 0.00D+00 RLast= 6.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.91208370D-12. 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=T Rises=F RFO-DIIS coefs: 0.11848 0.88152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.075509D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717550 2.571036 2 9 0 -3.569022 -1.119691 1.742121 3 9 0 -7.011748 -1.113242 -1.426504 4 8 0 -0.871374 0.273057 -1.265555 5 7 0 -2.120324 2.042581 0.712808 6 7 0 1.547395 -1.021882 0.237518 7 7 0 -1.811945 2.737047 -0.404612 8 7 0 -3.473002 3.764853 0.721296 9 7 0 8.646045 0.961581 -1.665539 10 6 0 -1.558780 -0.215592 -0.141356 11 6 0 -0.888446 -1.567469 0.263000 12 6 0 -1.430072 0.804261 1.015045 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806244 -2.524845 -0.929114 15 6 0 0.476068 -1.387617 0.873747 16 6 0 -3.968786 -0.897414 0.469188 17 6 0 -3.518172 -0.259381 -1.770197 18 6 0 2.649623 -0.972643 1.061988 19 6 0 -5.304879 -1.123485 0.181528 20 6 0 -4.850659 -0.472856 -2.110417 21 6 0 -3.111904 2.667151 1.367497 22 6 0 2.402367 -1.318566 2.368226 23 6 0 -5.723345 -0.901795 -1.122329 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653384 3.757816 -0.355675 26 6 0 5.123526 -0.588491 1.258131 27 6 0 4.012530 -0.142301 -0.838902 28 6 0 6.332666 -0.196606 0.707982 29 6 0 5.216832 0.251307 -1.400573 30 6 0 6.386789 0.227282 -0.628470 31 6 0 7.632059 0.631940 -1.200407 32 1 0 -1.531294 -2.011220 1.029346 33 1 0 -0.370849 1.027307 1.166608 34 1 0 -1.849755 0.411555 1.941046 35 1 0 -0.150374 -2.115445 -1.698755 36 1 0 -1.797042 -2.689002 -1.360401 37 1 0 -0.407155 -3.490127 -0.606771 38 1 0 -1.063169 1.229305 -1.327848 39 1 0 -2.812915 0.067711 -2.525797 40 1 0 -5.990692 -1.460184 0.949707 41 1 0 -5.210853 -0.312628 -3.120344 42 1 0 -3.526566 2.297240 2.294920 43 1 0 3.085495 -1.356992 3.204657 44 1 0 -2.666578 4.519250 -1.123503 45 1 0 5.103907 -0.920220 2.290943 46 1 0 3.102737 -0.125537 -1.428272 47 1 0 7.237930 -0.218773 1.305234 48 1 0 5.258002 0.578696 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.081999 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333959 8.719876 3.128345 4.803020 7 N 5.937864 4.750812 6.550339 2.774372 1.351300 8 N 7.162868 4.990999 6.397779 4.786302 2.189984 9 N 9.353281 12.851136 15.796472 9.550672 11.078800 10 C 3.865292 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678395 2.967378 6.386946 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419867 2.918842 14 C 3.914421 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305044 16 C 5.229851 1.352618 3.591635 3.738087 3.481341 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977697 4.400755 5.653839 19 C 6.535789 2.334238 2.345053 4.868300 4.521905 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965192 3.832685 6.107912 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143444 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636236 11.137369 5.196566 6.605733 25 C 7.079829 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722202 12.439755 6.561256 7.726143 27 C 4.975673 8.068265 11.082541 4.920069 6.692789 28 C 6.079266 9.998247 13.545096 7.484225 8.744542 29 C 6.293515 9.431192 12.304505 6.089742 7.842761 30 C 6.767551 10.322413 13.489056 7.286213 8.801438 31 C 8.192396 11.712852 14.749165 8.511253 10.037892 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280479 3.894757 7.443636 2.595156 2.073012 34 H 3.418392 2.310880 6.349139 3.355398 2.059616 35 H 4.381662 4.951596 6.939523 2.532281 5.194758 36 H 4.783733 3.902345 5.447985 3.104779 5.175962 37 H 3.818118 4.597137 7.066979 3.848513 5.940294 38 H 5.212536 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871829 3.461619 6.134075 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188430 6.698280 44 H 8.013487 6.389355 7.120202 4.612276 3.131186 45 H 4.435788 8.692565 12.674610 7.055251 7.966066 46 H 4.905846 7.453328 10.162597 3.997364 6.046927 47 H 6.778647 10.853236 14.536705 8.521248 9.645808 48 H 7.116989 9.911678 12.426769 6.247245 8.153860 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953508 2.254588 0.000000 9 N 7.612266 10.682311 12.665964 0.000000 10 C 3.231404 2.975143 4.500262 10.384957 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427772 1.547233 13 C 4.673093 3.425792 4.413727 11.829569 1.535099 14 C 3.026474 5.382755 7.028211 10.101647 2.553336 15 C 1.298573 4.886927 6.493561 8.872161 2.558257 16 C 5.522447 4.315646 4.695327 12.928531 2.577940 17 C 5.502027 3.708721 4.733290 12.225788 2.548383 18 C 1.377346 5.984840 7.748966 6.865691 4.442051 19 C 6.853256 5.239071 5.248140 14.226295 3.868046 20 C 6.837348 4.737830 5.279651 13.580005 3.844457 21 C 6.049371 2.198897 1.323978 12.262041 3.605418 22 C 2.314934 6.472794 7.941883 7.775207 4.817182 23 C 7.397788 5.390301 5.499145 14.499884 4.333218 24 C 2.453921 6.697898 8.592386 5.395662 5.551376 25 C 6.390926 1.323776 1.353400 11.713743 4.126992 26 C 3.744087 7.869223 9.650911 4.833086 6.837458 27 C 2.830059 6.511818 8.586808 4.834392 5.615287 28 C 4.878651 8.728051 10.575654 3.510944 7.937043 29 C 4.215343 7.521605 9.610440 3.512008 6.907427 30 C 5.072482 8.577195 10.561807 2.592093 7.972797 31 C 6.467294 9.708448 11.697456 1.163263 9.290394 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956695 2.732892 4.161228 9.451442 2.160266 34 H 4.061696 3.303249 3.920119 11.111786 2.194168 35 H 2.797758 5.289830 7.174567 9.319130 2.831703 36 H 4.064221 5.509607 6.985310 11.066975 2.767778 37 H 3.259650 6.386862 7.987360 10.143921 3.502204 38 H 3.785929 1.919978 4.054046 9.718773 1.934199 39 H 5.275929 3.553410 4.964694 11.525920 2.708999 40 H 7.584331 6.075596 5.804477 15.064480 4.730885 41 H 7.579723 5.313031 5.865507 13.991201 4.713961 42 H 6.402700 3.228132 2.152452 12.870186 4.015215 43 H 3.358863 7.333001 8.684139 7.746891 5.836770 44 H 7.093243 2.103200 2.150051 11.871237 4.960903 45 H 4.108000 8.274697 9.898336 5.633975 7.127690 46 H 2.448955 5.778959 7.937010 5.653882 4.836735 47 H 5.845271 9.672678 11.442654 3.493067 8.914861 48 H 4.844356 7.665591 9.815208 3.495148 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450113 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941258 5.570811 7.049671 5.332995 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171911 6.704364 8.343393 6.610271 4.731302 27 C 5.221576 5.827094 7.066208 5.376360 4.121959 28 C 7.363540 7.833015 9.447713 7.685364 5.978773 29 C 6.584059 7.093822 8.336217 6.648815 5.507581 30 C 7.546184 8.008581 9.450224 7.707419 6.308817 31 C 8.920648 9.330603 10.749535 9.013537 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147217 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874431 3.939331 6.406798 5.623076 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036473 7.288204 6.982571 45 H 6.359227 6.877109 8.609988 6.919066 4.862489 46 H 4.568272 5.232656 6.222529 4.613672 3.713694 47 H 8.303205 8.732988 10.430751 8.661352 6.875693 48 H 7.046913 7.528449 8.586645 6.976526 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824347 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774564 4.309845 6.821776 4.537024 4.997879 22 C 6.661480 7.300768 1.373701 8.013823 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805585 1.470261 9.271654 9.174083 25 C 4.907326 4.345872 7.246302 5.580871 5.079934 26 C 9.131703 9.162861 2.511223 10.497472 10.528288 27 C 8.122974 7.588972 2.482009 9.424337 8.960030 28 C 10.328024 10.157968 3.780524 11.686262 11.536309 29 C 9.444107 8.757724 3.762024 10.728444 10.118432 30 C 10.474146 9.982416 4.273626 11.797278 11.356346 31 C 11.819733 11.200302 5.702437 13.128428 12.564511 32 H 2.737830 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624085 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170148 5.118785 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357627 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297252 5.496373 5.577598 38 H 4.024288 2.904979 4.934036 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802245 7.096307 4.396611 5.369698 43 H 7.580032 8.340404 2.220076 8.921446 9.592405 44 H 5.794193 4.896809 7.949796 6.364292 5.537629 45 H 9.253814 9.553523 2.745284 10.622324 10.893368 46 H 7.362241 6.631084 2.669138 8.618316 7.990148 47 H 11.258331 11.187210 4.656184 12.625502 12.564443 48 H 9.784752 8.841059 4.629541 11.014227 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075060 8.853523 0.000000 24 C 7.810686 2.539041 9.808378 0.000000 25 C 2.090242 7.664849 5.632441 7.934555 0.000000 26 C 8.856267 3.028205 11.109427 1.403498 9.054009 27 C 7.969867 3.776492 9.769567 1.403040 7.738142 28 C 9.891206 4.411627 12.214529 2.425657 9.875115 29 C 9.103096 4.958786 11.004297 2.426308 8.679154 30 C 10.008097 5.219717 12.172677 2.803570 9.708955 31 C 11.232495 6.624899 13.443409 4.232401 10.783089 32 H 4.949731 4.212607 4.840850 5.688375 6.038141 33 H 3.200442 3.825930 6.132690 4.648761 3.870787 34 H 2.647583 4.610460 5.110172 6.051153 4.137416 35 H 6.406698 4.867426 5.732645 4.897983 6.524118 36 H 6.152940 5.780640 4.320491 6.397100 6.580597 37 H 7.008957 4.632462 5.935246 5.357784 7.592185 38 H 3.678260 5.671204 5.128457 5.624167 3.141221 39 H 4.690865 7.285081 3.373465 7.429854 4.283895 40 H 5.049442 8.513266 2.162547 9.985745 6.330022 41 H 5.781469 9.439144 2.145188 9.847407 5.545499 42 H 1.081154 6.944903 5.170808 8.200652 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471833 44 H 3.135867 8.483306 6.223468 8.496752 1.081442 45 H 9.012299 2.731843 11.352539 2.165178 9.437381 46 H 7.364591 4.040697 8.865433 2.146876 7.025939 47 H 10.744836 5.071702 13.204327 3.408799 10.789346 48 H 9.427025 5.900526 11.158068 3.409678 8.775905 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727768 4.960248 6.829744 6.197965 7.037614 34 H 7.077648 6.511624 8.297126 7.818487 8.630007 35 H 6.236087 4.686408 7.176638 5.873443 7.026263 36 H 7.691757 6.364651 8.751137 7.605358 8.718688 37 H 6.518112 5.549364 7.615841 6.801299 7.744499 38 H 6.947435 5.280445 7.802320 6.356114 7.549506 39 H 8.816791 7.033949 9.704063 8.110282 9.394672 40 H 11.152615 10.246970 12.390327 11.578498 12.591276 41 H 11.227045 9.502884 12.162334 10.583584 11.874605 42 H 9.177498 8.521161 10.292818 9.710279 10.540662 43 H 2.921152 4.322642 4.257229 5.323285 5.301069 44 H 9.614932 8.149942 10.323760 8.968850 10.031426 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354975 3.255476 0.000000 34 H 9.991100 2.608151 1.779345 0.000000 35 H 8.268176 3.059467 4.258615 4.745711 0.000000 36 H 9.998110 2.498180 4.714950 4.529435 1.776223 37 H 9.053883 2.475426 4.853185 4.878072 1.774293 38 H 8.716655 4.034416 2.596617 3.460216 3.486850 39 H 10.543837 4.313184 4.529720 4.582422 3.541087 40 H 13.949169 4.494020 6.149577 4.651185 6.446164 41 H 13.019937 5.800371 6.602956 6.118749 5.556934 42 H 11.811242 4.913819 3.583905 2.548084 6.842507 43 H 6.635637 5.145360 4.667423 5.392695 5.923643 44 H 11.008134 6.969267 4.765359 5.189588 7.119085 45 H 4.581514 6.841622 5.918609 7.088685 6.704753 46 H 4.597874 5.574041 4.486452 6.013979 3.823039 47 H 2.675311 8.954790 7.711385 9.131680 8.198070 48 H 2.675982 8.049683 6.697016 8.348035 6.086839 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417850 0.000000 40 H 4.943004 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359050 4.690390 43 H 6.815656 5.592481 6.666629 8.346204 9.352679 44 H 7.264373 8.337993 3.665572 4.669480 7.148537 45 H 8.005248 6.735946 7.466520 9.319499 11.188413 46 H 5.530262 4.930991 4.381832 6.019705 9.493499 47 H 9.738499 8.532575 8.828267 10.760036 13.291499 48 H 7.848837 7.210292 6.450131 8.087597 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609230 0.000000 44 H 5.814444 4.166836 9.292445 0.000000 45 H 11.663853 9.210707 2.258236 10.081007 0.000000 46 H 8.486100 7.979955 4.793830 7.412957 4.297529 47 H 13.212372 11.098837 4.705961 11.244862 2.453101 48 H 10.529120 10.123502 6.345219 8.946759 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688261761 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3493 3063. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2314 1692. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0073 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 0.000000550 -0.000002847 -0.000001948 2 9 0.000000389 -0.000002067 -0.000000363 3 9 -0.000000275 0.000001361 0.000000277 4 8 -0.000000285 0.000001391 0.000000610 5 7 0.000000246 -0.000000778 0.000002525 6 7 -0.000000103 -0.000000294 -0.000001330 7 7 -0.000000300 0.000000406 0.000003667 8 7 -0.000000082 -0.000000734 0.000004920 9 7 -0.000000381 0.000002029 -0.000000568 10 6 -0.000000037 0.000000109 0.000000170 11 6 0.000000131 -0.000000347 -0.000001423 12 6 0.000000178 -0.000001153 0.000001301 13 6 -0.000000083 0.000000431 0.000000103 14 6 -0.000000118 0.000000995 -0.000002542 15 6 0.000000351 -0.000000931 -0.000001629 16 6 0.000000201 -0.000000619 -0.000000155 17 6 -0.000000350 0.000001841 0.000000565 18 6 0.000000138 -0.000001144 -0.000001565 19 6 0.000000006 -0.000000392 -0.000000057 20 6 -0.000000351 0.000002198 0.000000570 21 6 0.000000242 -0.000001797 0.000003789 22 6 0.000000497 -0.000002604 -0.000001752 23 6 -0.000000192 0.000001088 0.000000179 24 6 0.000000093 -0.000000466 -0.000001341 25 6 0.000000026 0.000000135 0.000004727 26 6 0.000000462 -0.000001257 -0.000001535 27 6 -0.000000137 0.000001069 -0.000001024 28 6 0.000000189 -0.000000565 -0.000001619 29 6 -0.000000096 0.000001667 -0.000000569 30 6 -0.000000072 0.000000844 -0.000000930 31 6 -0.000000466 0.000001456 -0.000000646 32 1 0.000000267 -0.000001211 -0.000001829 33 1 0.000000180 -0.000001333 0.000001315 34 1 0.000000386 -0.000002229 0.000000939 35 1 -0.000000291 0.000001850 -0.000002213 36 1 -0.000000195 0.000001436 -0.000002520 37 1 -0.000000028 0.000000640 -0.000003696 38 1 -0.000000286 0.000001384 0.000001669 39 1 -0.000000540 0.000002695 0.000000770 40 1 0.000000220 -0.000001248 -0.000000294 41 1 -0.000000621 0.000003295 0.000000820 42 1 0.000000354 -0.000002676 0.000003429 43 1 0.000000717 -0.000003496 -0.000001991 44 1 -0.000000367 0.000001171 0.000005659 45 1 0.000000465 -0.000002439 -0.000001913 46 1 -0.000000310 0.000001630 -0.000000656 47 1 0.000000210 -0.000001287 -0.000001608 48 1 -0.000000533 0.000002791 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000043 Search for a local minimum. Step number 163 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 163 DE= -3.59D-11 DEPred=-3.08D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.66199804D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.739216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749368 -1.717512 2.571044 2 9 0 -3.569031 -1.119708 1.742110 3 9 0 -7.011734 -1.113257 -1.426540 4 8 0 -0.871371 0.273082 -1.265535 5 7 0 -2.120348 2.042582 0.712832 6 7 0 1.547401 -1.021874 0.237518 7 7 0 -1.811965 2.737061 -0.404579 8 7 0 -3.473045 3.764840 0.721320 9 7 0 8.646062 0.961516 -1.665569 10 6 0 -1.558782 -0.215580 -0.141345 11 6 0 -0.888441 -1.567456 0.263004 12 6 0 -1.430089 0.804266 1.015065 13 6 0 -3.037040 -0.461437 -0.474263 14 6 0 -0.806235 -2.524826 -0.929113 15 6 0 0.476072 -1.387599 0.873751 16 6 0 -3.968788 -0.897424 0.469176 17 6 0 -3.518162 -0.259367 -1.770200 18 6 0 2.649628 -0.972628 1.061989 19 6 0 -5.304877 -1.123502 0.181504 20 6 0 -4.850644 -0.472850 -2.110432 21 6 0 -3.111942 2.667136 1.367515 22 6 0 2.402371 -1.318534 2.368231 23 6 0 -5.723335 -0.901803 -1.122354 24 6 0 3.944641 -0.566127 0.496864 25 6 0 -2.653415 3.757820 -0.355642 26 6 0 5.123529 -0.588463 1.258134 27 6 0 4.012544 -0.142342 -0.838920 28 6 0 6.332672 -0.196594 0.707978 29 6 0 5.216849 0.251249 -1.400597 30 6 0 6.386801 0.227250 -0.628487 31 6 0 7.632074 0.631891 -1.200431 32 1 0 -1.531286 -2.011213 1.029350 33 1 0 -0.370868 1.027319 1.166635 34 1 0 -1.849774 0.411550 1.941060 35 1 0 -0.150370 -2.115419 -1.698754 36 1 0 -1.797033 -2.688988 -1.360399 37 1 0 -0.407138 -3.490107 -0.606776 38 1 0 -1.063172 1.229329 -1.327823 39 1 0 -2.812902 0.067736 -2.525792 40 1 0 -5.990693 -1.460213 0.949676 41 1 0 -5.210833 -0.312615 -3.120360 42 1 0 -3.526610 2.297213 2.294932 43 1 0 3.085498 -1.356954 3.204662 44 1 0 -2.666609 4.519261 -1.123464 45 1 0 5.103905 -0.920157 2.290956 46 1 0 3.102754 -0.125598 -1.428295 47 1 0 7.237933 -0.218741 1.305236 48 1 0 5.258023 0.578606 -2.434094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437688 0.000000 3 F 8.751029 4.678952 0.000000 4 O 4.616124 4.273542 6.296977 0.000000 5 N 5.081981 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333970 8.719875 3.128344 4.803040 7 N 5.937843 4.750813 6.550340 2.774374 1.351299 8 N 7.162851 4.990995 6.397769 4.786300 2.189985 9 N 9.353281 12.851159 15.796468 9.550681 11.078858 10 C 3.865283 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678378 2.967380 6.386947 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914430 4.091800 6.383429 2.818814 5.028329 15 C 1.750525 4.145922 7.837974 3.024898 4.305047 16 C 5.229855 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663100 18 C 2.538324 6.257469 9.977698 4.400749 5.653855 19 C 6.535796 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663982 21 C 5.965177 3.832680 6.107904 4.205307 1.342362 22 C 1.712523 6.007429 10.152231 5.143431 5.873026 23 C 7.496829 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636253 11.137369 5.196565 6.605762 25 C 7.079809 5.387875 6.623380 4.018331 2.089938 26 C 4.704442 8.722216 12.439754 6.561249 7.726158 27 C 4.975674 8.068286 11.082540 4.920082 6.692847 28 C 6.079267 9.998264 13.545095 7.484222 8.744568 29 C 6.293515 9.431215 12.304502 6.089757 7.842826 30 C 6.767552 10.322433 13.489054 7.286219 8.801486 31 C 8.192396 11.712873 14.749161 8.511260 10.037946 32 H 2.768477 2.335639 6.072316 3.304541 4.108580 33 H 3.280456 3.894758 7.443637 2.595155 2.073012 34 H 3.418380 2.310882 6.349141 3.355398 2.059616 35 H 4.381670 4.951588 6.939506 2.532283 5.194760 36 H 4.783740 3.902330 5.447973 3.104788 5.175961 37 H 3.818133 4.597131 7.066973 3.848515 5.940294 38 H 5.212518 4.606712 6.393970 0.977280 2.437883 39 H 6.469515 4.494079 4.498143 2.323781 3.855948 40 H 6.937107 2.570669 2.609465 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458151 42 H 5.871817 3.461612 6.134065 4.881016 2.132005 43 H 2.447238 6.817485 11.111323 6.188416 6.698275 44 H 8.013466 6.389354 7.120198 4.612277 3.131186 45 H 4.435788 8.692576 12.674611 7.055237 7.966061 46 H 4.905847 7.453351 10.162595 3.997388 6.047002 47 H 6.778647 10.853251 14.536704 8.521242 9.645825 48 H 7.116990 9.911702 12.426766 6.247267 8.153940 6 7 8 9 10 6 N 0.000000 7 N 5.082049 0.000000 8 N 6.953529 2.254588 0.000000 9 N 7.612265 10.682368 12.666042 0.000000 10 C 3.231411 2.975144 4.500260 10.384973 0.000000 11 C 2.496324 4.452800 5.943366 10.050962 1.562185 12 C 3.578381 2.428357 3.609010 10.427816 1.547233 13 C 4.673096 3.425792 4.413721 11.829577 1.535099 14 C 3.026466 5.382758 7.028208 10.101628 2.553336 15 C 1.298572 4.886927 6.493565 8.872160 2.558257 16 C 5.522453 4.315647 4.695321 12.928543 2.577940 17 C 5.502024 3.708721 4.733281 12.225786 2.548383 18 C 1.377346 5.984850 7.748986 6.865691 4.442054 19 C 6.853260 5.239072 5.248133 14.226303 3.868046 20 C 6.837344 4.737830 5.279641 13.580000 3.844457 21 C 6.049393 2.198897 1.323978 12.262113 3.605415 22 C 2.314934 6.472786 7.941884 7.775208 4.817179 23 C 7.397788 5.390301 5.499136 14.499883 4.333218 24 C 2.453921 6.697922 8.592422 5.395662 5.551383 25 C 6.390944 1.323776 1.353400 11.713813 4.126991 26 C 3.744088 7.869231 9.650933 4.833085 6.837460 27 C 2.830058 6.511875 8.586877 4.834391 5.615305 28 C 4.878651 8.728071 10.575690 3.510943 7.937049 29 C 4.215343 7.521671 9.610520 3.512007 6.907446 30 C 5.072482 8.577240 10.561869 2.592093 7.972810 31 C 6.467293 9.708501 11.697528 1.163263 9.290409 32 H 3.329279 4.968002 6.101483 10.939750 2.143730 33 H 2.956722 2.732891 4.161230 9.451494 2.160266 34 H 4.061718 3.303249 3.920118 11.111832 2.194169 35 H 2.797751 5.289834 7.174564 9.319112 2.831702 36 H 4.064215 5.509612 6.985303 11.066958 2.767780 37 H 3.259636 6.386864 7.987357 10.143886 3.502204 38 H 3.785934 1.919980 4.054046 9.718797 1.934198 39 H 5.275924 3.553409 4.964686 11.525914 2.708999 40 H 7.584336 6.075597 5.804470 15.064491 4.730885 41 H 7.579717 5.313030 5.865496 13.991189 4.713960 42 H 6.402723 3.228132 2.152453 12.870260 4.015211 43 H 3.358864 7.332989 8.684137 7.746892 5.836765 44 H 7.093260 2.103200 2.150050 11.871309 4.960903 45 H 4.108002 8.274685 9.898334 5.633974 7.127687 46 H 2.448953 5.779037 7.937096 5.653882 4.836761 47 H 5.845272 9.672687 11.442680 3.493067 8.914864 48 H 4.844355 7.665676 9.815309 3.495148 7.235763 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072614 0.000000 15 C 1.505741 2.908210 3.875162 2.487553 0.000000 16 C 3.159111 3.104631 1.395821 3.821700 4.490070 17 C 3.572177 3.639927 1.397055 3.632393 4.921106 18 C 3.675613 4.450128 5.912663 4.279813 2.220806 19 C 4.439442 4.407391 2.451825 4.840967 5.828235 20 C 4.746622 4.806241 2.442609 4.686509 6.173817 21 C 4.908734 2.534391 3.631216 6.127582 5.436775 22 C 3.914509 4.585312 6.196901 4.756340 2.439030 23 C 5.073313 5.090304 2.798235 5.181642 6.530932 24 C 4.941258 5.570837 7.049676 5.332986 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171912 6.704378 8.343395 6.610269 4.731303 27 C 5.221575 5.827142 7.066218 5.376337 4.121958 28 C 7.363540 7.833037 9.447716 7.685358 5.978773 29 C 6.584058 7.093872 8.336228 6.648792 5.507580 30 C 7.546183 8.008619 9.450231 7.707404 6.308817 31 C 8.920647 9.330644 10.749543 9.013519 7.719386 32 H 1.094284 2.817333 2.632481 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147221 2.575833 34 H 2.767037 1.089875 2.829398 4.236646 3.128201 35 H 2.166450 4.186532 3.545123 1.090927 2.745893 36 H 2.172283 4.240318 2.699044 1.092994 3.442680 37 H 2.164430 4.703023 4.013326 1.093136 2.718926 38 H 3.222308 2.409239 2.735583 3.784002 3.750268 39 H 3.762285 3.871992 2.130501 3.646570 4.948964 40 H 5.149368 5.092273 3.427713 5.616213 6.467618 41 H 5.630706 5.713422 3.427732 5.394063 7.032027 42 H 5.101404 2.874430 3.939323 6.406790 5.623082 43 H 4.948722 5.464040 7.198744 5.796345 3.499027 44 H 6.490940 4.461331 5.036470 7.288205 6.982571 45 H 6.359229 6.877107 8.609986 6.919073 4.862490 46 H 4.568270 5.232716 6.222543 4.613640 3.713694 47 H 8.303206 8.733003 10.430752 8.661350 6.875694 48 H 7.046910 7.528510 8.586659 6.976496 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645337 6.824344 0.000000 19 C 1.385280 2.783565 8.004509 0.000000 20 C 2.759042 1.391705 8.158929 2.425417 0.000000 21 C 3.774558 4.309837 6.821797 4.537017 4.997871 22 C 6.661486 7.300764 1.373701 8.013830 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920409 7.805582 1.470261 9.271661 9.174080 25 C 4.907324 4.345867 7.246315 5.580868 5.079928 26 C 9.131710 9.162856 2.511223 10.497478 10.528283 27 C 8.122987 7.588973 2.482009 9.424345 8.960027 28 C 10.328032 10.157964 3.780524 11.686268 11.536304 29 C 9.444121 8.757725 3.762024 10.728453 10.118429 30 C 10.474157 9.982414 4.273626 11.797286 11.356341 31 C 11.819745 11.200300 5.702437 13.128436 12.564506 32 H 2.737834 3.854104 4.308105 3.968231 4.821092 33 H 4.139578 4.492886 3.624104 5.471833 5.749615 34 H 2.893108 4.123967 4.788876 4.170151 5.118786 35 H 4.556725 3.846044 4.094833 5.575680 4.996008 36 H 3.357613 3.005541 5.346648 4.139225 3.846864 37 H 4.534867 4.633541 4.297243 5.496366 5.577595 38 H 4.024287 2.904977 4.934035 5.079956 4.225499 39 H 3.352229 1.084116 6.617686 3.867615 2.148756 40 H 2.153070 3.866932 8.654796 1.083423 3.411577 41 H 3.843104 2.165849 8.928298 3.401278 1.084143 42 H 3.706023 4.802236 7.096331 4.396601 5.369687 43 H 7.580039 8.340400 2.220076 8.921456 9.592404 44 H 5.794191 4.896805 7.949807 6.364289 5.537624 45 H 9.253818 9.553516 2.745285 10.622329 10.893363 46 H 7.362256 6.631088 2.669138 8.618325 7.990147 47 H 11.258339 11.187204 4.656185 12.625507 12.564436 48 H 9.784768 8.841062 4.629541 11.014236 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877110 0.000000 23 C 5.075052 8.853527 0.000000 24 C 7.810722 2.539041 9.808379 0.000000 25 C 2.090242 7.664844 5.632437 7.934584 0.000000 26 C 8.856290 3.028205 11.109427 1.403498 9.054022 27 C 7.969933 3.776493 9.769568 1.403040 7.738206 28 C 9.891242 4.411627 12.214529 2.425657 9.875142 29 C 9.103170 4.958787 11.004298 2.426308 8.679229 30 C 10.008156 5.219718 12.172677 2.803571 9.709010 31 C 11.232562 6.624900 13.443409 4.232400 10.783153 32 H 4.949725 4.212608 4.840856 5.688374 6.038139 33 H 3.200444 3.825926 6.132690 4.648793 3.870787 34 H 2.647582 4.610466 5.110174 6.051181 4.137415 35 H 6.406695 4.867430 5.732629 4.897975 6.524118 36 H 6.152932 5.780642 4.320479 6.397092 6.580598 37 H 7.008953 4.632465 5.935241 5.357767 7.592185 38 H 3.678260 5.671191 5.128456 5.624174 3.141222 39 H 4.690858 7.285072 3.373465 7.429846 4.283890 40 H 5.049436 8.513277 2.162547 9.985754 6.330020 41 H 5.781460 9.439140 2.145188 9.847399 5.545493 42 H 1.081154 6.944912 5.170797 8.200692 3.149823 43 H 7.614241 1.080628 9.824752 2.948848 8.471824 44 H 3.135867 8.483298 6.223465 8.496779 1.081442 45 H 9.012300 2.731843 11.352539 2.165178 9.437371 46 H 7.364670 4.040699 8.865435 2.146876 7.026023 47 H 10.744863 5.071702 13.204326 3.408799 10.789361 48 H 9.427116 5.900527 11.158069 3.409678 8.776003 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403108 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520685 8.393763 33 H 5.727785 4.960308 6.829771 6.198027 7.037660 34 H 7.077667 6.511671 8.297153 7.818537 8.630047 35 H 6.236087 4.686385 7.176634 5.873419 7.026249 36 H 7.691755 6.364632 8.751132 7.605337 8.718674 37 H 6.518106 5.549326 7.615828 6.801259 7.744471 38 H 6.947432 5.280474 7.802323 6.356146 7.549525 39 H 8.816781 7.033946 9.704053 8.110280 9.394666 40 H 11.152624 10.246981 12.390337 11.578509 12.591286 41 H 11.227036 9.502876 12.162324 10.583575 11.874594 42 H 9.177526 8.521226 10.292858 9.710353 10.540723 43 H 2.921151 4.322644 4.257230 5.323287 5.301070 44 H 9.614942 8.150006 10.323784 8.968926 10.031481 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084760 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355025 3.255471 0.000000 34 H 9.991143 2.608147 1.779345 0.000000 35 H 8.268159 3.059467 4.258623 4.745712 0.000000 36 H 9.998094 2.498179 4.714953 4.529431 1.776222 37 H 9.053851 2.475427 4.853188 4.878072 1.774293 38 H 8.716677 4.034416 2.596616 3.460217 3.486852 39 H 10.543831 4.313190 4.529719 4.582422 3.541078 40 H 13.949180 4.494024 6.149579 4.651188 6.446150 41 H 13.019926 5.800378 6.602955 6.118750 5.556919 42 H 11.811311 4.913812 3.583907 2.548083 6.842502 43 H 6.635639 5.145361 4.667416 5.392699 5.923647 44 H 11.008199 6.969265 4.765359 5.189587 7.119087 45 H 4.581514 6.841624 5.918606 7.088690 6.704763 46 H 4.597874 5.574038 4.486528 6.014035 3.823003 47 H 2.675310 8.954791 7.711402 9.131700 8.198070 48 H 2.675982 8.049679 6.697090 8.348093 6.086806 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986581 4.819063 0.000000 39 H 3.160642 4.704101 2.417847 0.000000 40 H 4.942986 6.141587 6.058144 4.950946 0.000000 41 H 4.516486 6.284110 4.774293 2.499650 4.300041 42 H 6.419897 7.186381 4.509241 5.359042 4.690380 43 H 6.815659 5.592487 6.666614 8.346195 9.352693 44 H 7.264376 8.337994 3.665573 4.669476 7.148535 45 H 8.005255 6.735955 7.466504 9.319487 11.188422 46 H 5.530235 4.930939 4.381879 6.019706 9.493509 47 H 9.738498 8.532569 8.828264 10.760024 13.291509 48 H 7.848810 7.210241 6.450177 8.087597 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.484543 7.609238 0.000000 44 H 5.814438 4.166837 9.292433 0.000000 45 H 11.663844 9.210715 2.258234 10.080993 0.000000 46 H 8.486094 7.980031 4.793832 7.413042 4.297529 47 H 13.212361 11.098869 4.705961 11.244874 2.453101 48 H 10.529111 10.123590 6.345221 8.946861 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739911 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682425707 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2431 763. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 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 0.000000599 -0.000002875 -0.000002061 2 9 0.000000386 -0.000002011 -0.000000568 3 9 -0.000000241 0.000001380 0.000000283 4 8 -0.000000266 0.000001349 0.000000526 5 7 -0.000000182 -0.000000938 0.000003066 6 7 0.000000393 -0.000000219 -0.000001437 7 7 0.000000120 0.000000309 0.000003306 8 7 0.000000233 -0.000001137 0.000005056 9 7 -0.000000245 0.000002110 -0.000000611 10 6 0.000000022 0.000000043 0.000000160 11 6 0.000000042 -0.000000287 -0.000001512 12 6 0.000000163 -0.000001187 0.000001230 13 6 -0.000000088 0.000000411 0.000000343 14 6 -0.000000113 0.000000953 -0.000002531 15 6 -0.000000054 -0.000001066 -0.000001270 16 6 -0.000000014 -0.000000725 0.000000058 17 6 -0.000000317 0.000001863 0.000000470 18 6 0.000000388 -0.000001083 -0.000001403 19 6 0.000000212 -0.000000324 -0.000000080 20 6 -0.000000534 0.000002166 0.000000515 21 6 0.000000207 -0.000001443 0.000003615 22 6 0.000000559 -0.000002559 -0.000001976 23 6 -0.000000207 0.000001049 0.000000326 24 6 0.000000154 -0.000000482 -0.000001310 25 6 -0.000000476 0.000000482 0.000004877 26 6 0.000000017 -0.000001333 -0.000001642 27 6 -0.000000188 0.000000951 -0.000000665 28 6 0.000000109 -0.000000728 -0.000001170 29 6 -0.000000480 0.000001679 -0.000000786 30 6 -0.000000094 0.000000882 -0.000000991 31 6 -0.000000221 0.000001503 -0.000000791 32 1 0.000000249 -0.000001205 -0.000001825 33 1 0.000000244 -0.000001308 0.000001315 34 1 0.000000377 -0.000002238 0.000000919 35 1 -0.000000272 0.000001871 -0.000002221 36 1 -0.000000212 0.000001437 -0.000002528 37 1 -0.000000027 0.000000641 -0.000003679 38 1 -0.000000287 0.000001467 0.000001687 39 1 -0.000000472 0.000002709 0.000000694 40 1 0.000000238 -0.000001221 -0.000000352 41 1 -0.000000611 0.000003304 0.000000780 42 1 0.000000461 -0.000002644 0.000003255 43 1 0.000000640 -0.000003489 -0.000002080 44 1 -0.000000309 0.000001117 0.000005628 45 1 0.000000504 -0.000002411 -0.000002005 46 1 -0.000000253 0.000001663 -0.000000680 47 1 0.000000331 -0.000001272 -0.000001589 48 1 -0.000000484 0.000002842 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000058 Search for a local minimum. Step number 164 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 164 DE= 1.23D-11 DEPred=-5.74D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.29396639D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005279 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 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2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00001 -0.00001 3.13421 D5 -2.80053 0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11273 D9 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98393 0.00000 0.00000 0.00001 0.00001 -0.98393 D11 1.10237 0.00000 0.00000 0.00001 0.00001 1.10237 D12 -3.12191 0.00000 0.00000 0.00001 0.00001 -3.12190 D13 2.12291 0.00000 0.00000 0.00001 0.00001 2.12292 D14 -2.07397 0.00000 0.00000 0.00001 0.00001 -2.07396 D15 -0.01506 0.00000 0.00000 0.00001 0.00001 -0.01505 D16 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D17 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 -0.00000 -0.00000 -3.11399 D19 0.03453 -0.00000 0.00000 -0.00001 -0.00001 0.03452 D20 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D21 -3.11951 -0.00000 0.00000 0.00000 0.00000 -3.11951 D22 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D23 -3.13452 0.00000 0.00000 0.00001 0.00001 -3.13451 D24 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D25 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D26 0.00714 0.00000 0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91889 0.00000 0.00000 0.00001 0.00001 -0.91888 D31 1.25046 0.00000 0.00000 0.00001 0.00001 1.25048 D32 -2.98445 0.00000 0.00000 0.00001 0.00001 -2.98444 D33 -2.98910 0.00000 0.00000 0.00001 0.00001 -2.98909 D34 -0.81975 0.00000 0.00000 0.00001 0.00001 -0.81974 D35 1.22852 0.00000 0.00000 0.00001 0.00001 1.22853 D36 1.17730 0.00000 0.00000 0.00001 0.00001 1.17731 D37 -2.93654 0.00000 0.00000 0.00001 0.00001 -2.93653 D38 -0.88827 0.00000 0.00000 0.00001 0.00001 -0.88826 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15918 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02540 D42 -3.07328 0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 -0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 0.00000 0.00000 0.00000 0.00000 -2.00894 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97566 0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07145 -0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10892 -0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02029 -0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 0.00000 0.00000 0.00000 0.00000 1.06248 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93418 0.00000 0.00000 0.00002 0.00002 1.93420 D64 -1.23865 0.00000 0.00000 0.00002 0.00002 -1.23863 D65 -2.16757 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94278 0.00000 0.00000 0.00002 0.00002 0.94281 D67 -0.10385 0.00000 0.00000 0.00002 0.00002 -0.10383 D68 3.00650 0.00000 0.00000 0.00002 0.00002 3.00652 D69 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13851 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 0.00001 0.00001 -3.13687 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05956 0.00000 0.00000 0.00005 0.00005 -3.05951 D90 0.08259 0.00000 0.00000 0.00005 0.00005 0.08264 D91 0.08557 0.00000 0.00000 0.00006 0.00006 0.08563 D92 -3.05546 0.00000 0.00000 0.00006 0.00006 -3.05541 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00001 0.00001 0.01057 D103 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 0.00001 0.00001 -3.13158 D105 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.497169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717556 2.571035 2 9 0 -3.569015 -1.119681 1.742127 3 9 0 -7.011754 -1.113245 -1.426484 4 8 0 -0.871378 0.273048 -1.265565 5 7 0 -2.120318 2.042583 0.712793 6 7 0 1.547394 -1.021884 0.237518 7 7 0 -1.811943 2.737042 -0.404634 8 7 0 -3.472990 3.764860 0.721279 9 7 0 8.646043 0.961600 -1.665523 10 6 0 -1.558780 -0.215595 -0.141361 11 6 0 -0.888447 -1.567471 0.262999 12 6 0 -1.430067 0.804264 1.015034 13 6 0 -3.037044 -0.461445 -0.474261 14 6 0 -0.806246 -2.524851 -0.929112 15 6 0 0.476066 -1.387619 0.873746 16 6 0 -3.968785 -0.897411 0.469195 17 6 0 -3.518178 -0.259390 -1.770195 18 6 0 2.649622 -0.972646 1.061989 19 6 0 -5.304879 -1.123482 0.181541 20 6 0 -4.850666 -0.472866 -2.110409 21 6 0 -3.111892 2.667161 1.367484 22 6 0 2.402366 -1.318571 2.368226 23 6 0 -5.723350 -0.901798 -1.122315 24 6 0 3.944632 -0.566128 0.496871 25 6 0 -2.653379 3.757813 -0.355697 26 6 0 5.123530 -0.588530 1.258123 27 6 0 4.012523 -0.142260 -0.838886 28 6 0 6.332670 -0.196639 0.707978 29 6 0 5.216824 0.251354 -1.400554 30 6 0 6.386787 0.227291 -0.628461 31 6 0 7.632057 0.631955 -1.200394 32 1 0 -1.531296 -2.011220 1.029346 33 1 0 -0.370843 1.027309 1.166592 34 1 0 -1.849747 0.411563 1.941038 35 1 0 -0.150374 -2.115454 -1.698753 36 1 0 -1.797043 -2.689008 -1.360399 37 1 0 -0.407158 -3.490133 -0.606766 38 1 0 -1.063170 1.229296 -1.327862 39 1 0 -2.812924 0.067697 -2.525800 40 1 0 -5.990689 -1.460177 0.949725 41 1 0 -5.210865 -0.312642 -3.120336 42 1 0 -3.526549 2.297256 2.294912 43 1 0 3.085493 -1.356994 3.204658 44 1 0 -2.666575 4.519243 -1.123530 45 1 0 5.103915 -0.920295 2.290923 46 1 0 3.102725 -0.125467 -1.428249 47 1 0 7.237939 -0.218837 1.305222 48 1 0 5.257990 0.578777 -2.434031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437673 0.000000 3 F 8.751017 4.678951 0.000000 4 O 4.616146 4.273541 6.296977 0.000000 5 N 5.082006 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333953 8.719877 3.128348 4.803015 7 N 5.937873 4.750810 6.550338 2.774371 1.351300 8 N 7.162873 4.991001 6.397784 4.786302 2.189984 9 N 9.353280 12.851127 15.796479 9.550674 11.078784 10 C 3.865295 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094153 6.368325 2.392552 3.840874 12 C 3.678401 2.967377 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914418 4.091811 6.383443 2.818808 5.028329 15 C 1.750525 4.145909 7.837971 3.024908 4.305044 16 C 5.229846 1.352618 3.591635 3.738087 3.481341 17 C 6.259748 3.616503 3.612793 2.746579 3.663103 18 C 2.538324 6.257448 9.977697 4.400761 5.653837 19 C 6.535783 2.334238 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135806 4.663985 21 C 5.965196 3.832687 6.107917 4.205309 1.342362 22 C 1.712523 6.007408 10.152223 5.143451 5.873031 23 C 7.496820 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636228 11.137371 5.196571 6.605727 25 C 7.079836 5.387876 6.623385 4.018330 2.089938 26 C 4.704441 8.722197 12.439757 6.561268 7.726156 27 C 4.975673 8.068253 11.082543 4.920063 6.692756 28 C 6.079266 9.998242 13.545100 7.484235 8.744550 29 C 6.293514 9.431180 12.304508 6.089737 7.842729 30 C 6.767550 10.322404 13.489061 7.286216 8.801425 31 C 8.192395 11.712842 14.749170 8.511255 10.037877 32 H 2.768474 2.335636 6.072304 3.304540 4.108585 33 H 3.280488 3.894755 7.443636 2.595156 2.073012 34 H 3.418394 2.310878 6.349138 3.355398 2.059617 35 H 4.381660 4.951598 6.939530 2.532279 5.194758 36 H 4.783731 3.902351 5.447990 3.104775 5.175962 37 H 3.818113 4.597138 7.066981 3.848512 5.940294 38 H 5.212543 4.606711 6.393972 0.977280 2.437882 39 H 6.469524 4.494079 4.498143 2.323782 3.855951 40 H 6.937089 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871831 3.461624 6.134082 4.881020 2.132005 43 H 2.447239 6.817462 11.111313 6.188437 6.698282 44 H 8.013495 6.389355 7.120202 4.612275 3.131186 45 H 4.435786 8.692563 12.674612 7.055268 7.966096 46 H 4.905845 7.453312 10.162598 3.997346 6.046874 47 H 6.778646 10.853233 14.536710 8.521262 9.645827 48 H 7.116988 9.911663 12.426773 6.247233 8.153812 6 7 8 9 10 6 N 0.000000 7 N 5.082030 0.000000 8 N 6.953503 2.254588 0.000000 9 N 7.612266 10.682299 12.665941 0.000000 10 C 3.231404 2.975142 4.500263 10.384955 0.000000 11 C 2.496325 4.452798 5.943369 10.050965 1.562185 12 C 3.578355 2.428357 3.609010 10.427759 1.547233 13 C 4.673093 3.425790 4.413730 11.829569 1.535099 14 C 3.026476 5.382752 7.028213 10.101654 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522445 4.315645 4.695331 12.928528 2.577940 17 C 5.502030 3.708720 4.733294 12.225795 2.548384 18 C 1.377346 5.984841 7.748963 6.865691 4.442052 19 C 6.853255 5.239069 5.248145 14.226294 3.868046 20 C 6.837351 4.737828 5.279656 13.580014 3.844457 21 C 6.049365 2.198897 1.323978 12.262019 3.605420 22 C 2.314934 6.472800 7.941884 7.775206 4.817184 23 C 7.397789 5.390299 5.499150 14.499889 4.333218 24 C 2.453921 6.697895 8.592377 5.395662 5.551375 25 C 6.390923 1.323776 1.353400 11.713727 4.126992 26 C 3.744086 7.869242 9.650926 4.833085 6.837464 27 C 2.830061 6.511786 8.586769 4.834392 5.615277 28 C 4.878650 8.728064 10.575662 3.510943 7.937047 29 C 4.215345 7.521574 9.610399 3.512008 6.907418 30 C 5.072483 8.577186 10.561789 2.592093 7.972794 31 C 6.467294 9.708437 11.697435 1.163263 9.290392 32 H 3.329281 4.968002 6.101490 10.939754 2.143730 33 H 2.956688 2.732893 4.161227 9.451425 2.160266 34 H 4.061689 3.303249 3.920119 11.111770 2.194168 35 H 2.797760 5.289827 7.174568 9.319138 2.831703 36 H 4.064223 5.509603 6.985313 11.066983 2.767778 37 H 3.259653 6.386860 7.987362 10.143931 3.502204 38 H 3.785931 1.919976 4.054047 9.718771 1.934199 39 H 5.275935 3.553408 4.964697 11.525930 2.709000 40 H 7.584329 6.075595 5.804481 15.064477 4.730885 41 H 7.579727 5.313029 5.865512 13.991214 4.713961 42 H 6.402692 3.228132 2.152452 12.870161 4.015217 43 H 3.358863 7.333007 8.684138 7.746888 5.836772 44 H 7.093241 2.103200 2.150051 11.871222 4.960903 45 H 4.107997 8.274735 9.898372 5.633975 7.127701 46 H 2.448958 5.778902 7.936948 5.653883 4.836717 47 H 5.845270 9.672703 11.442676 3.493067 8.914869 48 H 4.844358 7.665540 9.815147 3.495149 7.235725 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159110 3.104630 1.395821 3.821711 4.490063 17 C 3.572176 3.639927 1.397055 3.632398 4.921110 18 C 3.675613 4.450110 5.912661 4.279818 2.220806 19 C 4.439441 4.407389 2.451824 4.840980 5.828228 20 C 4.746621 4.806241 2.442609 4.686518 6.173819 21 C 4.908737 2.534391 3.631225 6.127589 5.436769 22 C 3.914509 4.585314 6.196901 4.756337 2.439030 23 C 5.073312 5.090303 2.798235 5.181654 6.530930 24 C 4.941259 5.570805 7.049671 5.332998 3.584387 25 C 5.644149 3.478340 4.238325 6.573627 6.146579 26 C 6.171909 6.704372 8.343398 6.610263 4.731301 27 C 5.221579 5.827068 7.066204 5.376376 4.121960 28 C 7.363539 7.833019 9.447717 7.685359 5.978772 29 C 6.584062 7.093796 8.336213 6.648830 5.507582 30 C 7.546184 8.008569 9.450224 7.707425 6.308817 31 C 8.920649 9.330590 10.749536 9.013544 7.719387 32 H 1.094283 2.817339 2.632473 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829396 4.236647 3.128190 35 H 2.166450 4.186527 3.545137 1.090927 2.745893 36 H 2.172283 4.240319 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783997 3.750276 39 H 3.762284 3.871993 2.130501 3.646571 4.948971 40 H 5.149367 5.092271 3.427713 5.616228 6.467609 41 H 5.630705 5.713422 3.427732 5.394071 7.032030 42 H 5.101409 2.874431 3.939336 6.406801 5.623073 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288202 6.982573 45 H 6.359223 6.877131 8.609995 6.919048 4.862486 46 H 4.568276 5.232613 6.222519 4.613701 3.713697 47 H 8.303204 8.733000 10.430758 8.661343 6.875692 48 H 7.046916 7.528413 8.586638 6.976549 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645327 6.824351 0.000000 19 C 1.385280 2.783565 8.004500 0.000000 20 C 2.759042 1.391705 8.158935 2.425417 0.000000 21 C 3.774568 4.309849 6.821771 4.537028 4.997884 22 C 6.661475 7.300770 1.373701 8.013818 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920397 7.805589 1.470261 9.271652 9.174088 25 C 4.907327 4.345872 7.246302 5.580871 5.079934 26 C 9.131703 9.162869 2.511222 10.497472 10.528295 27 C 8.122967 7.588974 2.482009 9.424333 8.960033 28 C 10.328023 10.157977 3.780523 11.686262 11.536317 29 C 9.444100 8.757726 3.762024 10.728441 10.118437 30 C 10.474143 9.982422 4.273626 11.797277 11.356353 31 C 11.819730 11.200309 5.702437 13.128427 12.564519 32 H 2.737826 3.854094 4.308105 3.968221 4.821081 33 H 4.139577 4.492887 3.624082 5.471832 5.749616 34 H 2.893104 4.123965 4.788849 4.170147 5.118784 35 H 4.556741 3.846061 4.094837 5.575700 4.996029 36 H 3.357632 3.005542 5.346653 4.139247 3.846871 37 H 4.534874 4.633543 4.297253 5.496375 5.577599 38 H 4.024288 2.904980 4.934041 5.079957 4.225502 39 H 3.352229 1.084116 6.617700 3.867615 2.148756 40 H 2.153070 3.866932 8.654783 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706038 4.802250 7.096298 4.396617 5.369704 43 H 7.580026 8.340406 2.220076 8.921440 9.592405 44 H 5.794192 4.896809 7.949798 6.364291 5.537629 45 H 9.253815 9.553532 2.745283 10.622324 10.893375 46 H 7.362231 6.631080 2.669138 8.618310 7.990148 47 H 11.258333 11.187220 4.656184 12.625503 12.564452 48 H 9.784744 8.841059 4.629541 11.014222 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075064 8.853521 0.000000 24 C 7.810676 2.539040 9.808380 0.000000 25 C 2.090242 7.664854 5.632442 7.934551 0.000000 26 C 8.856277 3.028204 11.109429 1.403498 9.054028 27 C 7.969830 3.776491 9.769567 1.403040 7.738106 28 C 9.891210 4.411626 12.214533 2.425657 9.875129 29 C 9.103058 4.958784 11.004298 2.426308 8.679117 30 C 10.008079 5.219716 12.172680 2.803570 9.708943 31 C 11.232475 6.624898 13.443414 4.232400 10.783074 32 H 4.949733 4.212607 4.840845 5.688375 6.038142 33 H 3.200440 3.825933 6.132689 4.648752 3.870786 34 H 2.647583 4.610458 5.110171 6.051143 4.137416 35 H 6.406700 4.867425 5.732652 4.897985 6.524117 36 H 6.152944 5.780639 4.320496 6.397102 6.580596 37 H 7.008959 4.632459 5.935248 5.357788 7.592184 38 H 3.678261 5.671211 5.128458 5.624170 3.141220 39 H 4.690869 7.285086 3.373465 7.429862 4.283895 40 H 5.049447 8.513259 2.162546 9.985741 6.330023 41 H 5.781474 9.439147 2.145188 9.847414 5.545500 42 H 1.081154 6.944899 5.170815 8.200639 3.149823 43 H 7.614237 1.080627 9.824744 2.948847 8.471837 44 H 3.135867 8.483313 6.223468 8.496750 1.081442 45 H 9.012328 2.731843 11.352542 2.165178 9.437421 46 H 7.364533 4.040696 8.865432 2.146876 7.025878 47 H 10.744853 5.071702 13.204332 3.408799 10.789373 48 H 9.426970 5.900524 11.158069 3.409678 8.775847 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141435 8.077000 7.520690 8.393765 33 H 5.727779 4.960215 6.829748 6.197933 7.037599 34 H 7.077652 6.511598 8.297126 7.818461 8.629993 35 H 6.236079 4.686425 7.176634 5.873459 7.026269 36 H 7.691749 6.364665 8.751133 7.605372 8.718693 37 H 6.518099 5.549388 7.615834 6.801323 7.744507 38 H 6.947451 5.280428 7.802332 6.356098 7.549505 39 H 8.816803 7.033952 9.704075 8.110288 9.394682 40 H 11.152612 10.246965 12.390325 11.578493 12.591272 41 H 11.227054 9.502890 12.162345 10.583593 11.874615 42 H 9.177503 8.521123 10.292817 9.710241 10.540641 43 H 2.921152 4.322639 4.257229 5.323282 5.301066 44 H 9.614955 8.149907 10.323777 8.968813 10.031416 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354958 3.255479 0.000000 34 H 9.991085 2.608154 1.779345 0.000000 35 H 8.268183 3.059467 4.258612 4.745710 0.000000 36 H 9.998116 2.498180 4.714950 4.529437 1.776223 37 H 9.053892 2.475426 4.853184 4.878073 1.774293 38 H 8.716653 4.034416 2.596616 3.460216 3.486848 39 H 10.543847 4.313181 4.529721 4.582422 3.541091 40 H 13.949166 4.494016 6.149577 4.651184 6.446170 41 H 13.019949 5.800367 6.602956 6.118749 5.556941 42 H 11.811219 4.913823 3.583902 2.548084 6.842509 43 H 6.635635 5.145360 4.667426 5.392691 5.923642 44 H 11.008121 6.969266 4.765359 5.189588 7.119084 45 H 4.581515 6.841617 5.918637 7.088701 6.704736 46 H 4.597874 5.574046 4.486398 6.013940 3.823072 47 H 2.675311 8.954788 7.711398 9.131687 8.198061 48 H 2.675982 8.049687 6.696971 8.348000 6.086864 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160632 4.704100 2.417852 0.000000 40 H 4.943012 6.141597 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774296 2.499650 4.300041 42 H 6.419916 7.186391 4.509243 5.359054 4.690396 43 H 6.815656 5.592480 6.666636 8.346209 9.352671 44 H 7.264370 8.337992 3.665571 4.669479 7.148537 45 H 8.005232 6.735918 7.466545 9.319512 11.188411 46 H 5.530288 4.931033 4.381797 6.019704 9.493492 47 H 9.738490 8.532560 8.828286 10.760050 13.291498 48 H 7.848859 7.210327 6.450104 8.087600 11.922244 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484549 7.609224 0.000000 44 H 5.814444 4.166836 9.292451 0.000000 45 H 11.663861 9.210731 2.258240 10.081051 0.000000 46 H 8.486105 7.979899 4.793827 7.412895 4.297529 47 H 13.212383 11.098848 4.705961 11.244894 2.453102 48 H 10.529129 10.123448 6.345215 8.946698 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689729425 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3130 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 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 0.000000537 -0.000002790 -0.000001843 2 9 0.000000362 -0.000002100 -0.000000241 3 9 -0.000000198 0.000001379 0.000000290 4 8 -0.000000210 0.000001265 0.000000593 5 7 0.000000259 -0.000000975 0.000002867 6 7 -0.000000090 -0.000000153 -0.000001336 7 7 -0.000000286 0.000000436 0.000003478 8 7 -0.000000008 -0.000000955 0.000004899 9 7 -0.000000461 0.000002000 -0.000000570 10 6 -0.000000037 0.000000147 0.000000220 11 6 0.000000115 -0.000000400 -0.000001452 12 6 0.000000244 -0.000001237 0.000001328 13 6 -0.000000044 0.000000429 0.000000050 14 6 -0.000000108 0.000001004 -0.000002585 15 6 0.000000400 -0.000000991 -0.000001685 16 6 0.000000102 -0.000000590 -0.000000253 17 6 -0.000000387 0.000001829 0.000000530 18 6 0.000000120 -0.000001205 -0.000001582 19 6 -0.000000006 -0.000000391 -0.000000087 20 6 -0.000000336 0.000002195 0.000000608 21 6 0.000000130 -0.000001574 0.000003614 22 6 0.000000454 -0.000002632 -0.000001772 23 6 -0.000000246 0.000001070 0.000000206 24 6 0.000000097 -0.000000447 -0.000001332 25 6 -0.000000086 0.000000395 0.000004857 26 6 0.000000432 -0.000001239 -0.000001556 27 6 -0.000000163 0.000001048 -0.000001025 28 6 0.000000149 -0.000000592 -0.000001477 29 6 -0.000000197 0.000001634 -0.000000596 30 6 -0.000000135 0.000000836 -0.000000947 31 6 -0.000000227 0.000001532 -0.000000682 32 1 0.000000296 -0.000001196 -0.000001799 33 1 0.000000221 -0.000001356 0.000001304 34 1 0.000000397 -0.000002195 0.000000909 35 1 -0.000000293 0.000001847 -0.000002214 36 1 -0.000000187 0.000001447 -0.000002508 37 1 -0.000000034 0.000000636 -0.000003691 38 1 -0.000000356 0.000001422 0.000001670 39 1 -0.000000508 0.000002715 0.000000776 40 1 0.000000231 -0.000001246 -0.000000292 41 1 -0.000000627 0.000003295 0.000000810 42 1 0.000000402 -0.000002665 0.000003385 43 1 0.000000700 -0.000003505 -0.000002009 44 1 -0.000000352 0.000001162 0.000005655 45 1 0.000000497 -0.000002431 -0.000001921 46 1 -0.000000293 0.000001619 -0.000000658 47 1 0.000000244 -0.000001275 -0.000001613 48 1 -0.000000513 0.000002797 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000052 Search for a local minimum. Step number 165 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 165 DE= 2.36D-11 DEPred=-1.50D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.71825230D-12. 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=T Rises=F RFO-DIIS coefs: 0.33335 0.66665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 -0.00000 0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 0.00000 2.09151 A76 2.09911 -0.00000 -0.00000 0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 -0.00000 0.00000 2.09104 A79 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 0.00000 2.09225 A81 2.09157 0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00667 -0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13421 0.00000 0.00000 0.00000 0.00001 3.13422 D5 -2.80053 0.00000 -0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 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-3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.723285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717551 2.571033 2 9 0 -3.569019 -1.119691 1.742121 3 9 0 -7.011749 -1.113242 -1.426499 4 8 0 -0.871376 0.273059 -1.265557 5 7 0 -2.120325 2.042581 0.712809 6 7 0 1.547396 -1.021881 0.237516 7 7 0 -1.811948 2.737048 -0.404612 8 7 0 -3.473004 3.764852 0.721300 9 7 0 8.646049 0.961575 -1.665536 10 6 0 -1.558781 -0.215591 -0.141358 11 6 0 -0.888445 -1.567468 0.262996 12 6 0 -1.430072 0.804262 1.015044 13 6 0 -3.037044 -0.461441 -0.474262 14 6 0 -0.806243 -2.524843 -0.929119 15 6 0 0.476068 -1.387616 0.873744 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518174 -0.259379 -1.770197 18 6 0 2.649623 -0.972642 1.061987 19 6 0 -5.304879 -1.123486 0.181531 20 6 0 -4.850661 -0.472855 -2.110415 21 6 0 -3.111904 2.667150 1.367499 22 6 0 2.402367 -1.318566 2.368225 23 6 0 -5.723346 -0.901795 -1.122326 24 6 0 3.944634 -0.566128 0.496869 25 6 0 -2.653388 3.757816 -0.355672 26 6 0 5.123524 -0.588483 1.258135 27 6 0 4.012534 -0.142309 -0.838904 28 6 0 6.332665 -0.196599 0.707986 29 6 0 5.216836 0.251297 -1.400574 30 6 0 6.386791 0.227279 -0.628469 31 6 0 7.632062 0.631936 -1.200404 32 1 0 -1.531293 -2.011221 1.029342 33 1 0 -0.370848 1.027308 1.166605 34 1 0 -1.849752 0.411554 1.941045 35 1 0 -0.150373 -2.115441 -1.698758 36 1 0 -1.797041 -2.688999 -1.360407 37 1 0 -0.407154 -3.490125 -0.606777 38 1 0 -1.063171 1.229307 -1.327849 39 1 0 -2.812919 0.067713 -2.525797 40 1 0 -5.990691 -1.460186 0.949710 41 1 0 -5.210857 -0.312627 -3.120342 42 1 0 -3.526564 2.297238 2.294924 43 1 0 3.085493 -1.356994 3.204656 44 1 0 -2.666584 4.519251 -1.123500 45 1 0 5.103903 -0.920204 2.290948 46 1 0 3.102742 -0.125551 -1.428277 47 1 0 7.237928 -0.218761 1.305241 48 1 0 5.258008 0.578681 -2.434064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128347 4.803021 7 N 5.937864 4.750811 6.550338 2.774373 1.351300 8 N 7.162866 4.990997 6.397778 4.786302 2.189984 9 N 9.353281 12.851136 15.796476 9.550676 11.078805 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091810 6.383440 2.818810 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257453 9.977697 4.400758 5.653839 19 C 6.535786 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832683 6.107912 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143446 5.873027 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137370 5.196570 6.605734 25 C 7.079828 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722198 12.439755 6.561258 7.726139 27 C 4.975674 8.068266 11.082545 4.920075 6.692796 28 C 6.079266 9.998244 13.545097 7.484227 8.744541 29 C 6.293515 9.431193 12.304509 6.089748 7.842769 30 C 6.767551 10.322412 13.489060 7.286218 8.801441 31 C 8.192396 11.712851 14.749168 8.511257 10.037896 32 H 2.768475 2.335638 6.072308 3.304540 4.108583 33 H 3.280479 3.894756 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951598 6.939526 2.532280 5.194759 36 H 4.783734 3.902347 5.447987 3.104777 5.175962 37 H 3.818118 4.597138 7.066980 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461618 6.134075 4.881019 2.132005 43 H 2.447239 6.817467 11.111315 6.188432 6.698280 44 H 8.013487 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692559 12.674609 7.055251 7.966059 46 H 4.905846 7.453331 10.162602 3.997372 6.046939 47 H 6.778647 10.853232 14.536705 8.521250 9.645804 48 H 7.116989 9.911680 12.426775 6.247253 8.153871 6 7 8 9 10 6 N 0.000000 7 N 5.082034 0.000000 8 N 6.953508 2.254588 0.000000 9 N 7.612266 10.682319 12.665970 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427774 1.547233 13 C 4.673094 3.425791 4.413727 11.829572 1.535099 14 C 3.026474 5.382754 7.028211 10.101646 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522447 4.315645 4.695326 12.928532 2.577940 17 C 5.502029 3.708721 4.733290 12.225793 2.548383 18 C 1.377346 5.984842 7.748967 6.865691 4.442052 19 C 6.853256 5.239070 5.248139 14.226297 3.868046 20 C 6.837349 4.737829 5.279651 13.580011 3.844457 21 C 6.049371 2.198897 1.323978 12.262045 3.605418 22 C 2.314934 6.472795 7.941882 7.775207 4.817182 23 C 7.397789 5.390299 5.499144 14.499888 4.333218 24 C 2.453921 6.697901 8.592387 5.395662 5.551377 25 C 6.390928 1.323776 1.353400 11.713752 4.126992 26 C 3.744088 7.869222 9.650908 4.833085 6.837458 27 C 2.830059 6.511828 8.586817 4.834392 5.615290 28 C 4.878651 8.728051 10.575652 3.510943 7.937043 29 C 4.215343 7.521616 9.610450 3.512008 6.907430 30 C 5.072482 8.577201 10.561811 2.592093 7.972799 31 C 6.467294 9.708455 11.697461 1.163263 9.290396 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956694 2.732893 4.161228 9.451443 2.160266 34 H 4.061694 3.303249 3.920119 11.111786 2.194168 35 H 2.797758 5.289830 7.174567 9.319129 2.831703 36 H 4.064221 5.509606 6.985309 11.066974 2.767778 37 H 3.259650 6.386862 7.987360 10.143919 3.502204 38 H 3.785932 1.919978 4.054047 9.718779 1.934198 39 H 5.275932 3.553410 4.964694 11.525926 2.708999 40 H 7.584331 6.075595 5.804475 15.064481 4.730885 41 H 7.579725 5.313030 5.865507 13.991208 4.713961 42 H 6.402699 3.228132 2.152452 12.870188 4.015215 43 H 3.358863 7.333002 8.684138 7.746891 5.836770 44 H 7.093246 2.103200 2.150051 11.871248 4.960903 45 H 4.108000 8.274693 9.898328 5.633974 7.127689 46 H 2.448954 5.778974 7.937024 5.653882 4.836741 47 H 5.845271 9.672676 11.442650 3.493067 8.914861 48 H 4.844355 7.665605 9.815222 3.495149 7.235743 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450112 5.912661 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570811 7.049672 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704361 8.343393 6.610273 4.731302 27 C 5.221576 5.827098 7.066212 5.376357 4.121959 28 C 7.363541 7.833013 9.447714 7.685365 5.978773 29 C 6.584059 7.093826 8.336221 6.648812 5.507581 30 C 7.546184 8.008582 9.450226 7.707419 6.308817 31 C 8.920648 9.330604 10.749538 9.013536 7.719387 32 H 1.094283 2.817337 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630706 5.713422 3.427732 5.394069 7.032030 42 H 5.101407 2.874430 3.939331 6.406798 5.623074 43 H 4.948722 5.464041 7.198743 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982573 45 H 6.359228 6.877102 8.609986 6.919069 4.862489 46 H 4.568272 5.232664 6.222535 4.613667 3.713694 47 H 8.303206 8.732984 10.430751 8.661354 6.875694 48 H 7.046912 7.528456 8.586650 6.976522 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824349 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309845 6.821775 4.537023 4.997880 22 C 6.661478 7.300768 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805587 1.470261 9.271655 9.174086 25 C 4.907325 4.345871 7.246304 5.580869 5.079932 26 C 9.131702 9.162863 2.511223 10.497471 10.528289 27 C 8.122977 7.588977 2.482009 9.424339 8.960035 28 C 10.328023 10.157971 3.780524 11.686261 11.536312 29 C 9.444109 8.757729 3.762024 10.728447 10.118438 30 C 10.474147 9.982420 4.273626 11.797280 11.356350 31 C 11.819734 11.200307 5.702437 13.128430 12.564516 32 H 2.737828 3.854097 4.308105 3.968224 4.821084 33 H 4.139578 4.492887 3.624085 5.471832 5.749616 34 H 2.893106 4.123966 4.788853 4.170149 5.118786 35 H 4.556738 3.846058 4.094836 5.575697 4.996025 36 H 3.357629 3.005542 5.346652 4.139243 3.846870 37 H 4.534873 4.633542 4.297252 5.496373 5.577599 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706032 4.802246 7.096304 4.396611 5.369699 43 H 7.580029 8.340404 2.220076 8.921443 9.592405 44 H 5.794191 4.896808 7.949799 6.364289 5.537627 45 H 9.253810 9.553523 2.745284 10.622321 10.893368 46 H 7.362245 6.631090 2.669138 8.618320 7.990154 47 H 11.258329 11.187212 4.656184 12.625500 12.564444 48 H 9.784756 8.841066 4.629541 11.014231 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810686 2.539041 9.808380 0.000000 25 C 2.090242 7.664850 5.632440 7.934558 0.000000 26 C 8.856263 3.028204 11.109427 1.403498 9.054008 27 C 7.969874 3.776492 9.769571 1.403040 7.738153 28 C 9.891203 4.411627 12.214530 2.425657 9.875116 29 C 9.103103 4.958786 11.004301 2.426308 8.679166 30 C 10.008100 5.219717 12.172680 2.803571 9.708962 31 C 11.232499 6.624899 13.443413 4.232401 10.783097 32 H 4.949730 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648760 3.870787 34 H 2.647583 4.610457 5.110172 6.051150 4.137416 35 H 6.406699 4.867426 5.732648 4.897982 6.524118 36 H 6.152940 5.780640 4.320493 6.397100 6.580596 37 H 7.008957 4.632462 5.935246 5.357784 7.592185 38 H 3.678261 5.671206 5.128457 5.624171 3.141222 39 H 4.690866 7.285082 3.373465 7.429858 4.283895 40 H 5.049441 8.513263 2.162546 9.985744 6.330020 41 H 5.781470 9.439145 2.145188 9.847411 5.545498 42 H 1.081154 6.944900 5.170808 8.200651 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471834 44 H 3.135867 8.483308 6.223466 8.496757 1.081442 45 H 9.012289 2.731842 11.352538 2.165178 9.437375 46 H 7.364602 4.040698 8.865438 2.146876 7.025956 47 H 10.744830 5.071702 13.204327 3.408799 10.789343 48 H 9.427036 5.900526 11.158074 3.409678 8.775922 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727764 4.960253 6.829741 6.197969 7.037614 34 H 7.077642 6.511626 8.297122 7.818489 8.630005 35 H 6.236089 4.686405 7.176639 5.873440 7.026263 36 H 7.691758 6.364648 8.751138 7.605355 8.718688 37 H 6.518115 5.549359 7.615843 6.801295 7.744498 38 H 6.947437 5.280453 7.802322 6.356122 7.549512 39 H 8.816794 7.033955 9.704067 8.110289 9.394678 40 H 11.152613 10.246972 12.390326 11.578500 12.591276 41 H 11.227047 9.502889 12.162338 10.583591 11.874610 42 H 9.177491 8.521166 10.292813 9.710285 10.540662 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614932 8.149954 10.323762 8.968864 10.031434 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354975 3.255477 0.000000 34 H 9.991099 2.608152 1.779345 0.000000 35 H 8.268175 3.059467 4.258614 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776223 37 H 9.053881 2.475426 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313183 4.529720 4.582422 3.541089 40 H 13.949170 4.494019 6.149578 4.651186 6.446167 41 H 13.019943 5.800370 6.602956 6.118750 5.556937 42 H 11.811244 4.913819 3.583904 2.548084 6.842507 43 H 6.635637 5.145359 4.667423 5.392691 5.923643 44 H 11.008144 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841622 5.918602 7.088676 6.704757 46 H 4.597874 5.574040 4.486460 6.013984 3.823033 47 H 2.675311 8.954790 7.711380 9.131674 8.198072 48 H 2.675982 8.049682 6.697022 8.348039 6.086834 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160634 4.704100 2.417850 0.000000 40 H 4.943007 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359051 4.690389 43 H 6.815656 5.592482 6.666631 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669480 7.148534 45 H 8.005251 6.735952 7.466519 9.319500 11.188410 46 H 5.530257 4.930983 4.381844 6.019713 9.493503 47 H 9.738501 8.532579 8.828268 10.760039 13.291497 48 H 7.848833 7.210285 6.450142 8.087605 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814442 4.166836 9.292447 0.000000 45 H 11.663854 9.210696 2.258235 10.081002 0.000000 46 H 8.486107 7.979964 4.793831 7.412975 4.297529 47 H 13.212375 11.098829 4.705960 11.244861 2.453101 48 H 10.529129 10.123511 6.345220 8.946778 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687802088 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2966. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3032 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2966. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3493 3063. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 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 0.000000568 -0.000002857 -0.000001937 2 9 0.000000360 -0.000002043 -0.000000479 3 9 -0.000000283 0.000001370 0.000000263 4 8 -0.000000259 0.000001370 0.000000591 5 7 0.000000160 -0.000000846 0.000002717 6 7 0.000000012 -0.000000261 -0.000001316 7 7 -0.000000229 0.000000356 0.000003575 8 7 0.000000022 -0.000000838 0.000004938 9 7 -0.000000371 0.000002050 -0.000000577 10 6 -0.000000027 0.000000116 0.000000176 11 6 0.000000148 -0.000000371 -0.000001440 12 6 0.000000180 -0.000001156 0.000001284 13 6 -0.000000096 0.000000398 0.000000238 14 6 -0.000000125 0.000001004 -0.000002528 15 6 0.000000210 -0.000000948 -0.000001600 16 6 0.000000193 -0.000000648 -0.000000040 17 6 -0.000000359 0.000001849 0.000000498 18 6 0.000000321 -0.000001122 -0.000001510 19 6 0.000000041 -0.000000365 -0.000000106 20 6 -0.000000390 0.000002196 0.000000530 21 6 0.000000234 -0.000001686 0.000003668 22 6 0.000000485 -0.000002577 -0.000001883 23 6 -0.000000190 0.000001062 0.000000283 24 6 0.000000080 -0.000000477 -0.000001346 25 6 -0.000000115 0.000000264 0.000004787 26 6 0.000000238 -0.000001283 -0.000001616 27 6 -0.000000146 0.000001009 -0.000000820 28 6 0.000000155 -0.000000652 -0.000001385 29 6 -0.000000328 0.000001673 -0.000000677 30 6 -0.000000164 0.000000829 -0.000000928 31 6 -0.000000192 0.000001534 -0.000000754 32 1 0.000000264 -0.000001212 -0.000001823 33 1 0.000000199 -0.000001337 0.000001308 34 1 0.000000382 -0.000002226 0.000000932 35 1 -0.000000285 0.000001852 -0.000002223 36 1 -0.000000205 0.000001436 -0.000002525 37 1 -0.000000025 0.000000635 -0.000003697 38 1 -0.000000297 0.000001408 0.000001666 39 1 -0.000000510 0.000002705 0.000000742 40 1 0.000000234 -0.000001237 -0.000000304 41 1 -0.000000615 0.000003296 0.000000810 42 1 0.000000379 -0.000002677 0.000003404 43 1 0.000000691 -0.000003500 -0.000002013 44 1 -0.000000353 0.000001160 0.000005653 45 1 0.000000503 -0.000002439 -0.000001943 46 1 -0.000000280 0.000001650 -0.000000672 47 1 0.000000280 -0.000001284 -0.000001610 48 1 -0.000000495 0.000002821 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000017 Search for a local minimum. Step number 166 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 166 DE= 2.91D-11 DEPred=-1.72D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.21246090D-13. 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=T Rises=F RFO-DIIS coefs: 0.66354 0.33646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 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0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.818125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717535 2.571040 2 9 0 -3.569024 -1.119693 1.742119 3 9 0 -7.011744 -1.113250 -1.426512 4 8 0 -0.871374 0.273063 -1.265550 5 7 0 -2.120332 2.042582 0.712812 6 7 0 1.547397 -1.021879 0.237519 7 7 0 -1.811952 2.737051 -0.404607 8 7 0 -3.473017 3.764849 0.721298 9 7 0 8.646052 0.961560 -1.665547 10 6 0 -1.558781 -0.215589 -0.141353 11 6 0 -0.888444 -1.567464 0.263002 12 6 0 -1.430077 0.804264 1.015049 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806241 -2.524840 -0.929112 15 6 0 0.476069 -1.387609 0.873749 16 6 0 -3.968787 -0.897417 0.469186 17 6 0 -3.518170 -0.259379 -1.770198 18 6 0 2.649625 -0.972637 1.061989 19 6 0 -5.304878 -1.123491 0.181523 20 6 0 -4.850655 -0.472858 -2.110421 21 6 0 -3.111916 2.667148 1.367498 22 6 0 2.402368 -1.318553 2.368229 23 6 0 -5.723342 -0.901800 -1.122334 24 6 0 3.944636 -0.566127 0.496868 25 6 0 -2.653395 3.757817 -0.355670 26 6 0 5.123530 -0.588497 1.258128 27 6 0 4.012533 -0.142299 -0.838902 28 6 0 6.332670 -0.196617 0.707977 29 6 0 5.216835 0.251304 -1.400575 30 6 0 6.386793 0.227272 -0.628474 31 6 0 7.632064 0.631925 -1.200412 32 1 0 -1.531291 -2.011217 1.029349 33 1 0 -0.370854 1.027313 1.166613 34 1 0 -1.849759 0.411556 1.941049 35 1 0 -0.150372 -2.115438 -1.698753 36 1 0 -1.797038 -2.688999 -1.360398 37 1 0 -0.407149 -3.490121 -0.606770 38 1 0 -1.063171 1.229311 -1.327843 39 1 0 -2.812912 0.067715 -2.525796 40 1 0 -5.990692 -1.460192 0.949701 41 1 0 -5.210848 -0.312629 -3.120348 42 1 0 -3.526580 2.297234 2.294920 43 1 0 3.085495 -1.356975 3.204660 44 1 0 -2.666590 4.519252 -1.123497 45 1 0 5.103911 -0.920229 2.290939 46 1 0 3.102738 -0.125529 -1.428271 47 1 0 7.237936 -0.218791 1.305228 48 1 0 5.258005 0.578695 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081993 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719876 3.128346 4.803027 7 N 5.937858 4.750812 6.550339 2.774373 1.351300 8 N 7.162862 4.990997 6.397775 4.786301 2.189984 9 N 9.353281 12.851143 15.796472 9.550676 11.078818 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678390 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535790 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143441 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636241 11.137369 5.196567 6.605743 25 C 7.079823 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722208 12.439756 6.561258 7.726156 27 C 4.975673 8.068270 11.082541 4.920071 6.692799 28 C 6.079266 9.998254 13.545097 7.484228 8.744558 29 C 6.293515 9.431197 12.304504 6.089745 7.842774 30 C 6.767551 10.322419 13.489057 7.286217 8.801453 31 C 8.192396 11.712858 14.749165 8.511257 10.037909 32 H 2.768476 2.335640 6.072311 3.304541 4.108583 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939519 2.532281 5.194759 36 H 4.783735 3.902342 5.447982 3.104781 5.175962 37 H 3.818123 4.597137 7.066978 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871825 3.461615 6.134071 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188426 6.698278 44 H 8.013480 6.389354 7.120201 4.612277 3.131186 45 H 4.435788 8.692571 12.674612 7.055253 7.966079 46 H 4.905846 7.453332 10.162596 3.997365 6.046934 47 H 6.778647 10.853243 14.536707 8.521252 9.645825 48 H 7.116989 9.911683 12.426768 6.247249 8.153872 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612266 10.682330 12.665989 0.000000 10 C 3.231407 2.975143 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427785 1.547233 13 C 4.673094 3.425792 4.413725 11.829572 1.535099 14 C 3.026471 5.382755 7.028210 10.101641 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315647 4.695324 12.928535 2.577940 17 C 5.502027 3.708721 4.733287 12.225789 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226298 3.868046 20 C 6.837347 4.737830 5.279648 13.580006 3.844457 21 C 6.049378 2.198897 1.323978 12.262064 3.605417 22 C 2.314934 6.472792 7.941883 7.775207 4.817181 23 C 7.397788 5.390301 5.499141 14.499885 4.333218 24 C 2.453921 6.697907 8.592398 5.395662 5.551379 25 C 6.390933 1.323776 1.353400 11.713766 4.126992 26 C 3.744087 7.869235 9.650929 4.833085 6.837462 27 C 2.830059 6.511827 8.586820 4.834392 5.615290 28 C 4.878650 8.728065 10.575675 3.510943 7.937048 29 C 4.215344 7.521618 9.610456 3.512008 6.907431 30 C 5.072482 8.577210 10.561827 2.592093 7.972801 31 C 6.467294 9.708466 11.697479 1.163263 9.290399 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956703 2.732892 4.161228 9.451457 2.160266 34 H 4.061702 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174565 9.319125 2.831702 36 H 4.064219 5.509608 6.985307 11.066970 2.767779 37 H 3.259645 6.386862 7.987359 10.143910 3.502204 38 H 3.785932 1.919979 4.054046 9.718782 1.934199 39 H 5.275928 3.553410 4.964691 11.525920 2.708999 40 H 7.584333 6.075596 5.804474 15.064484 4.730885 41 H 7.579722 5.313031 5.865503 13.991200 4.713960 42 H 6.402707 3.228132 2.152452 12.870209 4.015213 43 H 3.358863 7.332997 8.684138 7.746890 5.836769 44 H 7.093249 2.103200 2.150051 11.871261 4.960903 45 H 4.107999 8.274709 9.898354 5.633975 7.127694 46 H 2.448956 5.778965 7.937018 5.653882 4.836738 47 H 5.845271 9.672694 11.442678 3.493067 8.914866 48 H 4.844356 7.665603 9.815223 3.495148 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181649 6.530931 24 C 4.941258 5.570820 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171910 6.704374 8.343396 6.610266 4.731302 27 C 5.221576 5.827102 7.066210 5.376357 4.121959 28 C 7.363540 7.833027 9.447716 7.685358 5.978773 29 C 6.584059 7.093832 8.336220 6.648812 5.507581 30 C 7.546183 8.008592 9.450227 7.707415 6.308817 31 C 8.920648 9.330615 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128195 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149369 5.092273 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359226 6.877119 8.609991 6.919060 4.862488 46 H 4.568273 5.232662 6.222530 4.613672 3.713695 47 H 8.303205 8.733001 10.430755 8.661346 6.875693 48 H 7.046913 7.528459 8.586647 6.976523 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309842 6.821783 4.537021 4.997876 22 C 6.661481 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345870 7.246307 5.580869 5.079932 26 C 9.131707 9.162862 2.511223 10.497475 10.528288 27 C 8.122977 7.588972 2.482009 9.424338 8.960029 28 C 10.328028 10.157969 3.780524 11.686265 11.536310 29 C 9.444110 8.757724 3.762024 10.728446 10.118431 30 C 10.474150 9.982417 4.273626 11.797281 11.356346 31 C 11.819737 11.200303 5.702437 13.128432 12.564511 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893107 4.123966 4.788861 4.170150 5.118786 35 H 4.556734 3.846052 4.094835 5.575691 4.996018 36 H 3.357624 3.005541 5.346651 4.139237 3.846867 37 H 4.534872 4.633541 4.297248 5.496372 5.577597 38 H 4.024287 2.904978 4.934037 5.079956 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802242 7.096314 4.396607 5.369694 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949801 6.364290 5.537627 45 H 9.253818 9.553524 2.745284 10.622327 10.893369 46 H 7.362243 6.631082 2.669138 8.618317 7.990146 47 H 11.258336 11.187211 4.656184 12.625506 12.564443 48 H 9.784755 8.841059 4.629541 11.014228 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810698 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632440 7.934565 0.000000 26 C 8.856284 3.028205 11.109428 1.403498 9.054024 27 C 7.969879 3.776492 9.769567 1.403040 7.738152 28 C 9.891225 4.411627 12.214531 2.425657 9.875134 29 C 9.103111 4.958786 11.004297 2.426308 8.679169 30 C 10.008116 5.219717 12.172678 2.803570 9.708974 31 C 11.232516 6.624899 13.443411 4.232401 10.783110 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825929 6.132690 4.648771 3.870787 34 H 2.647583 4.610461 5.110173 6.051161 4.137416 35 H 6.406697 4.867427 5.732641 4.897980 6.524118 36 H 6.152937 5.780640 4.320488 6.397097 6.580597 37 H 7.008956 4.632462 5.935245 5.357778 7.592185 38 H 3.678260 5.671201 5.128457 5.624171 3.141221 39 H 4.690863 7.285079 3.373465 7.429853 4.283893 40 H 5.049439 8.513269 2.162547 9.985748 6.330021 41 H 5.781466 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944906 5.170804 8.200665 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471830 44 H 3.135867 8.483305 6.223467 8.496763 1.081442 45 H 9.012315 2.731843 11.352541 2.165178 9.437396 46 H 7.364598 4.040697 8.865433 2.146876 7.025946 47 H 10.744858 5.071702 13.204329 3.408799 10.789366 48 H 9.427039 5.900526 11.158068 3.409678 8.775920 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520687 8.393764 33 H 5.727781 4.960258 6.829758 6.197977 7.037628 34 H 7.077658 6.511632 8.297138 7.818496 8.630018 35 H 6.236083 4.686406 7.176633 5.873439 7.026259 36 H 7.691752 6.364649 8.751132 7.605355 8.718684 37 H 6.518103 5.549358 7.615831 6.801293 7.744490 38 H 6.947441 5.280449 7.802327 6.356120 7.549514 39 H 8.816791 7.033947 9.704063 8.110282 9.394672 40 H 11.152619 10.246973 12.390331 11.578501 12.591279 41 H 11.227044 9.502882 12.162333 10.583582 11.874604 42 H 9.177515 8.521172 10.292837 9.710295 10.540680 43 H 2.921152 4.322642 4.257229 5.323284 5.301068 44 H 9.614947 8.149953 10.323779 8.968865 10.031445 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255475 0.000000 34 H 9.991112 2.608151 1.779345 0.000000 35 H 8.268171 3.059467 4.258617 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529434 1.776223 37 H 9.053873 2.475427 4.853186 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486850 39 H 10.543837 4.313185 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651187 6.446161 41 H 13.019936 5.800373 6.602956 6.118750 5.556930 42 H 11.811264 4.913817 3.583906 2.548084 6.842505 43 H 6.635637 5.145360 4.667421 5.392695 5.923644 44 H 11.008156 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841620 5.918621 7.088695 6.704748 46 H 4.597874 5.574042 4.486459 6.013985 3.823039 47 H 2.675311 8.954789 7.711399 9.131693 8.198065 48 H 2.675982 8.049683 6.697027 8.348044 6.086836 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943000 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359047 4.690385 43 H 6.815657 5.592483 6.666625 8.346201 9.352683 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005243 6.735936 7.466525 9.319498 11.188418 46 H 5.530262 4.930988 4.381835 6.019703 9.493500 47 H 9.738494 8.532564 8.828275 10.760036 13.291504 48 H 7.848835 7.210286 6.450138 8.087596 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814442 4.166836 9.292442 0.000000 45 H 11.663852 9.210725 2.258237 10.081022 0.000000 46 H 8.486098 7.979962 4.793830 7.412964 4.297529 47 H 13.212371 11.098859 4.705961 11.244883 2.453101 48 H 10.529118 10.123516 6.345218 8.946774 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686596694 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3596 838. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1636 1441. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 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 0.000000561 -0.000002848 -0.000002067 2 9 0.000000374 -0.000002019 -0.000000582 3 9 -0.000000276 0.000001370 0.000000272 4 8 -0.000000251 0.000001393 0.000000537 5 7 0.000000133 -0.000000818 0.000002626 6 7 0.000000126 -0.000000213 -0.000001368 7 7 -0.000000241 0.000000285 0.000003710 8 7 -0.000000055 -0.000000729 0.000004945 9 7 -0.000000219 0.000002105 -0.000000632 10 6 -0.000000025 0.000000098 0.000000229 11 6 0.000000119 -0.000000310 -0.000001426 12 6 0.000000118 -0.000001088 0.000001311 13 6 -0.000000130 0.000000390 0.000000245 14 6 -0.000000114 0.000000957 -0.000002535 15 6 0.000000037 -0.000001072 -0.000001425 16 6 0.000000142 -0.000000686 0.000000053 17 6 -0.000000312 0.000001852 0.000000523 18 6 0.000000433 -0.000001115 -0.000001429 19 6 0.000000148 -0.000000352 -0.000000063 20 6 -0.000000454 0.000002192 0.000000506 21 6 0.000000392 -0.000001833 0.000003717 22 6 0.000000523 -0.000002576 -0.000001916 23 6 -0.000000220 0.000001065 0.000000285 24 6 0.000000089 -0.000000465 -0.000001362 25 6 -0.000000100 0.000000243 0.000004726 26 6 0.000000188 -0.000001286 -0.000001614 27 6 -0.000000105 0.000000998 -0.000000810 28 6 0.000000170 -0.000000622 -0.000001410 29 6 -0.000000282 0.000001651 -0.000000650 30 6 -0.000000026 0.000000896 -0.000001025 31 6 -0.000000580 0.000001398 -0.000000607 32 1 0.000000266 -0.000001184 -0.000001852 33 1 0.000000175 -0.000001342 0.000001307 34 1 0.000000402 -0.000002229 0.000000897 35 1 -0.000000278 0.000001860 -0.000002227 36 1 -0.000000203 0.000001437 -0.000002525 37 1 -0.000000032 0.000000640 -0.000003691 38 1 -0.000000285 0.000001402 0.000001681 39 1 -0.000000500 0.000002699 0.000000720 40 1 0.000000227 -0.000001232 -0.000000325 41 1 -0.000000622 0.000003302 0.000000784 42 1 0.000000377 -0.000002648 0.000003388 43 1 0.000000684 -0.000003496 -0.000002036 44 1 -0.000000360 0.000001172 0.000005639 45 1 0.000000495 -0.000002411 -0.000001945 46 1 -0.000000264 0.000001633 -0.000000680 47 1 0.000000261 -0.000001263 -0.000001590 48 1 -0.000000507 0.000002797 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000040 Search for a local minimum. Step number 167 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 167 DE= -3.18D-11 DEPred=-1.82D-12 R= 1.75D+01 Trust test= 1.75D+01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.86258044D-12. 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=T Rises=F RFO-DIIS coefs: 0.32824 0.67176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 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0.00000 1.92750 A55 2.14419 0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 -0.00000 0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 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-0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.000708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717554 2.571033 2 9 0 -3.569019 -1.119689 1.742123 3 9 0 -7.011751 -1.113242 -1.426496 4 8 0 -0.871376 0.273056 -1.265559 5 7 0 -2.120322 2.042581 0.712805 6 7 0 1.547395 -1.021882 0.237516 7 7 0 -1.811946 2.737046 -0.404617 8 7 0 -3.472999 3.764854 0.721295 9 7 0 8.646046 0.961584 -1.665533 10 6 0 -1.558781 -0.215593 -0.141358 11 6 0 -0.888446 -1.567469 0.262997 12 6 0 -1.430070 0.804262 1.015042 13 6 0 -3.037044 -0.461442 -0.474261 14 6 0 -0.806244 -2.524845 -0.929117 15 6 0 0.476067 -1.387618 0.873744 16 6 0 -3.968786 -0.897414 0.469190 17 6 0 -3.518175 -0.259381 -1.770196 18 6 0 2.649622 -0.972644 1.061988 19 6 0 -5.304879 -1.123485 0.181533 20 6 0 -4.850663 -0.472857 -2.110414 21 6 0 -3.111900 2.667153 1.367496 22 6 0 2.402366 -1.318570 2.368225 23 6 0 -5.723347 -0.901795 -1.122323 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653384 3.757815 -0.355678 26 6 0 5.123525 -0.588491 1.258133 27 6 0 4.012531 -0.142300 -0.838901 28 6 0 6.332665 -0.196605 0.707985 29 6 0 5.216833 0.251308 -1.400570 30 6 0 6.386789 0.227283 -0.628467 31 6 0 7.632060 0.631943 -1.200402 32 1 0 -1.531294 -2.011221 1.029343 33 1 0 -0.370846 1.027307 1.166602 34 1 0 -1.849751 0.411556 1.941043 35 1 0 -0.150373 -2.115445 -1.698758 36 1 0 -1.797042 -2.689001 -1.360405 37 1 0 -0.407155 -3.490127 -0.606775 38 1 0 -1.063171 1.229304 -1.327852 39 1 0 -2.812920 0.067710 -2.525798 40 1 0 -5.990691 -1.460183 0.949714 41 1 0 -5.210859 -0.312629 -3.120340 42 1 0 -3.526559 2.297243 2.294921 43 1 0 3.085493 -1.356997 3.204656 44 1 0 -2.666580 4.519249 -1.123507 45 1 0 5.103905 -0.920220 2.290944 46 1 0 3.102739 -0.125536 -1.428272 47 1 0 7.237929 -0.218772 1.305238 48 1 0 5.258004 0.578699 -2.434057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.082001 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333957 8.719877 3.128347 4.803018 7 N 5.937867 4.750811 6.550338 2.774372 1.351300 8 N 7.162869 4.991000 6.397780 4.786302 2.189985 9 N 9.353280 12.851134 15.796476 9.550675 11.078797 10 C 3.865293 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914420 4.091810 6.383441 2.818809 5.028329 15 C 1.750525 4.145912 7.837972 3.024906 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481341 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257452 9.977697 4.400758 5.653838 19 C 6.535786 2.334237 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663985 21 C 5.965192 3.832685 6.107914 4.205309 1.342362 22 C 1.712523 6.007412 10.152225 5.143447 5.873028 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636233 11.137370 5.196569 6.605731 25 C 7.079831 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722198 12.439755 6.561259 7.726140 27 C 4.975673 8.068263 11.082544 4.920072 6.692787 28 C 6.079266 9.998243 13.545097 7.484228 8.744539 29 C 6.293515 9.431190 12.304509 6.089745 7.842759 30 C 6.767551 10.322410 13.489060 7.286216 8.801435 31 C 8.192395 11.712849 14.749168 8.511255 10.037889 32 H 2.768475 2.335638 6.072307 3.304540 4.108584 33 H 3.280482 3.894756 7.443636 2.595156 2.073012 34 H 3.418391 2.310880 6.349139 3.355398 2.059616 35 H 4.381661 4.951598 6.939527 2.532280 5.194758 36 H 4.783733 3.902348 5.447988 3.104776 5.175962 37 H 3.818117 4.597138 7.066980 3.848512 5.940294 38 H 5.212539 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855951 40 H 6.937093 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871828 3.461621 6.134078 4.881019 2.132005 43 H 2.447239 6.817467 11.111315 6.188433 6.698281 44 H 8.013489 6.389355 7.120201 4.612276 3.131186 45 H 4.435788 8.692560 12.674609 7.055254 7.966063 46 H 4.905846 7.453327 10.162601 3.997367 6.046926 47 H 6.778647 10.853232 14.536706 8.521251 9.645805 48 H 7.116989 9.911676 12.426774 6.247248 8.153858 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682311 12.665960 0.000000 10 C 3.231404 2.975142 4.500262 10.384958 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578358 2.428357 3.609010 10.427769 1.547233 13 C 4.673093 3.425791 4.413728 11.829570 1.535099 14 C 3.026475 5.382753 7.028212 10.101648 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522446 4.315645 4.695328 12.928531 2.577940 17 C 5.502029 3.708720 4.733291 12.225793 2.548384 18 C 1.377346 5.984841 7.748965 6.865691 4.442052 19 C 6.853256 5.239070 5.248141 14.226296 3.868046 20 C 6.837349 4.737829 5.279653 13.580011 3.844457 21 C 6.049368 2.198897 1.323978 12.262036 3.605418 22 C 2.314934 6.472797 7.941882 7.775207 4.817183 23 C 7.397789 5.390299 5.499146 14.499887 4.333218 24 C 2.453921 6.697898 8.592383 5.395662 5.551376 25 C 6.390925 1.323776 1.353400 11.713742 4.126992 26 C 3.744087 7.869224 9.650908 4.833085 6.837458 27 C 2.830059 6.511818 8.586806 4.834392 5.615287 28 C 4.878651 8.728051 10.575650 3.510943 7.937043 29 C 4.215343 7.521605 9.610437 3.512008 6.907427 30 C 5.072482 8.577195 10.561803 2.592093 7.972797 31 C 6.467294 9.708448 11.697452 1.163263 9.290395 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956692 2.732893 4.161228 9.451437 2.160266 34 H 4.061693 3.303249 3.920119 11.111781 2.194168 35 H 2.797759 5.289829 7.174567 9.319132 2.831703 36 H 4.064222 5.509604 6.985310 11.066977 2.767778 37 H 3.259652 6.386861 7.987361 10.143923 3.502204 38 H 3.785931 1.919977 4.054047 9.718776 1.934198 39 H 5.275932 3.553409 4.964695 11.525926 2.708999 40 H 7.584330 6.075595 5.804478 15.064480 4.730885 41 H 7.579725 5.313029 5.865509 13.991208 4.713961 42 H 6.402696 3.228132 2.152452 12.870179 4.015215 43 H 3.358863 7.333004 8.684139 7.746890 5.836771 44 H 7.093243 2.103200 2.150051 11.871238 4.960903 45 H 4.108000 8.274698 9.898333 5.633974 7.127690 46 H 2.448955 5.778959 7.937009 5.653882 4.836736 47 H 5.845271 9.672678 11.442650 3.493067 8.914861 48 H 4.844356 7.665591 9.815205 3.495149 7.235739 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439441 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436769 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530930 24 C 4.941259 5.570809 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704361 8.343393 6.610272 4.731302 27 C 5.221577 5.827092 7.066210 5.376361 4.121959 28 C 7.363540 7.833012 9.447713 7.685365 5.978773 29 C 6.584060 7.093819 8.336219 6.648816 5.507581 30 C 7.546184 8.008578 9.450225 7.707420 6.308817 31 C 8.920648 9.330599 10.749537 9.013538 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545135 1.090927 2.745893 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783997 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467611 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101408 2.874431 3.939333 6.406799 5.623074 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288202 6.982572 45 H 6.359227 6.877106 8.609987 6.919066 4.862489 46 H 4.568273 5.232654 6.222531 4.613674 3.713695 47 H 8.303205 8.732985 10.430751 8.661353 6.875693 48 H 7.046913 7.528446 8.586647 6.976527 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824349 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309846 6.821773 4.537025 4.997881 22 C 6.661477 7.300769 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805587 1.470261 9.271654 9.174086 25 C 4.907326 4.345871 7.246302 5.580870 5.079933 26 C 9.131701 9.162864 2.511223 10.497471 10.528290 27 C 8.122975 7.588976 2.482009 9.424338 8.960035 28 C 10.328022 10.157971 3.780524 11.686261 11.536312 29 C 9.444107 8.757728 3.762024 10.728445 10.118437 30 C 10.474145 9.982420 4.273626 11.797278 11.356350 31 C 11.819733 11.200306 5.702437 13.128429 12.564516 32 H 2.737828 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123966 4.788852 4.170148 5.118785 35 H 4.556739 3.846058 4.094836 5.575698 4.996026 36 H 3.357630 3.005542 5.346652 4.139244 3.846870 37 H 4.534873 4.633542 4.297253 5.496374 5.577599 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706034 4.802247 7.096302 4.396613 5.369700 43 H 7.580029 8.340405 2.220076 8.921443 9.592405 44 H 5.794192 4.896808 7.949797 6.364291 5.537628 45 H 9.253811 9.553525 2.745284 10.622321 10.893369 46 H 7.362242 6.631088 2.669138 8.618318 7.990153 47 H 11.258329 11.187213 4.656184 12.625500 12.564445 48 H 9.784753 8.841064 4.629541 11.014229 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075061 8.853522 0.000000 24 C 7.810682 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632441 7.934554 0.000000 26 C 8.856263 3.028204 11.109427 1.403498 9.054008 27 C 7.969864 3.776492 9.769570 1.403040 7.738141 28 C 9.891201 4.411626 12.214530 2.425657 9.875115 29 C 9.103092 4.958786 11.004300 2.426308 8.679153 30 C 10.008093 5.219717 12.172679 2.803570 9.708954 31 C 11.232490 6.624899 13.443412 4.232400 10.783088 32 H 4.949732 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825930 6.132690 4.648757 3.870787 34 H 2.647583 4.610458 5.110172 6.051148 4.137416 35 H 6.406699 4.867426 5.732649 4.897983 6.524117 36 H 6.152941 5.780639 4.320493 6.397100 6.580596 37 H 7.008958 4.632461 5.935247 5.357786 7.592185 38 H 3.678261 5.671207 5.128457 5.624170 3.141221 39 H 4.690867 7.285083 3.373465 7.429858 4.283894 40 H 5.049444 8.513262 2.162546 9.985743 6.330022 41 H 5.781471 9.439145 2.145188 9.847411 5.545499 42 H 1.081154 6.944900 5.170811 8.200647 3.149823 43 H 7.614238 1.080627 9.824746 2.948848 8.471835 44 H 3.135867 8.483309 6.223467 8.496753 1.081442 45 H 9.012294 2.731843 11.352538 2.165178 9.437380 46 H 7.364588 4.040697 8.865437 2.146876 7.025939 47 H 10.744831 5.071702 13.204327 3.408799 10.789345 48 H 9.427021 5.900526 11.158072 3.409678 8.775904 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520688 8.393764 33 H 5.727765 4.960244 6.829740 6.197960 7.037609 34 H 7.077643 6.511620 8.297121 7.818483 8.630002 35 H 6.236088 4.686409 7.176639 5.873444 7.026265 36 H 7.691757 6.364652 8.751138 7.605358 8.718689 37 H 6.518113 5.549366 7.615843 6.801301 7.744501 38 H 6.947438 5.280447 7.802322 6.356116 7.549509 39 H 8.816795 7.033954 9.704068 8.110288 9.394678 40 H 11.152612 10.246971 12.390325 11.578499 12.591275 41 H 11.227048 9.502889 12.162339 10.583591 11.874611 42 H 9.177491 8.521156 10.292810 9.710274 10.540655 43 H 2.921151 4.322642 4.257229 5.323285 5.301068 44 H 9.614933 8.149943 10.323761 8.968850 10.031426 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354970 3.255478 0.000000 34 H 9.991095 2.608153 1.779345 0.000000 35 H 8.268177 3.059467 4.258613 4.745710 0.000000 36 H 9.998111 2.498180 4.714949 4.529436 1.776223 37 H 9.053885 2.475426 4.853185 4.878073 1.774293 38 H 8.716657 4.034416 2.596617 3.460217 3.486849 39 H 10.543843 4.313182 4.529720 4.582422 3.541089 40 H 13.949169 4.494019 6.149577 4.651185 6.446167 41 H 13.019944 5.800369 6.602956 6.118749 5.556938 42 H 11.811235 4.913821 3.583904 2.548084 6.842508 43 H 6.635637 5.145359 4.667425 5.392692 5.923642 44 H 11.008135 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841622 5.918606 7.088680 6.704754 46 H 4.597874 5.574041 4.486447 6.013976 3.823040 47 H 2.675310 8.954790 7.711381 9.131675 8.198071 48 H 2.675982 8.049683 6.697011 8.348031 6.086840 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160633 4.704100 2.417849 0.000000 40 H 4.943009 6.141596 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509242 5.359051 4.690392 43 H 6.815656 5.592481 6.666633 8.346206 9.352675 44 H 7.264371 8.337992 3.665571 4.669479 7.148536 45 H 8.005249 6.735947 7.466523 9.319502 11.188410 46 H 5.530263 4.930992 4.381835 6.019711 9.493501 47 H 9.738500 8.532577 8.828270 10.760040 13.291496 48 H 7.848838 7.210294 6.450134 8.087604 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814443 4.166837 9.292449 0.000000 45 H 11.663855 9.210700 2.258236 10.081008 0.000000 46 H 8.486106 7.979951 4.793830 7.412958 4.297529 47 H 13.212376 11.098829 4.705961 11.244863 2.453101 48 H 10.529128 10.123497 6.345219 8.946759 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688523084 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2528 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 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 0.000000575 -0.000002857 -0.000001876 2 9 0.000000396 -0.000002075 -0.000000314 3 9 -0.000000239 0.000001371 0.000000281 4 8 -0.000000255 0.000001334 0.000000601 5 7 0.000000070 -0.000000875 0.000002860 6 7 0.000000014 -0.000000273 -0.000001345 7 7 -0.000000104 0.000000429 0.000003398 8 7 0.000000087 -0.000001028 0.000004997 9 7 -0.000000455 0.000002014 -0.000000541 10 6 -0.000000035 0.000000094 0.000000136 11 6 0.000000087 -0.000000358 -0.000001480 12 6 0.000000220 -0.000001248 0.000001259 13 6 -0.000000066 0.000000445 0.000000156 14 6 -0.000000124 0.000001001 -0.000002546 15 6 0.000000354 -0.000000925 -0.000001629 16 6 0.000000128 -0.000000613 -0.000000213 17 6 -0.000000370 0.000001839 0.000000531 18 6 0.000000122 -0.000001144 -0.000001552 19 6 0.000000004 -0.000000379 -0.000000100 20 6 -0.000000367 0.000002190 0.000000583 21 6 0.000000100 -0.000001532 0.000003691 22 6 0.000000499 -0.000002600 -0.000001787 23 6 -0.000000195 0.000001070 0.000000245 24 6 0.000000121 -0.000000468 -0.000001304 25 6 -0.000000191 0.000000333 0.000004829 26 6 0.000000355 -0.000001272 -0.000001557 27 6 -0.000000197 0.000001027 -0.000000937 28 6 0.000000139 -0.000000640 -0.000001403 29 6 -0.000000269 0.000001669 -0.000000678 30 6 -0.000000178 0.000000813 -0.000000889 31 6 -0.000000080 0.000001576 -0.000000811 32 1 0.000000261 -0.000001218 -0.000001808 33 1 0.000000230 -0.000001321 0.000001315 34 1 0.000000372 -0.000002223 0.000000943 35 1 -0.000000290 0.000001853 -0.000002207 36 1 -0.000000196 0.000001437 -0.000002516 37 1 -0.000000026 0.000000636 -0.000003688 38 1 -0.000000311 0.000001428 0.000001682 39 1 -0.000000519 0.000002702 0.000000758 40 1 0.000000236 -0.000001240 -0.000000304 41 1 -0.000000621 0.000003297 0.000000810 42 1 0.000000421 -0.000002659 0.000003324 43 1 0.000000686 -0.000003496 -0.000002023 44 1 -0.000000338 0.000001142 0.000005655 45 1 0.000000482 -0.000002434 -0.000001947 46 1 -0.000000296 0.000001641 -0.000000660 47 1 0.000000267 -0.000001283 -0.000001609 48 1 -0.000000505 0.000002818 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005655 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 Search for a local minimum. Step number 168 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 168 DE= 3.18D-12 DEPred=-4.00D-12 R=-7.96D-01 Trust test=-7.96D-01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.89329252D-13. 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: 0.86078 0.13922 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.842699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717532 2.571039 2 9 0 -3.569024 -1.119697 1.742117 3 9 0 -7.011743 -1.113250 -1.426516 4 8 0 -0.871374 0.273068 -1.265548 5 7 0 -2.120335 2.042581 0.712817 6 7 0 1.547398 -1.021878 0.237517 7 7 0 -1.811955 2.737054 -0.404600 8 7 0 -3.473023 3.764846 0.721305 9 7 0 8.646055 0.961551 -1.665550 10 6 0 -1.558781 -0.215587 -0.141352 11 6 0 -0.888443 -1.567463 0.263001 12 6 0 -1.430079 0.804264 1.015052 13 6 0 -3.037042 -0.461440 -0.474262 14 6 0 -0.806240 -2.524836 -0.929115 15 6 0 0.476070 -1.387608 0.873748 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518169 -0.259376 -1.770198 18 6 0 2.649625 -0.972636 1.061989 19 6 0 -5.304878 -1.123493 0.181520 20 6 0 -4.850654 -0.472855 -2.110422 21 6 0 -3.111921 2.667144 1.367503 22 6 0 2.402368 -1.318551 2.368228 23 6 0 -5.723341 -0.901799 -1.122337 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653399 3.757818 -0.355662 26 6 0 5.123528 -0.588483 1.258132 27 6 0 4.012537 -0.142315 -0.838908 28 6 0 6.332669 -0.196605 0.707980 29 6 0 5.216840 0.251285 -1.400581 30 6 0 6.386795 0.227267 -0.628476 31 6 0 7.632067 0.631917 -1.200415 32 1 0 -1.531290 -2.011217 1.029347 33 1 0 -0.370856 1.027313 1.166617 34 1 0 -1.849761 0.411554 1.941051 35 1 0 -0.150371 -2.115433 -1.698755 36 1 0 -1.797037 -2.688996 -1.360401 37 1 0 -0.407147 -3.490118 -0.606774 38 1 0 -1.063171 1.229316 -1.327839 39 1 0 -2.812911 0.067721 -2.525795 40 1 0 -5.990692 -1.460196 0.949696 41 1 0 -5.210846 -0.312624 -3.120350 42 1 0 -3.526586 2.297227 2.294924 43 1 0 3.085495 -1.356973 3.204660 44 1 0 -2.666594 4.519255 -1.123487 45 1 0 5.103907 -0.920200 2.290947 46 1 0 3.102745 -0.125556 -1.428280 47 1 0 7.237933 -0.218768 1.305234 48 1 0 5.258012 0.578664 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081990 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333964 8.719876 3.128346 4.803029 7 N 5.937855 4.750812 6.550340 2.774374 1.351300 8 N 7.162859 4.990995 6.397773 4.786301 2.189984 9 N 9.353281 12.851146 15.796473 9.550678 11.078827 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678387 2.967379 6.386947 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257460 9.977698 4.400754 5.653846 19 C 6.535790 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832681 6.107907 4.205307 1.342362 22 C 1.712523 6.007420 10.152227 5.143439 5.873027 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137370 5.196568 6.605746 25 C 7.079819 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722207 12.439755 6.561256 7.726152 27 C 4.975674 8.068273 11.082542 4.920076 6.692813 28 C 6.079266 9.998254 13.545097 7.484226 8.744556 29 C 6.293515 9.431201 12.304506 6.089750 7.842788 30 C 6.767551 10.322421 13.489057 7.286218 8.801460 31 C 8.192396 11.712860 14.749166 8.511258 10.037917 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939517 2.532281 5.194759 36 H 4.783737 3.902340 5.447981 3.104782 5.175962 37 H 3.818125 4.597136 7.066977 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871822 3.461613 6.134068 4.881017 2.132005 43 H 2.447239 6.817475 11.111318 6.188425 6.698277 44 H 8.013477 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692569 12.674611 7.055248 7.966068 46 H 4.905846 7.453337 10.162598 3.997374 6.046956 47 H 6.778647 10.853242 14.536705 8.521249 9.645820 48 H 7.116989 9.911688 12.426770 6.247256 8.153893 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612265 10.682339 12.666001 0.000000 10 C 3.231408 2.975144 4.500260 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578369 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413723 11.829574 1.535099 14 C 3.026470 5.382756 7.028209 10.101638 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695323 12.928537 2.577940 17 C 5.502027 3.708722 4.733285 12.225790 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853258 5.239071 5.248135 14.226299 3.868046 20 C 6.837347 4.737830 5.279646 13.580006 3.844457 21 C 6.049381 2.198897 1.323978 12.262074 3.605416 22 C 2.314934 6.472791 7.941883 7.775207 4.817181 23 C 7.397788 5.390301 5.499139 14.499886 4.333218 24 C 2.453921 6.697910 8.592403 5.395662 5.551380 25 C 6.390935 1.323776 1.353400 11.713777 4.126992 26 C 3.744087 7.869230 9.650924 4.833085 6.837460 27 C 2.830059 6.511842 8.586837 4.834392 5.615295 28 C 4.878651 8.728063 10.575674 3.510944 7.937047 29 C 4.215343 7.521634 9.610475 3.512008 6.907436 30 C 5.072482 8.577217 10.561836 2.592093 7.972803 31 C 6.467294 9.708474 11.697490 1.163263 9.290402 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956706 2.732892 4.161229 9.451464 2.160266 34 H 4.061704 3.303249 3.920119 11.111805 2.194169 35 H 2.797755 5.289832 7.174565 9.319122 2.831702 36 H 4.064218 5.509609 6.985306 11.066968 2.767779 37 H 3.259644 6.386863 7.987358 10.143905 3.502204 38 H 3.785933 1.919979 4.054046 9.718787 1.934198 39 H 5.275928 3.553410 4.964690 11.525921 2.708999 40 H 7.584333 6.075596 5.804472 15.064485 4.730885 41 H 7.579722 5.313031 5.865501 13.991200 4.713961 42 H 6.402710 3.228132 2.152452 12.870220 4.015212 43 H 3.358863 7.332995 8.684137 7.746891 5.836768 44 H 7.093252 2.103200 2.150051 11.871273 4.960903 45 H 4.108000 8.274697 9.898341 5.633974 7.127690 46 H 2.448954 5.778990 7.937044 5.653882 4.836746 47 H 5.845271 9.672687 11.442671 3.493067 8.914864 48 H 4.844356 7.665627 9.815250 3.495148 7.235749 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570822 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704371 8.343395 6.610269 4.731302 27 C 5.221576 5.827113 7.066213 5.376351 4.121959 28 C 7.363540 7.833026 9.447716 7.685360 5.978773 29 C 6.584059 7.093842 8.336223 6.648806 5.507581 30 C 7.546183 8.008598 9.450228 7.707412 6.308817 31 C 8.920648 9.330621 10.749540 9.013529 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939326 6.406794 5.623078 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359228 6.877111 8.609988 6.919067 4.862489 46 H 4.568271 5.232679 6.222536 4.613661 3.713694 47 H 8.303205 8.732996 10.430753 8.661350 6.875693 48 H 7.046912 7.528473 8.586652 6.976514 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309841 6.821785 4.537019 4.997875 22 C 6.661481 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345870 7.246309 5.580869 5.079931 26 C 9.131706 9.162861 2.511223 10.497475 10.528287 27 C 8.122980 7.588974 2.482009 9.424341 8.960031 28 C 10.328028 10.157968 3.780524 11.686265 11.536309 29 C 9.444113 8.757726 3.762024 10.728448 10.118433 30 C 10.474151 9.982418 4.273626 11.797282 11.356346 31 C 11.819739 11.200304 5.702437 13.128433 12.564511 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624093 5.471833 5.749615 34 H 2.893107 4.123966 4.788863 4.170150 5.118786 35 H 4.556733 3.846051 4.094835 5.575690 4.996017 36 H 3.357622 3.005542 5.346651 4.139235 3.846867 37 H 4.534871 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934037 5.079956 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706026 4.802240 7.096317 4.396604 5.369691 43 H 7.580033 8.340402 2.220076 8.921449 9.592404 44 H 5.794191 4.896808 7.949802 6.364290 5.537627 45 H 9.253816 9.553522 2.745284 10.622326 10.893367 46 H 7.362248 6.631087 2.669138 8.618321 7.990149 47 H 11.258335 11.187210 4.656184 12.625504 12.564442 48 H 9.784760 8.841062 4.629541 11.014232 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810702 2.539041 9.808379 0.000000 25 C 2.090242 7.664847 5.632439 7.934569 0.000000 26 C 8.856280 3.028205 11.109427 1.403498 9.054019 27 C 7.969894 3.776492 9.769569 1.403040 7.738169 28 C 9.891225 4.411627 12.214530 2.425657 9.875132 29 C 9.103127 4.958786 11.004299 2.426308 8.679187 30 C 10.008124 5.219717 12.172678 2.803571 9.708982 31 C 11.232526 6.624899 13.443411 4.232401 10.783120 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648774 3.870787 34 H 2.647582 4.610461 5.110173 6.051164 4.137416 35 H 6.406696 4.867428 5.732640 4.897979 6.524118 36 H 6.152935 5.780641 4.320487 6.397096 6.580597 37 H 7.008955 4.632463 5.935244 5.357776 7.592185 38 H 3.678260 5.671199 5.128457 5.624172 3.141222 39 H 4.690862 7.285078 3.373465 7.429853 4.283893 40 H 5.049438 8.513269 2.162547 9.985748 6.330020 41 H 5.781464 9.439143 2.145188 9.847406 5.545496 42 H 1.081154 6.944906 5.170801 8.200669 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471829 44 H 3.135867 8.483303 6.223466 8.496766 1.081442 45 H 9.012304 2.731843 11.352539 2.165178 9.437382 46 H 7.364622 4.040698 8.865436 2.146876 7.025973 47 H 10.744852 5.071702 13.204327 3.408799 10.789359 48 H 9.427062 5.900526 11.158070 3.409678 8.775946 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141432 8.077001 7.520686 8.393763 33 H 5.727777 4.960272 6.829757 6.197990 7.037634 34 H 7.077656 6.511642 8.297137 7.818506 8.630023 35 H 6.236086 4.686399 7.176635 5.873433 7.026257 36 H 7.691755 6.364644 8.751134 7.605349 8.718682 37 H 6.518107 5.549349 7.615834 6.801283 7.744486 38 H 6.947437 5.280458 7.802325 6.356129 7.549517 39 H 8.816789 7.033949 9.704062 8.110284 9.394673 40 H 11.152618 10.246975 12.390331 11.578503 12.591280 41 H 11.227043 9.502883 12.162332 10.583583 11.874603 42 H 9.177512 8.521187 10.292837 9.710310 10.540689 43 H 2.921152 4.322643 4.257229 5.323286 5.301069 44 H 9.614941 8.149970 10.323776 8.968884 10.031453 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354996 3.255475 0.000000 34 H 9.991118 2.608150 1.779345 0.000000 35 H 8.268169 3.059467 4.258618 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529434 1.776223 37 H 9.053869 2.475427 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543838 4.313186 4.529720 4.582422 3.541084 40 H 13.949174 4.494021 6.149578 4.651186 6.446159 41 H 13.019936 5.800373 6.602955 6.118750 5.556929 42 H 11.811273 4.913815 3.583906 2.548084 6.842504 43 H 6.635638 5.145360 4.667419 5.392694 5.923645 44 H 11.008167 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841622 5.918611 7.088688 6.704755 46 H 4.597874 5.574040 4.486480 6.014000 3.823026 47 H 2.675311 8.954790 7.711394 9.131689 8.198069 48 H 2.675982 8.049681 6.697044 8.348057 6.086826 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.942999 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419903 7.186384 4.509241 5.359045 4.690383 43 H 6.815658 5.592484 6.666623 8.346201 9.352683 44 H 7.264374 8.337994 3.665573 4.669479 7.148535 45 H 8.005249 6.735946 7.466517 9.319496 11.188416 46 H 5.530252 4.930972 4.381851 6.019708 9.493504 47 H 9.738497 8.532570 8.828270 10.760034 13.291503 48 H 7.848827 7.210272 6.450152 8.087600 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814442 4.166836 9.292440 0.000000 45 H 11.663851 9.210714 2.258236 10.081008 0.000000 46 H 8.486100 7.979984 4.793831 7.412991 4.297529 47 H 13.212369 11.098855 4.705961 11.244874 2.453101 48 H 10.529120 10.123538 6.345220 8.946802 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685885347 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 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 0.000000592 -0.000002885 -0.000001960 2 9 0.000000423 -0.000002063 -0.000000306 3 9 -0.000000268 0.000001375 0.000000287 4 8 -0.000000258 0.000001345 0.000000567 5 7 -0.000000072 -0.000000949 0.000003024 6 7 0.000000057 -0.000000241 -0.000001377 7 7 -0.000000005 0.000000417 0.000003268 8 7 0.000000163 -0.000001081 0.000005060 9 7 -0.000000410 0.000002044 -0.000000541 10 6 -0.000000061 0.000000037 0.000000192 11 6 0.000000019 -0.000000299 -0.000001493 12 6 0.000000225 -0.000001288 0.000001267 13 6 -0.000000084 0.000000441 0.000000157 14 6 -0.000000115 0.000000997 -0.000002542 15 6 0.000000286 -0.000000959 -0.000001534 16 6 0.000000101 -0.000000616 -0.000000291 17 6 -0.000000321 0.000001827 0.000000602 18 6 0.000000074 -0.000001158 -0.000001542 19 6 0.000000059 -0.000000369 -0.000000039 20 6 -0.000000385 0.000002191 0.000000561 21 6 0.000000147 -0.000001428 0.000003650 22 6 0.000000526 -0.000002610 -0.000001752 23 6 -0.000000199 0.000001075 0.000000241 24 6 0.000000154 -0.000000475 -0.000001307 25 6 -0.000000315 0.000000370 0.000004848 26 6 0.000000428 -0.000001279 -0.000001538 27 6 -0.000000170 0.000001051 -0.000000992 28 6 0.000000169 -0.000000604 -0.000001507 29 6 -0.000000172 0.000001689 -0.000000644 30 6 -0.000000146 0.000000836 -0.000000872 31 6 -0.000000284 0.000001497 -0.000000760 32 1 0.000000266 -0.000001208 -0.000001823 33 1 0.000000214 -0.000001298 0.000001314 34 1 0.000000389 -0.000002206 0.000000917 35 1 -0.000000288 0.000001850 -0.000002208 36 1 -0.000000190 0.000001438 -0.000002519 37 1 -0.000000026 0.000000632 -0.000003686 38 1 -0.000000287 0.000001443 0.000001675 39 1 -0.000000524 0.000002688 0.000000740 40 1 0.000000224 -0.000001232 -0.000000315 41 1 -0.000000627 0.000003297 0.000000789 42 1 0.000000452 -0.000002655 0.000003300 43 1 0.000000696 -0.000003497 -0.000002026 44 1 -0.000000326 0.000001128 0.000005633 45 1 0.000000462 -0.000002446 -0.000001943 46 1 -0.000000307 0.000001643 -0.000000656 47 1 0.000000235 -0.000001287 -0.000001612 48 1 -0.000000524 0.000002823 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000037 Search for a local minimum. Step number 169 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 169 DE= -2.82D-11 DEPred=-1.84D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.07853809D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004892 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 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0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.274318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717576 2.571032 2 9 0 -3.569015 -1.119671 1.742132 3 9 0 -7.011759 -1.113235 -1.426473 4 8 0 -0.871377 0.273034 -1.265572 5 7 0 -2.120306 2.042582 0.712783 6 7 0 1.547390 -1.021888 0.237519 7 7 0 -1.811933 2.737034 -0.404649 8 7 0 -3.472968 3.764866 0.721268 9 7 0 8.646032 0.961634 -1.665513 10 6 0 -1.558779 -0.215602 -0.141364 11 6 0 -0.888450 -1.567479 0.262999 12 6 0 -1.430059 0.804261 1.015027 13 6 0 -3.037045 -0.461448 -0.474260 14 6 0 -0.806251 -2.524862 -0.929108 15 6 0 0.476064 -1.387628 0.873747 16 6 0 -3.968785 -0.897405 0.469199 17 6 0 -3.518180 -0.259397 -1.770195 18 6 0 2.649619 -0.972654 1.061989 19 6 0 -5.304881 -1.123472 0.181549 20 6 0 -4.850670 -0.472869 -2.110406 21 6 0 -3.111872 2.667168 1.367477 22 6 0 2.402365 -1.318588 2.368225 23 6 0 -5.723353 -0.901792 -1.122308 24 6 0 3.944628 -0.566129 0.496873 25 6 0 -2.653363 3.757810 -0.355713 26 6 0 5.123529 -0.588543 1.258121 27 6 0 4.012514 -0.142239 -0.838878 28 6 0 6.332667 -0.196644 0.707977 29 6 0 5.216814 0.251383 -1.400543 30 6 0 6.386779 0.227309 -0.628455 31 6 0 7.632047 0.631981 -1.200386 32 1 0 -1.531300 -2.011223 1.029349 33 1 0 -0.370833 1.027303 1.166581 34 1 0 -1.849738 0.411565 1.941033 35 1 0 -0.150378 -2.115470 -1.698750 36 1 0 -1.797049 -2.689017 -1.360396 37 1 0 -0.407167 -3.490144 -0.606759 38 1 0 -1.063167 1.229283 -1.327873 39 1 0 -2.812926 0.067683 -2.525802 40 1 0 -5.990692 -1.460159 0.949735 41 1 0 -5.210869 -0.312649 -3.120332 42 1 0 -3.526527 2.297271 2.294909 43 1 0 3.085493 -1.357016 3.204655 44 1 0 -2.666560 4.519236 -1.123549 45 1 0 5.103917 -0.920326 2.290915 46 1 0 3.102714 -0.125436 -1.428237 47 1 0 7.237938 -0.218852 1.305217 48 1 0 5.257975 0.578823 -2.434015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751018 4.678952 0.000000 4 O 4.616152 4.273542 6.296977 0.000000 5 N 5.082016 3.627417 6.201766 2.933430 0.000000 6 N 2.562442 5.333950 8.719877 3.128345 4.803004 7 N 5.937884 4.750808 6.550334 2.774370 1.351300 8 N 7.162883 4.991001 6.397789 4.786304 2.189984 9 N 9.353279 12.851118 15.796475 9.550665 11.078753 10 C 3.865300 2.899301 5.673820 1.405393 2.478765 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678410 2.967377 6.386946 2.407376 1.449562 13 C 5.018820 2.372476 4.138827 2.419866 2.918843 14 C 3.914414 4.091816 6.383446 2.818807 5.028329 15 C 1.750525 4.145909 7.837971 3.024910 4.305042 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259750 3.616503 3.612793 2.746578 3.663104 18 C 2.538323 6.257445 9.977696 4.400760 5.653829 19 C 6.535784 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663986 21 C 5.965206 3.832688 6.107923 4.205311 1.342362 22 C 1.712523 6.007408 10.152223 5.143455 5.873033 23 C 7.496822 3.590774 1.340602 4.994238 5.001884 24 C 3.979658 7.636224 11.137369 5.196567 6.605711 25 C 7.079848 5.387875 6.623384 4.018331 2.089938 26 C 4.704441 8.722195 12.439757 6.561268 7.726148 27 C 4.975673 8.068245 11.082540 4.920052 6.692726 28 C 6.079266 9.998238 13.545099 7.484233 8.744536 29 C 6.293514 9.431171 12.304505 6.089725 7.842695 30 C 6.767550 10.322396 13.489058 7.286209 8.801399 31 C 8.192395 11.712834 14.749167 8.511246 10.037848 32 H 2.768474 2.335639 6.072304 3.304540 4.108586 33 H 3.280501 3.894756 7.443636 2.595155 2.073012 34 H 3.418402 2.310878 6.349140 3.355398 2.059617 35 H 4.381655 4.951603 6.939536 2.532278 5.194757 36 H 4.783727 3.902357 5.447995 3.104771 5.175963 37 H 3.818104 4.597142 7.066984 3.848511 5.940294 38 H 5.212552 4.606711 6.393970 0.977280 2.437883 39 H 6.469527 4.494079 4.498143 2.323781 3.855953 40 H 6.937091 2.570670 2.609464 5.841141 5.225440 41 H 8.360014 5.195241 2.598711 4.755454 5.458155 42 H 5.871838 3.461626 6.134092 4.881022 2.132005 43 H 2.447239 6.817462 11.111313 6.188442 6.698286 44 H 8.013507 6.389352 7.120200 4.612275 3.131186 45 H 4.435787 8.692563 12.674612 7.055271 7.966099 46 H 4.905845 7.453302 10.162594 3.997329 6.046835 47 H 6.778647 10.853230 14.536709 8.521262 9.645818 48 H 7.116988 9.911652 12.426769 6.247218 8.153770 6 7 8 9 10 6 N 0.000000 7 N 5.082020 0.000000 8 N 6.953491 2.254588 0.000000 9 N 7.612266 10.682268 12.665899 0.000000 10 C 3.231399 2.975141 4.500265 10.384945 0.000000 11 C 2.496324 4.452797 5.943370 10.050965 1.562185 12 C 3.578344 2.428357 3.609010 10.427736 1.547233 13 C 4.673090 3.425788 4.413734 11.829562 1.535099 14 C 3.026480 5.382751 7.028215 10.101663 2.553335 15 C 1.298573 4.886928 6.493559 8.872161 2.558258 16 C 5.522442 4.315642 4.695333 12.928520 2.577940 17 C 5.502028 3.708718 4.733300 12.225789 2.548383 18 C 1.377346 5.984836 7.748952 6.865691 4.442049 19 C 6.853253 5.239066 5.248147 14.226288 3.868046 20 C 6.837349 4.737826 5.279662 13.580010 3.844457 21 C 6.049353 2.198898 1.323978 12.261981 3.605422 22 C 2.314934 6.472805 7.941884 7.775205 4.817186 23 C 7.397788 5.390296 5.499155 14.499884 4.333219 24 C 2.453921 6.697882 8.592358 5.395662 5.551370 25 C 6.390913 1.323776 1.353400 11.713689 4.126992 26 C 3.744086 7.869237 9.650914 4.833085 6.837462 27 C 2.830061 6.511755 8.586732 4.834392 5.615266 28 C 4.878650 8.728053 10.575643 3.510943 7.937043 29 C 4.215345 7.521539 9.610357 3.512008 6.907407 30 C 5.072483 8.577161 10.561756 2.592093 7.972786 31 C 6.467294 9.708409 11.697396 1.163263 9.290382 32 H 3.329281 4.968002 6.101492 10.939755 2.143730 33 H 2.956674 2.732894 4.161226 9.451398 2.160266 34 H 4.061678 3.303249 3.920119 11.111747 2.194168 35 H 2.797763 5.289826 7.174570 9.319146 2.831703 36 H 4.064225 5.509601 6.985316 11.066991 2.767777 37 H 3.259661 6.386859 7.987363 10.143949 3.502204 38 H 3.785925 1.919976 4.054048 9.718754 1.934199 39 H 5.275932 3.553408 4.964704 11.525925 2.708999 40 H 7.584327 6.075591 5.804483 15.064471 4.730885 41 H 7.579726 5.313027 5.865520 13.991211 4.713961 42 H 6.402679 3.228132 2.152452 12.870122 4.015220 43 H 3.358864 7.333014 8.684141 7.746887 5.836774 44 H 7.093232 2.103200 2.150051 11.871183 4.960903 45 H 4.107996 8.274741 9.898373 5.633974 7.127703 46 H 2.448959 5.778860 7.936903 5.653883 4.836702 47 H 5.845270 9.672697 11.442662 3.493066 8.914866 48 H 4.844359 7.665495 9.815094 3.495149 7.235710 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072623 0.000000 15 C 1.505741 2.908203 3.875160 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821715 4.490063 17 C 3.572175 3.639928 1.397055 3.632398 4.921109 18 C 3.675613 4.450102 5.912659 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840984 5.828228 20 C 4.746621 4.806242 2.442609 4.686519 6.173819 21 C 4.908738 2.534391 3.631230 6.127591 5.436767 22 C 3.914510 4.585315 6.196902 4.756335 2.439030 23 C 5.073313 5.090303 2.798235 5.181658 6.530930 24 C 4.941259 5.570791 7.049668 5.333002 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171909 6.704365 8.343396 6.610264 4.731301 27 C 5.221579 5.827043 7.066196 5.376387 4.121960 28 C 7.363539 7.833007 9.447714 7.685362 5.978772 29 C 6.584062 7.093770 8.336205 6.648842 5.507582 30 C 7.546185 8.008549 9.450218 7.707432 6.308817 31 C 8.920649 9.330568 10.749528 9.013552 7.719387 32 H 1.094284 2.817340 2.632472 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147213 2.575826 34 H 2.767036 1.089875 2.829397 4.236648 3.128187 35 H 2.166450 4.186526 3.545140 1.090927 2.745892 36 H 2.172283 4.240319 2.699054 1.092994 3.442681 37 H 2.164430 4.703022 4.013330 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783996 3.750278 39 H 3.762283 3.871994 2.130501 3.646569 4.948971 40 H 5.149369 5.092272 3.427713 5.616233 6.467609 41 H 5.630705 5.713423 3.427732 5.394071 7.032030 42 H 5.101411 2.874431 3.939342 6.406805 5.623070 43 H 4.948723 5.464046 7.198745 5.796338 3.499027 44 H 6.490939 4.461331 5.036471 7.288201 6.982573 45 H 6.359223 6.877132 8.609996 6.919045 4.862485 46 H 4.568277 5.232582 6.222509 4.613717 3.713697 47 H 8.303204 8.732992 10.430756 8.661343 6.875692 48 H 7.046917 7.528381 8.586627 6.976565 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645324 6.824349 0.000000 19 C 1.385280 2.783564 8.004498 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774571 4.309855 6.821760 4.537032 4.997891 22 C 6.661476 7.300771 1.373701 8.013818 8.566206 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920393 7.805587 1.470261 9.271649 9.174086 25 C 4.907326 4.345874 7.246295 5.580870 5.079936 26 C 9.131701 9.162869 2.511223 10.497471 10.528294 27 C 8.122960 7.588968 2.482009 9.424327 8.960029 28 C 10.328020 10.157975 3.780524 11.686259 11.536316 29 C 9.444093 8.757720 3.762024 10.728435 10.118432 30 C 10.474136 9.982418 4.273626 11.797272 11.356349 31 C 11.819723 11.200303 5.702437 13.128422 12.564515 32 H 2.737827 3.854093 4.308105 3.968222 4.821079 33 H 4.139577 4.492887 3.624072 5.471832 5.749616 34 H 2.893106 4.123967 4.788840 4.170148 5.118786 35 H 4.556745 3.846063 4.094837 5.575706 4.996033 36 H 3.357638 3.005541 5.346654 4.139253 3.846872 37 H 4.534877 4.633542 4.297257 5.496378 5.577600 38 H 4.024287 2.904979 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617699 3.867615 2.148756 40 H 2.153071 3.866932 8.654781 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706044 4.802259 7.096286 4.396625 5.369714 43 H 7.580027 8.340407 2.220076 8.921440 9.592407 44 H 5.794190 4.896809 7.949792 6.364289 5.537628 45 H 9.253816 9.553534 2.745283 10.622325 10.893376 46 H 7.362222 6.631072 2.669138 8.618303 7.990142 47 H 11.258331 11.187219 4.656184 12.625501 12.564451 48 H 9.784734 8.841051 4.629541 11.014215 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075070 8.853521 0.000000 24 C 7.810657 2.539040 9.808378 0.000000 25 C 2.090242 7.664858 5.632442 7.934535 0.000000 26 C 8.856266 3.028205 11.109429 1.403498 9.054021 27 C 7.969796 3.776491 9.769563 1.403040 7.738071 28 C 9.891192 4.411627 12.214532 2.425657 9.875114 29 C 9.103019 4.958784 11.004294 2.426308 8.679077 30 C 10.008048 5.219716 12.172676 2.803570 9.708913 31 C 11.232439 6.624898 13.443409 4.232400 10.783039 32 H 4.949736 4.212607 4.840844 5.688375 6.038143 33 H 3.200439 3.825936 6.132690 4.648735 3.870787 34 H 2.647583 4.610456 5.110172 6.051129 4.137416 35 H 6.406702 4.867423 5.732657 4.897988 6.524117 36 H 6.152948 5.780638 4.320500 6.397105 6.580596 37 H 7.008961 4.632457 5.935250 5.357797 7.592185 38 H 3.678263 5.671216 5.128457 5.624163 3.141221 39 H 4.690875 7.285088 3.373465 7.429859 4.283898 40 H 5.049450 8.513258 2.162546 9.985738 6.330020 41 H 5.781481 9.439147 2.145188 9.847413 5.545502 42 H 1.081154 6.944895 5.170824 8.200618 3.149823 43 H 7.614238 1.080628 9.824745 2.948847 8.471843 44 H 3.135868 8.483318 6.223466 8.496735 1.081442 45 H 9.012328 2.731844 11.352542 2.165178 9.437425 46 H 7.364492 4.040696 8.865426 2.146876 7.025833 47 H 10.744839 5.071703 13.204331 3.408799 10.789364 48 H 9.426923 5.900524 11.158063 3.409678 8.775795 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809045 6.141437 8.077001 7.520691 8.393766 33 H 5.727770 4.960184 6.829735 6.197901 7.037575 34 H 7.077643 6.511574 8.297113 7.818436 8.629972 35 H 6.236079 4.686437 7.176635 5.873471 7.026276 36 H 7.691750 6.364675 8.751135 7.605382 8.718700 37 H 6.518103 5.549408 7.615841 6.801344 7.744522 38 H 6.947450 5.280410 7.802327 6.356078 7.549492 39 H 8.816803 7.033947 9.704074 8.110281 9.394677 40 H 11.152610 10.246960 12.390322 11.578488 12.591267 41 H 11.227054 9.502887 12.162344 10.583589 11.874613 42 H 9.177489 8.521089 10.292796 9.710202 10.540608 43 H 2.921153 4.322639 4.257229 5.323282 5.301066 44 H 9.614949 8.149872 10.323763 8.968772 10.031386 45 H 1.084955 3.404730 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084760 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354933 3.255481 0.000000 34 H 9.991063 2.608156 1.779345 0.000000 35 H 8.268191 3.059467 4.258608 4.745709 0.000000 36 H 9.998124 2.498181 4.714948 4.529439 1.776223 37 H 9.053909 2.475425 4.853183 4.878073 1.774293 38 H 8.716637 4.034417 2.596617 3.460217 3.486847 39 H 10.543842 4.313179 4.529721 4.582423 3.541092 40 H 13.949161 4.494017 6.149577 4.651185 6.446176 41 H 13.019946 5.800365 6.602956 6.118750 5.556944 42 H 11.811183 4.913827 3.583901 2.548084 6.842512 43 H 6.635634 5.145359 4.667431 5.392692 5.923639 44 H 11.008086 6.969267 4.765359 5.189588 7.119084 45 H 4.581515 6.841616 5.918638 7.088700 6.704731 46 H 4.597874 5.574047 4.486359 6.013911 3.823090 47 H 2.675310 8.954788 7.711389 9.131678 8.198060 48 H 2.675982 8.049689 6.696933 8.347970 6.086880 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986566 4.819059 0.000000 39 H 3.160628 4.704098 2.417851 0.000000 40 H 4.943019 6.141601 6.058143 4.950945 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419923 7.186394 4.509244 5.359062 4.690403 43 H 6.815654 5.592476 6.666643 8.346212 9.352670 44 H 7.264369 8.337991 3.665571 4.669482 7.148533 45 H 8.005228 6.735914 7.466550 9.319513 11.188411 46 H 5.530301 4.931060 4.381769 6.019696 9.493486 47 H 9.738491 8.532563 8.828284 10.760050 13.291496 48 H 7.848873 7.210354 6.450077 8.087591 11.922237 41 42 43 44 45 41 H 0.000000 42 H 6.242878 0.000000 43 H 10.484550 7.609222 0.000000 44 H 5.814444 4.166837 9.292459 0.000000 45 H 11.663862 9.210728 2.258242 10.081057 0.000000 46 H 8.486100 7.979859 4.793826 7.412849 4.297529 47 H 13.212383 11.098832 4.705962 11.244886 2.453102 48 H 10.529124 10.123402 6.345215 8.946644 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739906 0.0624904 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1692947635 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000002 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3391 450. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 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 0.000000477 -0.000002782 -0.000001917 2 9 0.000000332 -0.000002056 -0.000000508 3 9 -0.000000207 0.000001375 0.000000267 4 8 -0.000000181 0.000001318 0.000000544 5 7 0.000000355 -0.000000885 0.000002667 6 7 0.000000075 -0.000000143 -0.000001239 7 7 -0.000000407 0.000000354 0.000003717 8 7 -0.000000136 -0.000000761 0.000004859 9 7 -0.000000272 0.000002066 -0.000000663 10 6 0.000000016 0.000000191 0.000000224 11 6 0.000000181 -0.000000408 -0.000001422 12 6 0.000000178 -0.000001136 0.000001325 13 6 -0.000000039 0.000000399 0.000000250 14 6 -0.000000112 0.000000966 -0.000002556 15 6 0.000000180 -0.000001068 -0.000001607 16 6 0.000000083 -0.000000670 0.000000095 17 6 -0.000000419 0.000001861 0.000000370 18 6 0.000000509 -0.000001153 -0.000001521 19 6 0.000000068 -0.000000372 -0.000000119 20 6 -0.000000444 0.000002187 0.000000548 21 6 0.000000262 -0.000001791 0.000003600 22 6 0.000000489 -0.000002562 -0.000001992 23 6 -0.000000219 0.000001060 0.000000278 24 6 0.000000083 -0.000000448 -0.000001329 25 6 0.000000031 0.000000313 0.000004795 26 6 0.000000059 -0.000001284 -0.000001640 27 6 -0.000000165 0.000000967 -0.000000745 28 6 0.000000099 -0.000000684 -0.000001241 29 6 -0.000000421 0.000001618 -0.000000683 30 6 -0.000000074 0.000000881 -0.000001096 31 6 -0.000000298 0.000001506 -0.000000634 32 1 0.000000263 -0.000001177 -0.000001816 33 1 0.000000211 -0.000001389 0.000001302 34 1 0.000000381 -0.000002229 0.000000920 35 1 -0.000000280 0.000001863 -0.000002234 36 1 -0.000000212 0.000001442 -0.000002514 37 1 -0.000000037 0.000000648 -0.000003695 38 1 -0.000000369 0.000001391 0.000001696 39 1 -0.000000472 0.000002729 0.000000733 40 1 0.000000262 -0.000001239 -0.000000303 41 1 -0.000000616 0.000003299 0.000000812 42 1 0.000000363 -0.000002662 0.000003431 43 1 0.000000672 -0.000003494 -0.000002052 44 1 -0.000000371 0.000001193 0.000005663 45 1 0.000000529 -0.000002405 -0.000001976 46 1 -0.000000242 0.000001632 -0.000000668 47 1 0.000000327 -0.000001270 -0.000001575 48 1 -0.000000492 0.000002805 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000052 Search for a local minimum. Step number 170 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 170 DE= 3.64D-11 DEPred=-1.27D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.45049961D-12. 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=T Rises=F RFO-DIIS coefs: 0.32227 0.67773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 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1.98158 -0.00000 -0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 0.00000 2.11027 A73 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0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 -0.00000 0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 0.00000 -0.00000 0.00000 -3.14108 D83 3.13218 0.00000 -0.00000 0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13686 0.00000 -0.00000 -0.00000 -0.00000 -3.13687 D87 3.13933 0.00000 0.00000 -0.00000 0.00000 3.13933 D88 0.00132 0.00000 -0.00000 -0.00000 -0.00000 0.00132 D89 -3.05950 -0.00000 -0.00003 -0.00001 -0.00004 -3.05954 D90 0.08265 -0.00000 -0.00003 -0.00001 -0.00004 0.08262 D91 0.08564 -0.00000 -0.00003 -0.00000 -0.00004 0.08560 D92 -3.05540 -0.00000 -0.00003 -0.00000 -0.00004 -3.05543 D93 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 -0.00000 0.00000 -0.00000 0.00171 D95 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.895502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717564 2.571032 2 9 0 -3.569018 -1.119682 1.742125 3 9 0 -7.011753 -1.113237 -1.426490 4 8 0 -0.871376 0.273049 -1.265563 5 7 0 -2.120317 2.042580 0.712800 6 7 0 1.547393 -1.021884 0.237517 7 7 0 -1.811941 2.737042 -0.404625 8 7 0 -3.472989 3.764857 0.721290 9 7 0 8.646041 0.961600 -1.665527 10 6 0 -1.558780 -0.215596 -0.141360 11 6 0 -0.888447 -1.567473 0.262997 12 6 0 -1.430066 0.804260 1.015038 13 6 0 -3.037044 -0.461443 -0.474261 14 6 0 -0.806247 -2.524851 -0.929116 15 6 0 0.476066 -1.387622 0.873744 16 6 0 -3.968786 -0.897410 0.469193 17 6 0 -3.518176 -0.259386 -1.770196 18 6 0 2.649621 -0.972648 1.061988 19 6 0 -5.304880 -1.123478 0.181538 20 6 0 -4.850664 -0.472859 -2.110412 21 6 0 -3.111890 2.667156 1.367492 22 6 0 2.402366 -1.318578 2.368224 23 6 0 -5.723349 -0.901792 -1.122319 24 6 0 3.944631 -0.566128 0.496870 25 6 0 -2.653377 3.757814 -0.355686 26 6 0 5.123525 -0.588500 1.258131 27 6 0 4.012527 -0.142287 -0.838896 28 6 0 6.332664 -0.196609 0.707984 29 6 0 5.216828 0.251326 -1.400564 30 6 0 6.386785 0.227292 -0.628463 31 6 0 7.632055 0.631955 -1.200397 32 1 0 -1.531296 -2.011223 1.029344 33 1 0 -0.370841 1.027305 1.166595 34 1 0 -1.849745 0.411557 1.941041 35 1 0 -0.150375 -2.115453 -1.698756 36 1 0 -1.797045 -2.689006 -1.360404 37 1 0 -0.407160 -3.490133 -0.606771 38 1 0 -1.063169 1.229297 -1.327858 39 1 0 -2.812921 0.067701 -2.525799 40 1 0 -5.990692 -1.460173 0.949720 41 1 0 -5.210861 -0.312634 -3.120338 42 1 0 -3.526548 2.297250 2.294919 43 1 0 3.085493 -1.357007 3.204655 44 1 0 -2.666574 4.519245 -1.123517 45 1 0 5.103906 -0.920240 2.290939 46 1 0 3.102733 -0.125517 -1.428264 47 1 0 7.237929 -0.218784 1.305235 48 1 0 5.257996 0.578726 -2.434048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616145 4.273542 6.296977 0.000000 5 N 5.082005 3.627417 6.201765 2.933430 0.000000 6 N 2.562442 5.333955 8.719877 3.128345 4.803013 7 N 5.937873 4.750809 6.550336 2.774372 1.351300 8 N 7.162873 4.990997 6.397781 4.786303 2.189984 9 N 9.353280 12.851129 15.796475 9.550670 11.078782 10 C 3.865295 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368326 2.392552 3.840874 12 C 3.678401 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419866 2.918842 14 C 3.914418 4.091813 6.383443 2.818808 5.028329 15 C 1.750525 4.145912 7.837972 3.024907 4.305043 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616503 3.612793 2.746578 3.663104 18 C 2.538324 6.257450 9.977697 4.400758 5.653834 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965196 3.832683 6.107916 4.205310 1.342362 22 C 1.712523 6.007411 10.152224 5.143449 5.873029 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636230 11.137370 5.196568 6.605723 25 C 7.079837 5.387873 6.623382 4.018332 2.089938 26 C 4.704441 8.722196 12.439755 6.561260 7.726138 27 C 4.975673 8.068258 11.082543 4.920067 6.692770 28 C 6.079266 9.998241 13.545097 7.484227 8.744534 29 C 6.293515 9.431185 12.304507 6.089739 7.842741 30 C 6.767551 10.322406 13.489058 7.286213 8.801423 31 C 8.192395 11.712844 14.749167 8.511251 10.037875 32 H 2.768474 2.335640 6.072307 3.304540 4.108584 33 H 3.280489 3.894756 7.443636 2.595155 2.073012 34 H 3.418394 2.310879 6.349140 3.355398 2.059616 35 H 4.381659 4.951600 6.939530 2.532280 5.194758 36 H 4.783731 3.902352 5.447990 3.104774 5.175962 37 H 3.818112 4.597140 7.066981 3.848512 5.940294 38 H 5.212544 4.606711 6.393969 0.977280 2.437883 39 H 6.469523 4.494079 4.498143 2.323781 3.855953 40 H 6.937093 2.570670 2.609464 5.841141 5.225439 41 H 8.360013 5.195241 2.598711 4.755454 5.458154 42 H 5.871830 3.461619 6.134082 4.881020 2.132005 43 H 2.447239 6.817466 11.111314 6.188436 6.698282 44 H 8.013495 6.389352 7.120198 4.612277 3.131186 45 H 4.435788 8.692560 12.674610 7.055256 7.966067 46 H 4.905846 7.453321 10.162599 3.997357 6.046904 47 H 6.778647 10.853230 14.536706 8.521252 9.645803 48 H 7.116989 9.911670 12.426772 6.247240 8.153835 6 7 8 9 10 6 N 0.000000 7 N 5.082027 0.000000 8 N 6.953500 2.254588 0.000000 9 N 7.612266 10.682297 12.665940 0.000000 10 C 3.231402 2.975142 4.500263 10.384953 0.000000 11 C 2.496324 4.452798 5.943369 10.050964 1.562185 12 C 3.578352 2.428357 3.609010 10.427757 1.547233 13 C 4.673092 3.425790 4.413729 11.829567 1.535099 14 C 3.026477 5.382753 7.028213 10.101653 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522445 4.315643 4.695327 12.928527 2.577940 17 C 5.502028 3.708720 4.733294 12.225790 2.548383 18 C 1.377346 5.984839 7.748960 6.865691 4.442050 19 C 6.853255 5.239067 5.248140 14.226293 3.868046 20 C 6.837349 4.737828 5.279655 13.580009 3.844457 21 C 6.049362 2.198897 1.323978 12.262018 3.605419 22 C 2.314934 6.472800 7.941883 7.775207 4.817184 23 C 7.397788 5.390297 5.499147 14.499885 4.333219 24 C 2.453921 6.697892 8.592374 5.395662 5.551373 25 C 6.390921 1.323776 1.353399 11.713725 4.126992 26 C 3.744087 7.869223 9.650905 4.833085 6.837457 27 C 2.830060 6.511802 8.586787 4.834392 5.615281 28 C 4.878651 8.728047 10.575643 3.510943 7.937042 29 C 4.215344 7.521588 9.610415 3.512008 6.907421 30 C 5.072482 8.577183 10.561787 2.592093 7.972793 31 C 6.467294 9.708435 11.697434 1.163263 9.290390 32 H 3.329281 4.968002 6.101488 10.939753 2.143730 33 H 2.956684 2.732893 4.161227 9.451423 2.160266 34 H 4.061686 3.303249 3.920119 11.111769 2.194168 35 H 2.797760 5.289829 7.174568 9.319136 2.831703 36 H 4.064223 5.509604 6.985312 11.066981 2.767778 37 H 3.259656 6.386861 7.987361 10.143932 3.502204 38 H 3.785928 1.919978 4.054048 9.718768 1.934198 39 H 5.275931 3.553410 4.964699 11.525924 2.708999 40 H 7.584330 6.075592 5.804476 15.064477 4.730885 41 H 7.579725 5.313029 5.865512 13.991207 4.713961 42 H 6.402689 3.228132 2.152452 12.870160 4.015216 43 H 3.358864 7.333008 8.684140 7.746890 5.836772 44 H 7.093239 2.103200 2.150051 11.871221 4.960903 45 H 4.107999 8.274704 9.898337 5.633974 7.127692 46 H 2.448955 5.778936 7.936983 5.653882 4.836728 47 H 5.845271 9.672678 11.442647 3.493067 8.914860 48 H 4.844356 7.665566 9.815177 3.495149 7.235731 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908204 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821712 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450107 5.912660 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840981 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631225 6.127588 5.436768 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181655 6.530930 24 C 4.941259 5.570802 7.049670 5.332999 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704358 8.343393 6.610272 4.731302 27 C 5.221577 5.827078 7.066206 5.376367 4.121959 28 C 7.363540 7.833007 9.447712 7.685366 5.978773 29 C 6.584060 7.093805 8.336215 6.648823 5.507581 30 C 7.546184 8.008567 9.450222 7.707425 6.308817 31 C 8.920648 9.330588 10.749533 9.013543 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767036 1.089875 2.829398 4.236647 3.128189 35 H 2.166450 4.186527 3.545137 1.090927 2.745892 36 H 2.172283 4.240319 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750276 39 H 3.762283 3.871993 2.130501 3.646569 4.948969 40 H 5.149369 5.092272 3.427713 5.616229 6.467611 41 H 5.630705 5.713423 3.427732 5.394070 7.032030 42 H 5.101408 2.874431 3.939335 6.406800 5.623072 43 H 4.948722 5.464043 7.198744 5.796340 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982573 45 H 6.359227 6.877108 8.609988 6.919063 4.862488 46 H 4.568273 5.232635 6.222526 4.613683 3.713695 47 H 8.303205 8.732982 10.430751 8.661353 6.875693 48 H 7.046914 7.528428 8.586641 6.976536 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645327 6.824348 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309849 6.821768 4.537026 4.997884 22 C 6.661477 7.300769 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920397 7.805586 1.470261 9.271652 9.174085 25 C 4.907324 4.345872 7.246300 5.580868 5.079934 26 C 9.131701 9.162864 2.511223 10.497470 10.528290 27 C 8.122971 7.588973 2.482009 9.424335 8.960032 28 C 10.328021 10.157971 3.780524 11.686260 11.536312 29 C 9.444103 8.757725 3.762024 10.728442 10.118435 30 C 10.474142 9.982418 4.273626 11.797276 11.356349 31 C 11.819729 11.200304 5.702437 13.128426 12.564514 32 H 2.737828 3.854095 4.308105 3.968224 4.821082 33 H 4.139578 4.492887 3.624078 5.471832 5.749616 34 H 2.893106 4.123967 4.788847 4.170149 5.118786 35 H 4.556742 3.846060 4.094837 5.575701 4.996028 36 H 3.357633 3.005541 5.346653 4.139247 3.846870 37 H 4.534875 4.633542 4.297255 5.496376 5.577599 38 H 4.024286 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654784 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706036 4.802251 7.096296 4.396616 5.369705 43 H 7.580029 8.340405 2.220076 8.921443 9.592406 44 H 5.794189 4.896809 7.949796 6.364287 5.537627 45 H 9.253811 9.553526 2.745284 10.622322 10.893370 46 H 7.362237 6.631084 2.669138 8.618314 7.990150 47 H 11.258329 11.187213 4.656184 12.625499 12.564445 48 H 9.784748 8.841060 4.629541 11.014225 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075063 8.853522 0.000000 24 C 7.810673 2.539041 9.808379 0.000000 25 C 2.090242 7.664853 5.632439 7.934548 0.000000 26 C 8.856258 3.028205 11.109427 1.403498 9.054007 27 C 7.969845 3.776492 9.769568 1.403040 7.738124 28 C 9.891193 4.411627 12.214530 2.425657 9.875110 29 C 9.103072 4.958786 11.004298 2.426308 8.679133 30 C 10.008077 5.219717 12.172678 2.803570 9.708941 31 C 11.232473 6.624899 13.443411 4.232400 10.783072 32 H 4.949732 4.212607 4.840847 5.688375 6.038142 33 H 3.200441 3.825932 6.132690 4.648748 3.870787 34 H 2.647583 4.610456 5.110173 6.051140 4.137416 35 H 6.406700 4.867425 5.732652 4.897985 6.524118 36 H 6.152943 5.780639 4.320496 6.397102 6.580596 37 H 7.008958 4.632460 5.935248 5.357791 7.592185 38 H 3.678262 5.671210 5.128456 5.624167 3.141222 39 H 4.690870 7.285084 3.373465 7.429857 4.283897 40 H 5.049443 8.513262 2.162546 9.985742 6.330019 41 H 5.781475 9.439145 2.145188 9.847411 5.545500 42 H 1.081154 6.944897 5.170814 8.200636 3.149823 43 H 7.614238 1.080627 9.824746 2.948848 8.471839 44 H 3.135867 8.483312 6.223465 8.496747 1.081442 45 H 9.012296 2.731843 11.352539 2.165178 9.437386 46 H 7.364565 4.040697 8.865434 2.146876 7.025915 47 H 10.744826 5.071702 13.204327 3.408799 10.789344 48 H 9.426996 5.900526 11.158069 3.409678 8.775877 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141434 8.077002 7.520688 8.393765 33 H 5.727762 4.960227 6.829734 6.197943 7.037597 34 H 7.077639 6.511606 8.297115 7.818468 8.629991 35 H 6.236087 4.686416 7.176639 5.873451 7.026268 36 H 7.691757 6.364657 8.751139 7.605364 8.718693 37 H 6.518114 5.549377 7.615846 6.801313 7.744509 38 H 6.947439 5.280437 7.802321 6.356106 7.549503 39 H 8.816796 7.033951 9.704068 8.110285 9.394676 40 H 11.152611 10.246968 12.390324 11.578496 12.591272 41 H 11.227049 9.502888 12.162339 10.583590 11.874610 42 H 9.177485 8.521137 10.292801 9.710253 10.540639 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614933 8.149925 10.323757 8.968830 10.031413 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354956 3.255479 0.000000 34 H 9.991083 2.608153 1.779345 0.000000 35 H 8.268182 3.059467 4.258611 4.745710 0.000000 36 H 9.998115 2.498181 4.714949 4.529437 1.776223 37 H 9.053893 2.475426 4.853184 4.878072 1.774293 38 H 8.716650 4.034416 2.596617 3.460217 3.486849 39 H 10.543841 4.313181 4.529720 4.582423 3.541089 40 H 13.949166 4.494019 6.149578 4.651186 6.446171 41 H 13.019943 5.800368 6.602956 6.118751 5.556939 42 H 11.811218 4.913821 3.583903 2.548084 6.842509 43 H 6.635637 5.145359 4.667427 5.392691 5.923641 44 H 11.008119 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841621 5.918610 7.088680 6.704750 46 H 4.597874 5.574042 4.486425 6.013959 3.823051 47 H 2.675310 8.954790 7.711377 9.131670 8.198070 48 H 2.675982 8.049684 6.696989 8.348014 6.086850 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986569 4.819060 0.000000 39 H 3.160631 4.704098 2.417849 0.000000 40 H 4.943013 6.141598 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419915 7.186389 4.509243 5.359056 4.690393 43 H 6.815655 5.592479 6.666637 8.346208 9.352674 44 H 7.264370 8.337993 3.665572 4.669481 7.148532 45 H 8.005246 6.735943 7.466527 9.319503 11.188410 46 H 5.530271 4.931008 4.381819 6.019707 9.493497 47 H 9.738500 8.532578 8.828271 10.760041 13.291496 48 H 7.848846 7.210309 6.450119 8.087599 11.922247 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.484548 7.609224 0.000000 44 H 5.814443 4.166836 9.292453 0.000000 45 H 11.663856 9.210700 2.258237 10.081015 0.000000 46 H 8.486104 7.979928 4.793830 7.412933 4.297529 47 H 13.212376 11.098823 4.705961 11.244863 2.453101 48 H 10.529126 10.123471 6.345219 8.946731 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690334199 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3164 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 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 0.000000563 -0.000002862 -0.000001905 2 9 0.000000371 -0.000002056 -0.000000429 3 9 -0.000000286 0.000001366 0.000000261 4 8 -0.000000249 0.000001379 0.000000593 5 7 0.000000189 -0.000000851 0.000002703 6 7 0.000000052 -0.000000266 -0.000001296 7 7 -0.000000235 0.000000363 0.000003583 8 7 0.000000031 -0.000000833 0.000004913 9 7 -0.000000379 0.000002052 -0.000000573 10 6 -0.000000041 0.000000110 0.000000149 11 6 0.000000116 -0.000000364 -0.000001449 12 6 0.000000180 -0.000001153 0.000001263 13 6 -0.000000093 0.000000410 0.000000229 14 6 -0.000000131 0.000000990 -0.000002523 15 6 0.000000258 -0.000000943 -0.000001627 16 6 0.000000181 -0.000000632 -0.000000103 17 6 -0.000000365 0.000001846 0.000000505 18 6 0.000000269 -0.000001128 -0.000001512 19 6 0.000000028 -0.000000373 -0.000000089 20 6 -0.000000389 0.000002194 0.000000545 21 6 0.000000212 -0.000001684 0.000003669 22 6 0.000000499 -0.000002575 -0.000001887 23 6 -0.000000163 0.000001073 0.000000262 24 6 0.000000078 -0.000000479 -0.000001327 25 6 -0.000000129 0.000000267 0.000004808 26 6 0.000000279 -0.000001282 -0.000001596 27 6 -0.000000165 0.000001019 -0.000000859 28 6 0.000000145 -0.000000652 -0.000001403 29 6 -0.000000308 0.000001671 -0.000000670 30 6 -0.000000170 0.000000817 -0.000000911 31 6 -0.000000173 0.000001538 -0.000000771 32 1 0.000000259 -0.000001212 -0.000001820 33 1 0.000000213 -0.000001338 0.000001314 34 1 0.000000371 -0.000002237 0.000000952 35 1 -0.000000279 0.000001860 -0.000002226 36 1 -0.000000205 0.000001436 -0.000002521 37 1 -0.000000025 0.000000638 -0.000003695 38 1 -0.000000305 0.000001401 0.000001675 39 1 -0.000000515 0.000002704 0.000000746 40 1 0.000000240 -0.000001239 -0.000000299 41 1 -0.000000617 0.000003296 0.000000816 42 1 0.000000378 -0.000002677 0.000003405 43 1 0.000000685 -0.000003494 -0.000002028 44 1 -0.000000351 0.000001154 0.000005664 45 1 0.000000490 -0.000002435 -0.000001947 46 1 -0.000000282 0.000001646 -0.000000664 47 1 0.000000274 -0.000001284 -0.000001603 48 1 -0.000000503 0.000002818 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000016 Search for a local minimum. Step number 171 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 171 DE= -6.05D-11 DEPred=-1.90D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.30549586D-13. 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=T Rises=F RFO-DIIS coefs: 0.71288 0.28712 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.504469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717535 2.571041 2 9 0 -3.569024 -1.119689 1.742121 3 9 0 -7.011744 -1.113250 -1.426510 4 8 0 -0.871374 0.273060 -1.265551 5 7 0 -2.120331 2.042582 0.712809 6 7 0 1.547397 -1.021880 0.237520 7 7 0 -1.811951 2.737050 -0.404611 8 7 0 -3.473015 3.764850 0.721292 9 7 0 8.646049 0.961567 -1.665545 10 6 0 -1.558781 -0.215589 -0.141353 11 6 0 -0.888444 -1.567465 0.263004 12 6 0 -1.430076 0.804265 1.015048 13 6 0 -3.037042 -0.461442 -0.474261 14 6 0 -0.806242 -2.524842 -0.929109 15 6 0 0.476069 -1.387610 0.873750 16 6 0 -3.968787 -0.897415 0.469187 17 6 0 -3.518169 -0.259383 -1.770198 18 6 0 2.649624 -0.972638 1.061990 19 6 0 -5.304879 -1.123489 0.181525 20 6 0 -4.850655 -0.472861 -2.110421 21 6 0 -3.111914 2.667150 1.367494 22 6 0 2.402369 -1.318554 2.368230 23 6 0 -5.723342 -0.901800 -1.122333 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653393 3.757816 -0.355676 26 6 0 5.123532 -0.588511 1.258124 27 6 0 4.012529 -0.142285 -0.838897 28 6 0 6.332672 -0.196629 0.707974 29 6 0 5.216831 0.251320 -1.400569 30 6 0 6.386792 0.227275 -0.628473 31 6 0 7.632063 0.631930 -1.200411 32 1 0 -1.531292 -2.011216 1.029351 33 1 0 -0.370853 1.027313 1.166611 34 1 0 -1.849758 0.411558 1.941048 35 1 0 -0.150373 -2.115442 -1.698750 36 1 0 -1.797040 -2.689002 -1.360395 37 1 0 -0.407150 -3.490123 -0.606765 38 1 0 -1.063170 1.229308 -1.327846 39 1 0 -2.812912 0.067710 -2.525797 40 1 0 -5.990692 -1.460188 0.949703 41 1 0 -5.210848 -0.312634 -3.120348 42 1 0 -3.526577 2.297237 2.294917 43 1 0 3.085496 -1.356974 3.204661 44 1 0 -2.666588 4.519250 -1.123504 45 1 0 5.103915 -0.920255 2.290931 46 1 0 3.102733 -0.125506 -1.428262 47 1 0 7.237940 -0.218813 1.305221 48 1 0 5.257999 0.578722 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081995 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128345 4.803025 7 N 5.937860 4.750811 6.550339 2.774373 1.351300 8 N 7.162864 4.990996 6.397775 4.786301 2.189985 9 N 9.353280 12.851141 15.796471 9.550674 11.078813 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653844 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832681 6.107910 4.205308 1.342362 22 C 1.712523 6.007420 10.152227 5.143441 5.873029 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636241 11.137369 5.196567 6.605741 25 C 7.079825 5.387874 6.623382 4.018331 2.089938 26 C 4.704441 8.722209 12.439756 6.561260 7.726161 27 C 4.975673 8.068267 11.082539 4.920066 6.692788 28 C 6.079266 9.998254 13.545097 7.484229 8.744561 29 C 6.293514 9.431194 12.304503 6.089741 7.842763 30 C 6.767551 10.322417 13.489056 7.286215 8.801449 31 C 8.192395 11.712856 14.749164 8.511255 10.037904 32 H 2.768476 2.335640 6.072311 3.304541 4.108582 33 H 3.280474 3.894757 7.443637 2.595155 2.073012 34 H 3.418389 2.310880 6.349141 3.355398 2.059616 35 H 4.381664 4.951595 6.939518 2.532281 5.194759 36 H 4.783735 3.902342 5.447982 3.104781 5.175962 37 H 3.818121 4.597137 7.066978 3.848513 5.940294 38 H 5.212532 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937100 2.570669 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871826 3.461614 6.134072 4.881018 2.132005 43 H 2.447239 6.817475 11.111318 6.188427 6.698279 44 H 8.013482 6.389353 7.120200 4.612277 3.131186 45 H 4.435788 8.692574 12.674613 7.055256 7.966091 46 H 4.905846 7.453327 10.162593 3.997356 6.046916 47 H 6.778647 10.853245 14.536707 8.521254 9.645833 48 H 7.116989 9.911678 12.426766 6.247242 8.153856 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682325 12.665982 0.000000 10 C 3.231406 2.975143 4.500261 10.384961 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427782 1.547233 13 C 4.673093 3.425792 4.413725 11.829571 1.535099 14 C 3.026472 5.382756 7.028210 10.101643 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928534 2.577940 17 C 5.502026 3.708722 4.733288 12.225788 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853257 5.239070 5.248136 14.226297 3.868046 20 C 6.837346 4.737830 5.279649 13.580005 3.844457 21 C 6.049377 2.198897 1.323978 12.262057 3.605417 22 C 2.314934 6.472794 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499142 14.499884 4.333218 24 C 2.453921 6.697905 8.592396 5.395662 5.551378 25 C 6.390932 1.323776 1.353400 11.713760 4.126992 26 C 3.744087 7.869241 9.650935 4.833085 6.837463 27 C 2.830060 6.511815 8.586807 4.834392 5.615286 28 C 4.878650 8.728070 10.575679 3.510943 7.937049 29 C 4.215344 7.521607 9.610443 3.512008 6.907427 30 C 5.072482 8.577206 10.561822 2.592093 7.972800 31 C 6.467294 9.708461 11.697473 1.163263 9.290398 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161229 9.451453 2.160266 34 H 4.061701 3.303249 3.920119 11.111796 2.194169 35 H 2.797757 5.289831 7.174565 9.319127 2.831702 36 H 4.064220 5.509608 6.985308 11.066972 2.767779 37 H 3.259646 6.386862 7.987359 10.143913 3.502204 38 H 3.785931 1.919979 4.054046 9.718779 1.934198 39 H 5.275928 3.553411 4.964693 11.525919 2.708999 40 H 7.584333 6.075595 5.804473 15.064482 4.730885 41 H 7.579721 5.313031 5.865505 13.991199 4.713960 42 H 6.402705 3.228132 2.152452 12.870203 4.015213 43 H 3.358863 7.332998 8.684139 7.746890 5.836769 44 H 7.093248 2.103200 2.150051 11.871255 4.960903 45 H 4.107998 8.274722 9.898368 5.633975 7.127698 46 H 2.448957 5.778945 7.936996 5.653882 4.836730 47 H 5.845270 9.672702 11.442687 3.493067 8.914868 48 H 4.844357 7.665585 9.815203 3.495148 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395820 3.821707 4.490067 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181648 6.530931 24 C 4.941258 5.570818 7.049672 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704378 8.343397 6.610263 4.731301 27 C 5.221577 5.827094 7.066207 5.376362 4.121959 28 C 7.363539 7.833029 9.447717 7.685357 5.978772 29 C 6.584060 7.093824 8.336217 6.648817 5.507581 30 C 7.546183 8.008589 9.450226 7.707416 6.308817 31 C 8.920648 9.330612 10.749537 9.013534 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128195 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762284 3.871993 2.130501 3.646569 4.948967 40 H 5.149369 5.092272 3.427713 5.616222 6.467614 41 H 5.630705 5.713422 3.427732 5.394066 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623077 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461332 5.036471 7.288204 6.982572 45 H 6.359225 6.877128 8.609993 6.919054 4.862487 46 H 4.568274 5.232647 6.222525 4.613681 3.713696 47 H 8.303204 8.733006 10.430756 8.661343 6.875693 48 H 7.046914 7.528447 8.586642 6.976531 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824346 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309843 6.821783 4.537021 4.997877 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805584 1.470261 9.271656 9.174083 25 C 4.907324 4.345871 7.246307 5.580869 5.079932 26 C 9.131708 9.162863 2.511223 10.497476 10.528289 27 C 8.122974 7.588969 2.482009 9.424336 8.960027 28 C 10.328028 10.157970 3.780523 11.686266 11.536310 29 C 9.444107 8.757721 3.762024 10.728444 10.118429 30 C 10.474149 9.982416 4.273626 11.797280 11.356345 31 C 11.819736 11.200302 5.702437 13.128430 12.564510 32 H 2.737831 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624091 5.471833 5.749616 34 H 2.893107 4.123967 4.788861 4.170149 5.118786 35 H 4.556734 3.846052 4.094835 5.575691 4.996018 36 H 3.357624 3.005541 5.346651 4.139237 3.846867 37 H 4.534872 4.633541 4.297248 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706028 4.802243 7.096314 4.396607 5.369695 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896808 7.949801 6.364289 5.537628 45 H 9.253820 9.553526 2.745284 10.622329 10.893370 46 H 7.362238 6.631078 2.669138 8.618313 7.990142 47 H 11.258338 11.187213 4.656184 12.625507 12.564444 48 H 9.784751 8.841055 4.629541 11.014225 10.168355 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810696 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632439 7.934564 0.000000 26 C 8.856289 3.028205 11.109429 1.403498 9.054031 27 C 7.969867 3.776492 9.769565 1.403040 7.738140 28 C 9.891229 4.411627 12.214531 2.425657 9.875138 29 C 9.103099 4.958785 11.004295 2.426308 8.679156 30 C 10.008111 5.219717 12.172677 2.803570 9.708969 31 C 11.232511 6.624899 13.443410 4.232401 10.783104 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825930 6.132690 4.648769 3.870787 34 H 2.647583 4.610462 5.110173 6.051159 4.137416 35 H 6.406697 4.867427 5.732641 4.897981 6.524118 36 H 6.152937 5.780640 4.320488 6.397098 6.580597 37 H 7.008956 4.632462 5.935245 5.357779 7.592185 38 H 3.678260 5.671202 5.128456 5.624170 3.141222 39 H 4.690864 7.285079 3.373465 7.429852 4.283895 40 H 5.049439 8.513269 2.162547 9.985747 6.330020 41 H 5.781467 9.439143 2.145188 9.847405 5.545498 42 H 1.081154 6.944906 5.170804 8.200663 3.149823 43 H 7.614240 1.080627 9.824749 2.948847 8.471831 44 H 3.135867 8.483306 6.223466 8.496761 1.081442 45 H 9.012328 2.731844 11.352542 2.165178 9.437410 46 H 7.364579 4.040696 8.865429 2.146876 7.025925 47 H 10.744866 5.071703 13.204330 3.408799 10.789375 48 H 9.427021 5.900525 11.158065 3.409677 8.775899 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727785 4.960248 6.829761 6.197967 7.037624 34 H 7.077662 6.511624 8.297140 7.818489 8.630015 35 H 6.236080 4.686412 7.176632 5.873445 7.026261 36 H 7.691750 6.364654 8.751131 7.605360 8.718686 37 H 6.518098 5.549367 7.615828 6.801300 7.744493 38 H 6.947445 5.280442 7.802329 6.356113 7.549512 39 H 8.816792 7.033945 9.704064 8.110279 9.394671 40 H 11.152619 10.246970 12.390332 11.578498 12.591278 41 H 11.227045 9.502880 12.162334 10.583581 11.874603 42 H 9.177520 8.521161 10.292840 9.710283 10.540676 43 H 2.921152 4.322641 4.257229 5.323283 5.301068 44 H 9.614954 8.149940 10.323784 8.968851 10.031440 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255475 0.000000 34 H 9.991109 2.608150 1.779345 0.000000 35 H 8.268174 3.059467 4.258617 4.745711 0.000000 36 H 9.998107 2.498180 4.714951 4.529434 1.776223 37 H 9.053876 2.475427 4.853186 4.878072 1.774293 38 H 8.716661 4.034416 2.596616 3.460217 3.486850 39 H 10.543836 4.313185 4.529720 4.582423 3.541083 40 H 13.949172 4.494021 6.149578 4.651186 6.446161 41 H 13.019935 5.800372 6.602956 6.118750 5.556929 42 H 11.811258 4.913817 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392695 5.923644 44 H 11.008151 6.969266 4.765359 5.189588 7.119086 45 H 4.581515 6.841619 5.918632 7.088703 6.704743 46 H 4.597874 5.574043 4.486442 6.013972 3.823050 47 H 2.675311 8.954788 7.711405 9.131697 8.198061 48 H 2.675982 8.049684 6.697013 8.348033 6.086845 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160636 4.704099 2.417849 0.000000 40 H 4.943001 6.141594 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509241 5.359048 4.690385 43 H 6.815657 5.592483 6.666626 8.346202 9.352683 44 H 7.264374 8.337993 3.665572 4.669480 7.148534 45 H 8.005237 6.735926 7.466532 9.319501 11.188419 46 H 5.530271 4.931003 4.381821 6.019698 9.493497 47 H 9.738490 8.532558 8.828280 10.760038 13.291505 48 H 7.848843 7.210298 6.450127 8.087592 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814443 4.166836 9.292443 0.000000 45 H 11.663853 9.210737 2.258239 10.081036 0.000000 46 H 8.486095 7.979944 4.793828 7.412941 4.297529 47 H 13.212372 11.098867 4.705962 11.244893 2.453101 48 H 10.529115 10.123499 6.345217 8.946752 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687423649 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2166 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2627 2175. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 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 0.000000555 -0.000002862 -0.000002017 2 9 0.000000391 -0.000002038 -0.000000460 3 9 -0.000000226 0.000001377 0.000000295 4 8 -0.000000267 0.000001349 0.000000558 5 7 0.000000054 -0.000000857 0.000002749 6 7 0.000000131 -0.000000231 -0.000001365 7 7 -0.000000118 0.000000382 0.000003493 8 7 0.000000041 -0.000000896 0.000004999 9 7 -0.000000353 0.000002063 -0.000000566 10 6 0.000000011 0.000000073 0.000000188 11 6 0.000000077 -0.000000308 -0.000001452 12 6 0.000000161 -0.000001165 0.000001301 13 6 -0.000000067 0.000000429 0.000000171 14 6 -0.000000104 0.000000959 -0.000002550 15 6 0.000000163 -0.000001023 -0.000001458 16 6 0.000000057 -0.000000695 -0.000000008 17 6 -0.000000352 0.000001849 0.000000498 18 6 0.000000239 -0.000001116 -0.000001519 19 6 0.000000118 -0.000000354 -0.000000064 20 6 -0.000000446 0.000002178 0.000000567 21 6 0.000000233 -0.000001650 0.000003765 22 6 0.000000555 -0.000002592 -0.000001854 23 6 -0.000000227 0.000001079 0.000000212 24 6 0.000000158 -0.000000467 -0.000001311 25 6 -0.000000169 0.000000259 0.000004773 26 6 0.000000180 -0.000001297 -0.000001603 27 6 -0.000000177 0.000000991 -0.000000822 28 6 0.000000130 -0.000000692 -0.000001213 29 6 -0.000000426 0.000001665 -0.000000762 30 6 -0.000000165 0.000000848 -0.000000933 31 6 -0.000000118 0.000001544 -0.000000835 32 1 0.000000260 -0.000001192 -0.000001832 33 1 0.000000198 -0.000001319 0.000001311 34 1 0.000000389 -0.000002231 0.000000920 35 1 -0.000000282 0.000001861 -0.000002218 36 1 -0.000000201 0.000001441 -0.000002522 37 1 -0.000000034 0.000000646 -0.000003686 38 1 -0.000000291 0.000001432 0.000001678 39 1 -0.000000498 0.000002698 0.000000740 40 1 0.000000224 -0.000001234 -0.000000322 41 1 -0.000000618 0.000003300 0.000000796 42 1 0.000000409 -0.000002650 0.000003343 43 1 0.000000684 -0.000003496 -0.000002031 44 1 -0.000000344 0.000001150 0.000005636 45 1 0.000000500 -0.000002411 -0.000001969 46 1 -0.000000257 0.000001641 -0.000000673 47 1 0.000000305 -0.000001262 -0.000001602 48 1 -0.000000483 0.000002821 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000025 Search for a local minimum. Step number 172 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 172 DE= 4.73D-11 DEPred=-1.50D-12 R=-3.14D+01 Trust test=-3.14D+01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-8.28344010D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 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A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 -0.00000 0.00000 -0.00001 -0.00001 0.00131 D89 -3.05952 -0.00000 0.00000 -0.00007 -0.00007 -3.05959 D90 0.08263 -0.00000 0.00000 -0.00007 -0.00007 0.08256 D91 0.08561 -0.00000 0.00000 -0.00007 -0.00007 0.08554 D92 -3.05542 -0.00000 0.00000 -0.00007 -0.00007 -3.05549 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 0.00000 0.00000 -0.00001 -0.00001 0.01056 D103 0.00373 0.00000 0.00000 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-0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.901630D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749363 -1.717585 2.571020 2 9 0 -3.569015 -1.119688 1.742123 3 9 0 -7.011758 -1.113223 -1.426484 4 8 0 -0.871378 0.273051 -1.265566 5 7 0 -2.120311 2.042577 0.712807 6 7 0 1.547392 -1.021885 0.237511 7 7 0 -1.811939 2.737042 -0.404616 8 7 0 -3.472980 3.764856 0.721309 9 7 0 8.646041 0.961605 -1.665522 10 6 0 -1.558780 -0.215597 -0.141364 11 6 0 -0.888448 -1.567477 0.262986 12 6 0 -1.430061 0.804254 1.015038 13 6 0 -3.037045 -0.461441 -0.474262 14 6 0 -0.806249 -2.524849 -0.929131 15 6 0 0.476065 -1.387631 0.873735 16 6 0 -3.968786 -0.897409 0.469192 17 6 0 -3.518180 -0.259378 -1.770195 18 6 0 2.649619 -0.972654 1.061984 19 6 0 -5.304881 -1.123474 0.181539 20 6 0 -4.850669 -0.472847 -2.110409 21 6 0 -3.111880 2.667152 1.367506 22 6 0 2.402364 -1.318595 2.368217 23 6 0 -5.723352 -0.901781 -1.122316 24 6 0 3.944630 -0.566129 0.496869 25 6 0 -2.653372 3.757815 -0.355670 26 6 0 5.123512 -0.588442 1.258150 27 6 0 4.012537 -0.142343 -0.838913 28 6 0 6.332651 -0.196550 0.708004 29 6 0 5.216838 0.251271 -1.400581 30 6 0 6.386785 0.227294 -0.628461 31 6 0 7.632055 0.631959 -1.200393 32 1 0 -1.531298 -2.011229 1.029332 33 1 0 -0.370835 1.027296 1.166594 34 1 0 -1.849739 0.411548 1.941040 35 1 0 -0.150375 -2.115449 -1.698768 36 1 0 -1.797046 -2.688999 -1.360421 37 1 0 -0.407165 -3.490134 -0.606790 38 1 0 -1.063171 1.229299 -1.327858 39 1 0 -2.812925 0.067711 -2.525799 40 1 0 -5.990692 -1.460170 0.949722 41 1 0 -5.210868 -0.312617 -3.120334 42 1 0 -3.526535 2.297243 2.294934 43 1 0 3.085491 -1.357035 3.204646 44 1 0 -2.666571 4.519250 -1.123498 45 1 0 5.103885 -0.920132 2.290973 46 1 0 3.102751 -0.125616 -1.428296 47 1 0 7.237908 -0.218679 1.305270 48 1 0 5.258015 0.578628 -2.434078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437673 0.000000 3 F 8.751016 4.678951 0.000000 4 O 4.616148 4.273542 6.296977 0.000000 5 N 5.082007 3.627417 6.201765 2.933431 0.000000 6 N 2.562442 5.333952 8.719878 3.128346 4.803007 7 N 5.937876 4.750807 6.550334 2.774373 1.351300 8 N 7.162874 4.990997 6.397782 4.786304 2.189985 9 N 9.353282 12.851126 15.796478 9.550672 11.078776 10 C 3.865296 2.899302 5.673820 1.405393 2.478765 11 C 2.834074 3.094156 6.368326 2.392552 3.840873 12 C 3.678402 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914416 4.091816 6.383447 2.818807 5.028329 15 C 1.750525 4.145910 7.837972 3.024909 4.305042 16 C 5.229846 1.352618 3.591635 3.738088 3.481339 17 C 6.259747 3.616504 3.612793 2.746578 3.663105 18 C 2.538324 6.257446 9.977697 4.400760 5.653828 19 C 6.535782 2.334237 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663986 21 C 5.965196 3.832684 6.107917 4.205311 1.342362 22 C 1.712523 6.007406 10.152222 5.143452 5.873026 23 C 7.496820 3.590774 1.340602 4.994238 5.001883 24 C 3.979659 7.636226 11.137371 5.196569 6.605715 25 C 7.079839 5.387872 6.623381 4.018333 2.089938 26 C 4.704442 8.722183 12.439751 6.561250 7.726100 27 C 4.975674 8.068264 11.082550 4.920082 6.692796 28 C 6.079267 9.998229 13.545094 7.484219 8.744500 29 C 6.293516 9.431189 12.304514 6.089752 7.842763 30 C 6.767552 10.322402 13.489061 7.286214 8.801416 31 C 8.192397 11.712841 14.749170 8.511253 10.037869 32 H 2.768473 2.335639 6.072305 3.304540 4.108584 33 H 3.280492 3.894756 7.443636 2.595155 2.073012 34 H 3.418392 2.310879 6.349141 3.355398 2.059616 35 H 4.381656 4.951604 6.939537 2.532280 5.194759 36 H 4.783730 3.902357 5.447995 3.104770 5.175962 37 H 3.818110 4.597141 7.066983 3.848511 5.940294 38 H 5.212548 4.606710 6.393967 0.977280 2.437884 39 H 6.469524 4.494079 4.498143 2.323781 3.855954 40 H 6.937089 2.570670 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755455 5.458155 42 H 5.871828 3.461621 6.134085 4.881022 2.132005 43 H 2.447238 6.817460 11.111312 6.188440 6.698283 44 H 8.013499 6.389350 7.120196 4.612278 3.131186 45 H 4.435789 8.692540 12.674603 7.055241 7.966006 46 H 4.905847 7.453335 10.162611 3.997389 6.046963 47 H 6.778647 10.853214 14.536700 8.521239 9.645752 48 H 7.116990 9.911680 12.426783 6.247260 8.153878 6 7 8 9 10 6 N 0.000000 7 N 5.082024 0.000000 8 N 6.953495 2.254588 0.000000 9 N 7.612266 10.682294 12.665933 0.000000 10 C 3.231401 2.975142 4.500264 10.384952 0.000000 11 C 2.496325 4.452798 5.943369 10.050964 1.562185 12 C 3.578346 2.428357 3.609010 10.427751 1.547233 13 C 4.673091 3.425789 4.413730 11.829567 1.535099 14 C 3.026480 5.382753 7.028214 10.101654 2.553336 15 C 1.298573 4.886929 6.493559 8.872161 2.558258 16 C 5.522444 4.315642 4.695327 12.928526 2.577940 17 C 5.502029 3.708719 4.733296 12.225793 2.548384 18 C 1.377346 5.984836 7.748953 6.865691 4.442049 19 C 6.853255 5.239066 5.248141 14.226293 3.868046 20 C 6.837350 4.737827 5.279657 13.580013 3.844457 21 C 6.049356 2.198897 1.323978 12.262009 3.605420 22 C 2.314934 6.472800 7.941879 7.775208 4.817183 23 C 7.397789 5.390296 5.499148 14.499888 4.333219 24 C 2.453921 6.697887 8.592365 5.395663 5.551372 25 C 6.390917 1.323776 1.353399 11.713720 4.126992 26 C 3.744089 7.869187 9.650858 4.833086 6.837446 27 C 2.830057 6.511834 8.586819 4.834392 5.615292 28 C 4.878652 8.728015 10.575600 3.510944 7.937032 29 C 4.215342 7.521616 9.610444 3.512008 6.907430 30 C 5.072482 8.577179 10.561779 2.592093 7.972792 31 C 6.467294 9.708432 11.697426 1.163263 9.290389 32 H 3.329281 4.968002 6.101489 10.939753 2.143730 33 H 2.956676 2.732894 4.161227 9.451416 2.160265 34 H 4.061679 3.303249 3.920119 11.111762 2.194168 35 H 2.797762 5.289830 7.174571 9.319136 2.831704 36 H 4.064225 5.509601 6.985312 11.066981 2.767776 37 H 3.259662 6.386861 7.987362 10.143936 3.502204 38 H 3.785929 1.919978 4.054048 9.718770 1.934198 39 H 5.275933 3.553410 4.964702 11.525929 2.708999 40 H 7.584329 6.075590 5.804476 15.064476 4.730885 41 H 7.579728 5.313028 5.865514 13.991213 4.713961 42 H 6.402682 3.228132 2.152452 12.870149 4.015218 43 H 3.358863 7.333012 8.684140 7.746893 5.836773 44 H 7.093236 2.103200 2.150051 11.871218 4.960903 45 H 4.108004 8.274645 9.898261 5.633974 7.127674 46 H 2.448950 5.779006 7.937053 5.653883 4.836751 47 H 5.845273 9.672627 11.442582 3.493067 8.914845 48 H 4.844353 7.665619 9.815233 3.495149 7.235746 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072623 0.000000 15 C 1.505741 2.908203 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821715 4.490064 17 C 3.572176 3.639929 1.397055 3.632399 4.921110 18 C 3.675613 4.450101 5.912659 4.279821 2.220806 19 C 4.439442 4.407390 2.451824 4.840984 5.828229 20 C 4.746621 4.806243 2.442609 4.686520 6.173819 21 C 4.908736 2.534391 3.631226 6.127589 5.436766 22 C 3.914509 4.585309 6.196900 4.756337 2.439030 23 C 5.073314 5.090304 2.798235 5.181658 6.530930 24 C 4.941259 5.570794 7.049669 5.333002 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704328 8.343384 6.610289 4.731304 27 C 5.221575 5.827096 7.066215 5.376352 4.121958 28 C 7.363543 7.832980 9.447705 7.685381 5.978774 29 C 6.584058 7.093819 8.336223 6.648810 5.507580 30 C 7.546184 8.008561 9.450222 7.707426 6.308817 31 C 8.920648 9.330582 10.749534 9.013544 7.719387 32 H 1.094283 2.817339 2.632473 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147213 2.575826 34 H 2.767035 1.089875 2.829398 4.236647 3.128186 35 H 2.166450 4.186527 3.545141 1.090927 2.745891 36 H 2.172283 4.240318 2.699053 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718929 38 H 3.222308 2.409239 2.735581 3.783996 3.750278 39 H 3.762283 3.871994 2.130501 3.646569 4.948971 40 H 5.149370 5.092272 3.427713 5.616233 6.467610 41 H 5.630705 5.713423 3.427732 5.394072 7.032031 42 H 5.101408 2.874430 3.939338 6.406803 5.623069 43 H 4.948721 5.464043 7.198744 5.796338 3.499026 44 H 6.490939 4.461332 5.036471 7.288203 6.982574 45 H 6.359233 6.877061 8.609975 6.919094 4.862492 46 H 4.568268 5.232679 6.222544 4.613650 3.713692 47 H 8.303209 8.732944 10.430739 8.661375 6.875695 48 H 7.046910 7.528458 8.586655 6.976513 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645325 6.824349 0.000000 19 C 1.385280 2.783565 8.004499 0.000000 20 C 2.759042 1.391705 8.158934 2.425418 0.000000 21 C 3.774566 4.309852 6.821760 4.537027 4.997887 22 C 6.661474 7.300769 1.373701 8.013816 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920395 7.805588 1.470261 9.271651 9.174088 25 C 4.907323 4.345873 7.246295 5.580867 5.079934 26 C 9.131691 9.162859 2.511223 10.497462 10.528287 27 C 8.122978 7.588984 2.482009 9.424341 8.960042 28 C 10.328012 10.157967 3.780524 11.686253 11.536310 29 C 9.444109 8.757734 3.762024 10.728448 10.118444 30 C 10.474141 9.982421 4.273626 11.797276 11.356352 31 C 11.819728 11.200307 5.702437 13.128426 12.564518 32 H 2.737827 3.854093 4.308105 3.968223 4.821080 33 H 4.139578 4.492887 3.624071 5.471832 5.749616 34 H 2.893107 4.123968 4.788839 4.170149 5.118787 35 H 4.556746 3.846065 4.094838 5.575707 4.996034 36 H 3.357637 3.005541 5.346655 4.139252 3.846872 37 H 4.534876 4.633542 4.297260 5.496377 5.577599 38 H 4.024285 2.904976 4.934040 5.079953 4.225497 39 H 3.352230 1.084116 6.617698 3.867615 2.148756 40 H 2.153070 3.866932 8.654782 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706038 4.802255 7.096286 4.396619 5.369709 43 H 7.580025 8.340406 2.220076 8.921439 9.592405 44 H 5.794188 4.896808 7.949793 6.364286 5.537627 45 H 9.253797 9.553517 2.745286 10.622310 10.893364 46 H 7.362252 6.631102 2.669138 8.618327 7.990165 47 H 11.258316 11.187205 4.656185 12.625489 12.564440 48 H 9.784760 8.841074 4.629541 11.014235 10.168376 21 22 23 24 25 21 C 0.000000 22 C 6.877099 0.000000 23 C 5.075065 8.853520 0.000000 24 C 7.810663 2.539041 9.808379 0.000000 25 C 2.090242 7.664853 5.632439 7.934541 0.000000 26 C 8.856214 3.028204 11.109422 1.403498 9.053965 27 C 7.969872 3.776494 9.769575 1.403040 7.738159 28 C 9.891153 4.411626 12.214526 2.425657 9.875071 29 C 9.103095 4.958788 11.004305 2.426308 8.679165 30 C 10.008068 5.219718 12.172679 2.803571 9.708936 31 C 11.232464 6.624900 13.443413 4.232401 10.783067 32 H 4.949733 4.212606 4.840845 5.688375 6.038141 33 H 3.200441 3.825929 6.132690 4.648739 3.870788 34 H 2.647583 4.610450 5.110173 6.051131 4.137416 35 H 6.406702 4.867424 5.732658 4.897987 6.524120 36 H 6.152944 5.780639 4.320500 6.397105 6.580595 37 H 7.008959 4.632462 5.935249 5.357797 7.592185 38 H 3.678263 5.671214 5.128454 5.624168 3.141223 39 H 4.690873 7.285086 3.373465 7.429860 4.283898 40 H 5.049444 8.513257 2.162546 9.985740 6.330017 41 H 5.781477 9.439146 2.145188 9.847414 5.545500 42 H 1.081154 6.944890 5.170818 8.200624 3.149823 43 H 7.614236 1.080627 9.824743 2.948849 8.471842 44 H 3.135867 8.483313 6.223463 8.496742 1.081442 45 H 9.012225 2.731841 11.352530 2.165179 9.437317 46 H 7.364625 4.040700 8.865448 2.146876 7.025989 47 H 10.744767 5.071701 13.204320 3.408799 10.789284 48 H 9.427042 5.900528 11.158081 3.409678 8.775937 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141431 8.077005 7.520686 8.393765 33 H 5.727725 4.960248 6.829703 6.197959 7.037588 34 H 7.077608 6.511621 8.297088 7.818480 8.629983 35 H 6.236104 4.686398 7.176653 5.873436 7.026269 36 H 7.691773 6.364643 8.751152 7.605352 8.718694 37 H 6.518144 5.549356 7.615872 6.801296 7.744514 38 H 6.947421 5.280462 7.802306 6.356127 7.549504 39 H 8.816793 7.033963 9.704066 8.110296 9.394680 40 H 11.152603 10.246973 12.390317 11.578500 12.591271 41 H 11.227048 9.502898 12.162339 10.583599 11.874615 42 H 9.177440 8.521160 10.292760 9.710273 10.540628 43 H 2.921149 4.322646 4.257229 5.323289 5.301071 44 H 9.614891 8.149963 10.323718 8.968865 10.031410 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354949 3.255480 0.000000 34 H 9.991075 2.608154 1.779345 0.000000 35 H 8.268182 3.059467 4.258609 4.745709 0.000000 36 H 9.998116 2.498181 4.714947 4.529438 1.776223 37 H 9.053898 2.475425 4.853183 4.878072 1.774293 38 H 8.716652 4.034416 2.596618 3.460217 3.486849 39 H 10.543846 4.313179 4.529721 4.582424 3.541094 40 H 13.949165 4.494018 6.149578 4.651186 6.446177 41 H 13.019949 5.800366 6.602956 6.118751 5.556946 42 H 11.811207 4.913822 3.583902 2.548084 6.842512 43 H 6.635640 5.145357 4.667428 5.392688 5.923638 44 H 11.008116 6.969266 4.765360 5.189588 7.119087 45 H 4.581514 6.841628 5.918553 7.088632 6.704779 46 H 4.597875 5.574036 4.486475 6.013994 3.823012 47 H 2.675311 8.954794 7.711333 9.131632 8.198091 48 H 2.675983 8.049679 6.697022 8.348038 6.086823 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986564 4.819060 0.000000 39 H 3.160627 4.704098 2.417848 0.000000 40 H 4.943019 6.141600 6.058141 4.950946 0.000000 41 H 4.516488 6.284113 4.774292 2.499650 4.300041 42 H 6.419918 7.186390 4.509244 5.359059 4.690396 43 H 6.815654 5.592478 6.666643 8.346210 9.352669 44 H 7.264368 8.337993 3.665573 4.669482 7.148530 45 H 8.005275 6.735994 7.466497 9.319496 11.188397 46 H 5.530240 4.930960 4.381871 6.019727 9.493509 47 H 9.738521 8.532616 8.828246 10.760035 13.291484 48 H 7.848823 7.210276 6.450155 8.087616 11.922257 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.484549 7.609219 0.000000 44 H 5.814442 4.166836 9.292458 0.000000 45 H 11.663852 9.210628 2.258229 10.080945 0.000000 46 H 8.486120 7.979982 4.793835 7.413012 4.297529 47 H 13.212374 11.098762 4.705959 11.244802 2.453100 48 H 10.529140 10.123513 6.345224 8.946797 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690422195 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3483 3244. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 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 0.000000668 -0.000002927 -0.000001857 2 9 0.000000394 -0.000002056 -0.000000377 3 9 -0.000000331 0.000001369 0.000000237 4 8 -0.000000330 0.000001441 0.000000631 5 7 0.000000027 -0.000000718 0.000002752 6 7 -0.000000009 -0.000000440 -0.000001339 7 7 -0.000000129 0.000000345 0.000003567 8 7 0.000000068 -0.000000905 0.000005046 9 7 -0.000000414 0.000002016 -0.000000561 10 6 -0.000000069 0.000000085 0.000000151 11 6 0.000000145 -0.000000378 -0.000001492 12 6 0.000000195 -0.000001207 0.000001219 13 6 -0.000000105 0.000000393 0.000000353 14 6 -0.000000161 0.000001068 -0.000002474 15 6 0.000000191 -0.000000772 -0.000001697 16 6 0.000000296 -0.000000575 -0.000000306 17 6 -0.000000320 0.000001857 0.000000569 18 6 0.000000365 -0.000001059 -0.000001431 19 6 -0.000000092 -0.000000373 -0.000000195 20 6 -0.000000346 0.000002205 0.000000501 21 6 0.000000201 -0.000001687 0.000003635 22 6 0.000000430 -0.000002547 -0.000001870 23 6 -0.000000139 0.000001017 0.000000448 24 6 0.000000032 -0.000000496 -0.000001388 25 6 -0.000000127 0.000000213 0.000004716 26 6 0.000000278 -0.000001267 -0.000001627 27 6 -0.000000148 0.000000989 -0.000000749 28 6 0.000000203 -0.000000586 -0.000001615 29 6 -0.000000188 0.000001698 -0.000000630 30 6 -0.000000176 0.000000783 -0.000000829 31 6 -0.000000214 0.000001554 -0.000000750 32 1 0.000000261 -0.000001270 -0.000001816 33 1 0.000000202 -0.000001312 0.000001317 34 1 0.000000374 -0.000002215 0.000000934 35 1 -0.000000292 0.000001841 -0.000002213 36 1 -0.000000210 0.000001419 -0.000002536 37 1 -0.000000001 0.000000611 -0.000003706 38 1 -0.000000244 0.000001415 0.000001642 39 1 -0.000000539 0.000002704 0.000000730 40 1 0.000000264 -0.000001234 -0.000000303 41 1 -0.000000616 0.000003298 0.000000807 42 1 0.000000383 -0.000002683 0.000003366 43 1 0.000000677 -0.000003500 -0.000002021 44 1 -0.000000356 0.000001163 0.000005664 45 1 0.000000480 -0.000002453 -0.000001914 46 1 -0.000000318 0.000001657 -0.000000685 47 1 0.000000242 -0.000001293 -0.000001621 48 1 -0.000000499 0.000002812 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000042 Search for a local minimum. Step number 173 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 173 DE= -2.68D-11 DEPred=-7.90D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.30832066D-12. 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=T Rises=F RFO-DIIS coefs: 0.36117 0.63883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002514 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 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-3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 -0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 0.00001 0.00000 0.00001 0.01056 D103 0.00373 -0.00000 0.00000 -0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00001 -0.00000 0.00001 -3.13158 D105 3.13808 0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00000 0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.404816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717556 2.571032 2 9 0 -3.569020 -1.119688 1.742122 3 9 0 -7.011750 -1.113240 -1.426497 4 8 0 -0.871376 0.273056 -1.265558 5 7 0 -2.120322 2.042580 0.712806 6 7 0 1.547395 -1.021882 0.237516 7 7 0 -1.811946 2.737046 -0.404616 8 7 0 -3.472999 3.764854 0.721297 9 7 0 8.646046 0.961584 -1.665534 10 6 0 -1.558780 -0.215593 -0.141358 11 6 0 -0.888446 -1.567470 0.262997 12 6 0 -1.430070 0.804261 1.015043 13 6 0 -3.037044 -0.461442 -0.474262 14 6 0 -0.806245 -2.524845 -0.929118 15 6 0 0.476067 -1.387618 0.873744 16 6 0 -3.968786 -0.897413 0.469190 17 6 0 -3.518175 -0.259381 -1.770197 18 6 0 2.649622 -0.972645 1.061987 19 6 0 -5.304879 -1.123483 0.181532 20 6 0 -4.850662 -0.472856 -2.110415 21 6 0 -3.111899 2.667152 1.367498 22 6 0 2.402367 -1.318571 2.368224 23 6 0 -5.723347 -0.901793 -1.122324 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653384 3.757815 -0.355676 26 6 0 5.123524 -0.588487 1.258134 27 6 0 4.012532 -0.142304 -0.838902 28 6 0 6.332664 -0.196601 0.707986 29 6 0 5.216833 0.251305 -1.400572 30 6 0 6.386789 0.227284 -0.628467 31 6 0 7.632059 0.631943 -1.200403 32 1 0 -1.531294 -2.011221 1.029343 33 1 0 -0.370846 1.027307 1.166602 34 1 0 -1.849750 0.411555 1.941044 35 1 0 -0.150374 -2.115445 -1.698758 36 1 0 -1.797042 -2.689001 -1.360405 37 1 0 -0.407156 -3.490128 -0.606775 38 1 0 -1.063171 1.229304 -1.327852 39 1 0 -2.812919 0.067709 -2.525798 40 1 0 -5.990691 -1.460181 0.949713 41 1 0 -5.210858 -0.312628 -3.120341 42 1 0 -3.526559 2.297242 2.294923 43 1 0 3.085494 -1.356999 3.204655 44 1 0 -2.666581 4.519249 -1.123505 45 1 0 5.103904 -0.920213 2.290946 46 1 0 3.102739 -0.125543 -1.428274 47 1 0 7.237928 -0.218765 1.305240 48 1 0 5.258004 0.578693 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.082001 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128346 4.803018 7 N 5.937868 4.750810 6.550337 2.774372 1.351300 8 N 7.162869 4.990997 6.397779 4.786302 2.189984 9 N 9.353281 12.851134 15.796475 9.550674 11.078797 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678396 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914420 4.091811 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257453 9.977697 4.400757 5.653838 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965192 3.832683 6.107913 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143446 5.873028 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636234 11.137370 5.196568 6.605730 25 C 7.079831 5.387874 6.623382 4.018331 2.089938 26 C 4.704441 8.722198 12.439755 6.561258 7.726138 27 C 4.975674 8.068264 11.082544 4.920072 6.692788 28 C 6.079266 9.998243 13.545097 7.484227 8.744537 29 C 6.293515 9.431191 12.304508 6.089745 7.842760 30 C 6.767551 10.322410 13.489059 7.286215 8.801435 31 C 8.192396 11.712849 14.749168 8.511255 10.037889 32 H 2.768474 2.335639 6.072308 3.304540 4.108584 33 H 3.280483 3.894757 7.443636 2.595155 2.073012 34 H 3.418391 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951598 6.939526 2.532280 5.194758 36 H 4.783732 3.902348 5.447988 3.104776 5.175962 37 H 3.818116 4.597139 7.066980 3.848512 5.940294 38 H 5.212539 4.606711 6.393969 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461618 6.134078 4.881019 2.132005 43 H 2.447239 6.817468 11.111315 6.188433 6.698281 44 H 8.013490 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692560 12.674609 7.055252 7.966060 46 H 4.905846 7.453328 10.162601 3.997368 6.046929 47 H 6.778647 10.853232 14.536705 8.521250 9.645802 48 H 7.116989 9.911677 12.426774 6.247248 8.153860 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682311 12.665960 0.000000 10 C 3.231404 2.975143 4.500262 10.384957 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578357 2.428357 3.609010 10.427768 1.547233 13 C 4.673093 3.425790 4.413728 11.829570 1.535099 14 C 3.026475 5.382754 7.028212 10.101648 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522446 4.315644 4.695326 12.928531 2.577940 17 C 5.502028 3.708720 4.733291 12.225791 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442051 19 C 6.853256 5.239068 5.248139 14.226295 3.868046 20 C 6.837349 4.737828 5.279652 13.580010 3.844457 21 C 6.049368 2.198897 1.323978 12.262036 3.605418 22 C 2.314934 6.472797 7.941882 7.775207 4.817183 23 C 7.397789 5.390298 5.499145 14.499887 4.333219 24 C 2.453921 6.697898 8.592383 5.395663 5.551375 25 C 6.390926 1.323776 1.353400 11.713742 4.126992 26 C 3.744088 7.869222 9.650906 4.833086 6.837457 27 C 2.830059 6.511820 8.586808 4.834392 5.615288 28 C 4.878651 8.728049 10.575648 3.510944 7.937042 29 C 4.215343 7.521607 9.610439 3.512008 6.907427 30 C 5.072482 8.577195 10.561803 2.592093 7.972796 31 C 6.467294 9.708448 11.697452 1.163263 9.290394 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956691 2.732893 4.161228 9.451436 2.160266 34 H 4.061692 3.303249 3.920119 11.111781 2.194169 35 H 2.797759 5.289829 7.174567 9.319132 2.831703 36 H 4.064222 5.509605 6.985310 11.066977 2.767778 37 H 3.259652 6.386861 7.987360 10.143923 3.502204 38 H 3.785930 1.919978 4.054047 9.718775 1.934198 39 H 5.275931 3.553409 4.964696 11.525925 2.708999 40 H 7.584331 6.075593 5.804475 15.064480 4.730885 41 H 7.579725 5.313029 5.865509 13.991207 4.713961 42 H 6.402696 3.228132 2.152452 12.870179 4.015215 43 H 3.358863 7.333005 8.684139 7.746891 5.836771 44 H 7.093243 2.103200 2.150051 11.871238 4.960903 45 H 4.108000 8.274695 9.898329 5.633974 7.127689 46 H 2.448954 5.778964 7.937013 5.653883 4.836737 47 H 5.845271 9.672675 11.442647 3.493067 8.914860 48 H 4.844356 7.665594 9.815209 3.495149 7.235739 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840979 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436769 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570808 7.049671 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704359 8.343392 6.610273 4.731302 27 C 5.221576 5.827092 7.066210 5.376360 4.121959 28 C 7.363541 7.833010 9.447713 7.685366 5.978773 29 C 6.584059 7.093819 8.336219 6.648816 5.507581 30 C 7.546184 8.008577 9.450224 7.707421 6.308817 31 C 8.920648 9.330599 10.749536 9.013539 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128191 35 H 2.166450 4.186528 3.545135 1.090927 2.745893 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750275 39 H 3.762284 3.871993 2.130501 3.646569 4.948969 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630705 5.713423 3.427732 5.394069 7.032029 42 H 5.101407 2.874431 3.939333 6.406799 5.623074 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982573 45 H 6.359228 6.877103 8.609987 6.919068 4.862489 46 H 4.568272 5.232656 6.222532 4.613671 3.713694 47 H 8.303206 8.732982 10.430750 8.661355 6.875694 48 H 7.046913 7.528448 8.586647 6.976526 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309847 6.821773 4.537024 4.997881 22 C 6.661478 7.300768 1.373701 8.013821 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805586 1.470261 9.271654 9.174085 25 C 4.907324 4.345871 7.246302 5.580868 5.079933 26 C 9.131701 9.162863 2.511223 10.497471 10.528289 27 C 8.122975 7.588976 2.482009 9.424338 8.960034 28 C 10.328022 10.157970 3.780524 11.686261 11.536311 29 C 9.444107 8.757727 3.762024 10.728445 10.118436 30 C 10.474145 9.982419 4.273626 11.797278 11.356349 31 C 11.819733 11.200305 5.702437 13.128429 12.564515 32 H 2.737829 3.854096 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123967 4.788852 4.170149 5.118786 35 H 4.556739 3.846057 4.094837 5.575698 4.996025 36 H 3.357630 3.005541 5.346653 4.139244 3.846869 37 H 4.534874 4.633542 4.297253 5.496374 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706033 4.802248 7.096302 4.396613 5.369701 43 H 7.580030 8.340404 2.220076 8.921444 9.592405 44 H 5.794190 4.896808 7.949798 6.364288 5.537627 45 H 9.253811 9.553524 2.745284 10.622321 10.893369 46 H 7.362243 6.631088 2.669138 8.618318 7.990152 47 H 11.258329 11.187211 4.656184 12.625500 12.564444 48 H 9.784754 8.841063 4.629541 11.014229 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075061 8.853522 0.000000 24 C 7.810682 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632439 7.934554 0.000000 26 C 8.856260 3.028204 11.109426 1.403498 9.054006 27 C 7.969866 3.776492 9.769569 1.403040 7.738144 28 C 9.891199 4.411627 12.214530 2.425657 9.875113 29 C 9.103094 4.958786 11.004299 2.426308 8.679156 30 C 10.008092 5.219717 12.172679 2.803571 9.708954 31 C 11.232490 6.624899 13.443412 4.232401 10.783088 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825930 6.132690 4.648756 3.870787 34 H 2.647583 4.610457 5.110173 6.051147 4.137416 35 H 6.406699 4.867426 5.732648 4.897984 6.524118 36 H 6.152941 5.780639 4.320493 6.397101 6.580596 37 H 7.008957 4.632461 5.935247 5.357786 7.592185 38 H 3.678261 5.671208 5.128456 5.624169 3.141222 39 H 4.690868 7.285082 3.373465 7.429857 4.283895 40 H 5.049442 8.513263 2.162547 9.985744 6.330019 41 H 5.781472 9.439145 2.145188 9.847410 5.545498 42 H 1.081154 6.944899 5.170811 8.200646 3.149823 43 H 7.614238 1.080627 9.824746 2.948848 8.471836 44 H 3.135867 8.483309 6.223465 8.496754 1.081442 45 H 9.012290 2.731843 11.352538 2.165178 9.437376 46 H 7.364592 4.040698 8.865437 2.146876 7.025944 47 H 10.744827 5.071702 13.204327 3.408799 10.789341 48 H 9.427024 5.900526 11.158072 3.409678 8.775908 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727763 4.960245 6.829738 6.197961 7.037608 34 H 7.077641 6.511621 8.297119 7.818483 8.630001 35 H 6.236089 4.686408 7.176640 5.873443 7.026265 36 H 7.691758 6.364651 8.751139 7.605358 8.718690 37 H 6.518115 5.549364 7.615845 6.801300 7.744502 38 H 6.947437 5.280448 7.802321 6.356117 7.549509 39 H 8.816794 7.033953 9.704066 8.110287 9.394676 40 H 11.152612 10.246971 12.390325 11.578499 12.591275 41 H 11.227047 9.502888 12.162337 10.583590 11.874609 42 H 9.177488 8.521157 10.292808 9.710275 10.540654 43 H 2.921151 4.322642 4.257229 5.323285 5.301069 44 H 9.614931 8.149946 10.323759 8.968853 10.031427 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354969 3.255478 0.000000 34 H 9.991094 2.608152 1.779345 0.000000 35 H 8.268178 3.059467 4.258613 4.745710 0.000000 36 H 9.998112 2.498180 4.714950 4.529436 1.776223 37 H 9.053886 2.475426 4.853185 4.878072 1.774293 38 H 8.716657 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313182 4.529720 4.582423 3.541088 40 H 13.949169 4.494019 6.149577 4.651186 6.446167 41 H 13.019942 5.800369 6.602956 6.118750 5.556936 42 H 11.811235 4.913820 3.583904 2.548084 6.842508 43 H 6.635637 5.145359 4.667425 5.392692 5.923642 44 H 11.008135 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841622 5.918603 7.088677 6.704756 46 H 4.597875 5.574041 4.486450 6.013977 3.823038 47 H 2.675311 8.954790 7.711378 9.131672 8.198073 48 H 2.675983 8.049683 6.697012 8.348032 6.086839 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943009 6.141597 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509243 5.359053 4.690391 43 H 6.815656 5.592481 6.666633 8.346206 9.352676 44 H 7.264371 8.337993 3.665572 4.669480 7.148533 45 H 8.005251 6.735951 7.466520 9.319500 11.188410 46 H 5.530261 4.930989 4.381837 6.019710 9.493501 47 H 9.738502 8.532580 8.828268 10.760038 13.291496 48 H 7.848837 7.210292 6.450135 8.087603 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814442 4.166836 9.292450 0.000000 45 H 11.663854 9.210695 2.258235 10.081004 0.000000 46 H 8.486106 7.979954 4.793831 7.412963 4.297529 47 H 13.212374 11.098826 4.705961 11.244860 2.453101 48 H 10.529127 10.123499 6.345220 8.946764 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688526042 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2413 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 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 0.000000516 -0.000002869 -0.000001939 2 9 0.000000384 -0.000002049 -0.000000443 3 9 -0.000000198 0.000001381 0.000000295 4 8 -0.000000255 0.000001333 0.000000577 5 7 0.000000119 -0.000000926 0.000002819 6 7 -0.000000007 -0.000000268 -0.000001271 7 7 -0.000000119 0.000000473 0.000003347 8 7 0.000000130 -0.000000996 0.000004948 9 7 -0.000000303 0.000002072 -0.000000606 10 6 0.000000075 0.000000097 0.000000123 11 6 0.000000157 -0.000000365 -0.000001425 12 6 0.000000216 -0.000001255 0.000001273 13 6 -0.000000006 0.000000456 0.000000221 14 6 -0.000000108 0.000000989 -0.000002540 15 6 0.000000305 -0.000000938 -0.000001616 16 6 0.000000071 -0.000000698 0.000000083 17 6 -0.000000459 0.000001858 0.000000360 18 6 0.000000211 -0.000001114 -0.000001612 19 6 0.000000022 -0.000000362 -0.000000130 20 6 -0.000000420 0.000002176 0.000000595 21 6 0.000000045 -0.000001456 0.000003708 22 6 0.000000538 -0.000002587 -0.000001833 23 6 -0.000000212 0.000001079 0.000000194 24 6 0.000000160 -0.000000468 -0.000001300 25 6 -0.000000214 0.000000286 0.000004887 26 6 0.000000270 -0.000001268 -0.000001601 27 6 -0.000000149 0.000001005 -0.000000871 28 6 0.000000139 -0.000000600 -0.000001486 29 6 -0.000000174 0.000001658 -0.000000628 30 6 -0.000000022 0.000000881 -0.000001008 31 6 -0.000000535 0.000001420 -0.000000605 32 1 0.000000236 -0.000001208 -0.000001814 33 1 0.000000227 -0.000001323 0.000001309 34 1 0.000000355 -0.000002241 0.000000957 35 1 -0.000000290 0.000001857 -0.000002212 36 1 -0.000000218 0.000001435 -0.000002528 37 1 -0.000000033 0.000000649 -0.000003691 38 1 -0.000000318 0.000001435 0.000001694 39 1 -0.000000489 0.000002707 0.000000750 40 1 0.000000241 -0.000001236 -0.000000306 41 1 -0.000000603 0.000003297 0.000000828 42 1 0.000000414 -0.000002682 0.000003362 43 1 0.000000698 -0.000003500 -0.000002005 44 1 -0.000000334 0.000001126 0.000005664 45 1 0.000000484 -0.000002408 -0.000001951 46 1 -0.000000285 0.000001624 -0.000000672 47 1 0.000000252 -0.000001263 -0.000001598 48 1 -0.000000513 0.000002787 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000039 Search for a local minimum. Step number 174 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 174 DE= 1.32D-11 DEPred=-1.40D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.18898235D-12. 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=T Rises=F RFO-DIIS coefs: 0.46234 0.53766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A27 2.14868 0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 -0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 0.00000 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-0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.160420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717544 2.571033 2 9 0 -3.569023 -1.119698 1.742117 3 9 0 -7.011745 -1.113242 -1.426512 4 8 0 -0.871375 0.273068 -1.265550 5 7 0 -2.120331 2.042580 0.712820 6 7 0 1.547397 -1.021880 0.237515 7 7 0 -1.811953 2.737053 -0.404597 8 7 0 -3.473017 3.764846 0.721314 9 7 0 8.646054 0.961556 -1.665547 10 6 0 -1.558781 -0.215588 -0.141354 11 6 0 -0.888444 -1.567465 0.262995 12 6 0 -1.430076 0.804261 1.015052 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524836 -0.929122 15 6 0 0.476069 -1.387613 0.873743 16 6 0 -3.968786 -0.897417 0.469184 17 6 0 -3.518171 -0.259372 -1.770198 18 6 0 2.649624 -0.972639 1.061986 19 6 0 -5.304878 -1.123489 0.181522 20 6 0 -4.850657 -0.472849 -2.110420 21 6 0 -3.111915 2.667142 1.367510 22 6 0 2.402367 -1.318561 2.368224 23 6 0 -5.723343 -0.901794 -1.122334 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653396 3.757818 -0.355656 26 6 0 5.123522 -0.588455 1.258141 27 6 0 4.012541 -0.142341 -0.838916 28 6 0 6.332663 -0.196576 0.707990 29 6 0 5.216844 0.251260 -1.400588 30 6 0 6.386794 0.227270 -0.628475 31 6 0 7.632066 0.631921 -1.200412 32 1 0 -1.531291 -2.011221 1.029340 33 1 0 -0.370853 1.027309 1.166615 34 1 0 -1.849757 0.411549 1.941050 35 1 0 -0.150372 -2.115431 -1.698762 36 1 0 -1.797039 -2.688993 -1.360409 37 1 0 -0.407149 -3.490118 -0.606784 38 1 0 -1.063172 1.229316 -1.327839 39 1 0 -2.812914 0.067724 -2.525795 40 1 0 -5.990691 -1.460193 0.949699 41 1 0 -5.210851 -0.312617 -3.120347 42 1 0 -3.526577 2.297225 2.294931 43 1 0 3.085494 -1.356990 3.204655 44 1 0 -2.666592 4.519256 -1.123479 45 1 0 5.103896 -0.920149 2.290964 46 1 0 3.102753 -0.125604 -1.428295 47 1 0 7.237922 -0.218716 1.305252 48 1 0 5.258021 0.578618 -2.434085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803026 7 N 5.937858 4.750811 6.550338 2.774374 1.351300 8 N 7.162861 4.990995 6.397773 4.786302 2.189985 9 N 9.353281 12.851143 15.796474 9.550679 11.078822 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678388 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481339 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400756 5.653843 19 C 6.535788 2.334238 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965185 3.832681 6.107908 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143441 5.873026 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137370 5.196569 6.605742 25 C 7.079822 5.387874 6.623380 4.018332 2.089938 26 C 4.704442 8.722200 12.439753 6.561252 7.726133 27 C 4.975674 8.068276 11.082546 4.920083 6.692824 28 C 6.079267 9.998247 13.545095 7.484223 8.744539 29 C 6.293515 9.431203 12.304509 6.089756 7.842797 30 C 6.767552 10.322418 13.489059 7.286219 8.801455 31 C 8.192396 11.712858 14.749167 8.511259 10.037912 32 H 2.768475 2.335640 6.072311 3.304540 4.108582 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951596 6.939521 2.532281 5.194759 36 H 4.783735 3.902343 5.447984 3.104780 5.175962 37 H 3.818123 4.597137 7.066979 3.848513 5.940294 38 H 5.212531 4.606711 6.393969 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570669 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871822 3.461614 6.134070 4.881018 2.132005 43 H 2.447238 6.817472 11.111317 6.188428 6.698278 44 H 8.013480 6.389353 7.120198 4.612277 3.131186 45 H 4.435788 8.692559 12.674608 7.055241 7.966038 46 H 4.905847 7.453344 10.162604 3.997389 6.046983 47 H 6.778647 10.853233 14.536703 8.521242 9.645794 48 H 7.116990 9.911692 12.426776 6.247265 8.153912 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682335 12.665994 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427787 1.547233 13 C 4.673094 3.425792 4.413724 11.829574 1.535099 14 C 3.026472 5.382756 7.028210 10.101640 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315645 4.695323 12.928536 2.577940 17 C 5.502028 3.708721 4.733287 12.225792 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442052 19 C 6.853258 5.239070 5.248135 14.226299 3.868046 20 C 6.837348 4.737829 5.279647 13.580008 3.844457 21 C 6.049377 2.198897 1.323978 12.262067 3.605417 22 C 2.314934 6.472792 7.941881 7.775208 4.817181 23 C 7.397789 5.390299 5.499140 14.499887 4.333218 24 C 2.453921 6.697907 8.592397 5.395663 5.551379 25 C 6.390933 1.323776 1.353399 11.713773 4.126992 26 C 3.744089 7.869213 9.650901 4.833086 6.837454 27 C 2.830058 6.511857 8.586851 4.834392 5.615300 28 C 4.878651 8.728047 10.575651 3.510944 7.937042 29 C 4.215342 7.521646 9.610486 3.512008 6.907439 30 C 5.072482 8.577213 10.561830 2.592093 7.972802 31 C 6.467294 9.708470 11.697483 1.163263 9.290401 32 H 3.329280 4.968003 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161229 9.451458 2.160266 34 H 4.061700 3.303249 3.920118 11.111800 2.194169 35 H 2.797757 5.289831 7.174566 9.319124 2.831702 36 H 4.064220 5.509608 6.985307 11.066969 2.767778 37 H 3.259646 6.386863 7.987359 10.143908 3.502204 38 H 3.785933 1.919979 4.054047 9.718786 1.934198 39 H 5.275930 3.553410 4.964692 11.525923 2.708999 40 H 7.584333 6.075594 5.804471 15.064484 4.730885 41 H 7.579723 5.313030 5.865503 13.991203 4.713961 42 H 6.402705 3.228132 2.152452 12.870211 4.015213 43 H 3.358863 7.332999 8.684138 7.746893 5.836769 44 H 7.093250 2.103200 2.150051 11.871269 4.960903 45 H 4.108003 8.274668 9.898304 5.633974 7.127681 46 H 2.448952 5.779022 7.937076 5.653882 4.836757 47 H 5.845272 9.672662 11.442638 3.493067 8.914856 48 H 4.844354 7.665650 9.815274 3.495148 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570818 7.049673 5.332993 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704356 8.343391 6.610278 4.731303 27 C 5.221575 5.827121 7.066218 5.376345 4.121958 28 C 7.363541 7.833012 9.447712 7.685368 5.978773 29 C 6.584058 7.093848 8.336227 6.648800 5.507580 30 C 7.546183 8.008593 9.450228 7.707414 6.308817 31 C 8.920648 9.330616 10.749540 9.013531 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149369 5.092272 3.427713 5.616223 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490940 4.461332 5.036471 7.288204 6.982573 45 H 6.359231 6.877087 8.609981 6.919082 4.862491 46 H 4.568269 5.232698 6.222544 4.613645 3.713693 47 H 8.303207 8.732977 10.430747 8.661361 6.875694 48 H 7.046910 7.528486 8.586658 6.976504 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309842 6.821781 4.537019 4.997876 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805586 1.470261 9.271657 9.174084 25 C 4.907324 4.345870 7.246307 5.580867 5.079931 26 C 9.131701 9.162859 2.511223 10.497471 10.528286 27 C 8.122983 7.588980 2.482009 9.424344 8.960036 28 C 10.328023 10.157967 3.780524 11.686261 11.536308 29 C 9.444116 8.757731 3.762024 10.728451 10.118437 30 C 10.474150 9.982419 4.273626 11.797282 11.356348 31 C 11.819738 11.200306 5.702437 13.128433 12.564514 32 H 2.737831 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624089 5.471833 5.749615 34 H 2.893107 4.123967 4.788858 4.170149 5.118786 35 H 4.556735 3.846053 4.094836 5.575693 4.996020 36 H 3.357625 3.005541 5.346652 4.139238 3.846868 37 H 4.534872 4.633542 4.297250 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706027 4.802242 7.096311 4.396605 5.369694 43 H 7.580032 8.340403 2.220076 8.921447 9.592404 44 H 5.794190 4.896807 7.949801 6.364288 5.537626 45 H 9.253808 9.553518 2.745285 10.622320 10.893364 46 H 7.362255 6.631096 2.669138 8.618327 7.990157 47 H 11.258328 11.187206 4.656185 12.625499 12.564439 48 H 9.784765 8.841070 4.629541 11.014237 10.168368 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810696 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632438 7.934566 0.000000 26 C 8.856257 3.028204 11.109425 1.403498 9.053998 27 C 7.969905 3.776493 9.769573 1.403040 7.738185 28 C 9.891203 4.411627 12.214529 2.425657 9.875112 29 C 9.103136 4.958787 11.004302 2.426308 8.679200 30 C 10.008118 5.219718 12.172679 2.803571 9.708978 31 C 11.232519 6.624900 13.443413 4.232401 10.783115 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648769 3.870787 34 H 2.647582 4.610458 5.110173 6.051158 4.137416 35 H 6.406697 4.867428 5.732643 4.897981 6.524118 36 H 6.152937 5.780641 4.320490 6.397098 6.580597 37 H 7.008955 4.632464 5.935245 5.357780 7.592185 38 H 3.678260 5.671202 5.128456 5.624172 3.141222 39 H 4.690864 7.285079 3.373465 7.429855 4.283894 40 H 5.049437 8.513267 2.162547 9.985747 6.330018 41 H 5.781466 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944902 5.170803 8.200662 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471832 44 H 3.135867 8.483305 6.223465 8.496764 1.081442 45 H 9.012268 2.731842 11.352535 2.165179 9.437349 46 H 7.364649 4.040699 8.865442 2.146876 7.026007 47 H 10.744821 5.071702 13.204324 3.408799 10.789329 48 H 9.427082 5.900527 11.158076 3.409678 8.775973 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520685 8.393764 33 H 5.727759 4.960280 6.829740 6.197995 7.037628 34 H 7.077640 6.511647 8.297123 7.818510 8.630017 35 H 6.236095 4.686392 7.176643 5.873428 7.026259 36 H 7.691763 6.364638 8.751141 7.605344 8.718684 37 H 6.518122 5.549339 7.615847 6.801275 7.744489 38 H 6.947429 5.280469 7.802317 6.356138 7.549517 39 H 8.816788 7.033956 9.704061 8.110290 9.394675 40 H 11.152614 10.246977 12.390327 11.578505 12.591279 41 H 11.227043 9.502888 12.162333 10.583589 11.874606 42 H 9.177489 8.521197 10.292815 9.710317 10.540681 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614921 8.149987 10.323757 8.968899 10.031450 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354990 3.255476 0.000000 34 H 9.991112 2.608151 1.779345 0.000000 35 H 8.268170 3.059467 4.258616 4.745711 0.000000 36 H 9.998104 2.498180 4.714951 4.529435 1.776223 37 H 9.053871 2.475426 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582423 3.541085 40 H 13.949174 4.494021 6.149578 4.651186 6.446162 41 H 13.019939 5.800372 6.602955 6.118750 5.556931 42 H 11.811265 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667421 5.392692 5.923644 44 H 11.008163 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918583 7.088664 6.704770 46 H 4.597874 5.574037 4.486503 6.014015 3.823008 47 H 2.675311 8.954792 7.711372 9.131669 8.198080 48 H 2.675982 8.049679 6.697058 8.348067 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774293 2.499650 4.300041 42 H 6.419905 7.186385 4.509242 5.359047 4.690383 43 H 6.815657 5.592483 6.666627 8.346202 9.352680 44 H 7.264373 8.337994 3.665573 4.669479 7.148533 45 H 8.005263 6.735971 7.466503 9.319493 11.188410 46 H 5.530238 4.930949 4.381875 6.019718 9.493509 47 H 9.738508 8.532589 8.828257 10.760031 13.291497 48 H 7.848817 7.210256 6.450168 8.087608 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663849 9.210678 2.258232 10.080974 0.000000 46 H 8.486108 7.980008 4.793833 7.413028 4.297529 47 H 13.212368 11.098823 4.705960 11.244844 2.453100 48 H 10.529127 10.123555 6.345222 8.946832 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686066170 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3211 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1622 718. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 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 0.000000618 -0.000002842 -0.000002027 2 9 0.000000385 -0.000002039 -0.000000457 3 9 -0.000000314 0.000001360 0.000000265 4 8 -0.000000282 0.000001396 0.000000587 5 7 0.000000044 -0.000000827 0.000002731 6 7 0.000000165 -0.000000219 -0.000001444 7 7 -0.000000141 0.000000297 0.000003611 8 7 -0.000000003 -0.000000837 0.000004989 9 7 -0.000000349 0.000002064 -0.000000567 10 6 -0.000000098 0.000000074 0.000000183 11 6 0.000000039 -0.000000298 -0.000001491 12 6 0.000000144 -0.000001114 0.000001277 13 6 -0.000000157 0.000000394 0.000000183 14 6 -0.000000124 0.000000971 -0.000002536 15 6 0.000000103 -0.000001050 -0.000001398 16 6 0.000000159 -0.000000635 -0.000000187 17 6 -0.000000244 0.000001839 0.000000662 18 6 0.000000230 -0.000001154 -0.000001415 19 6 0.000000150 -0.000000363 -0.000000008 20 6 -0.000000417 0.000002196 0.000000513 21 6 0.000000344 -0.000001747 0.000003708 22 6 0.000000513 -0.000002590 -0.000001836 23 6 -0.000000191 0.000001070 0.000000263 24 6 0.000000095 -0.000000467 -0.000001343 25 6 -0.000000159 0.000000282 0.000004738 26 6 0.000000327 -0.000001294 -0.000001547 27 6 -0.000000151 0.000001032 -0.000000914 28 6 0.000000184 -0.000000630 -0.000001423 29 6 -0.000000268 0.000001677 -0.000000680 30 6 -0.000000141 0.000000841 -0.000000915 31 6 -0.000000281 0.000001495 -0.000000759 32 1 0.000000279 -0.000001201 -0.000001836 33 1 0.000000194 -0.000001321 0.000001319 34 1 0.000000399 -0.000002227 0.000000922 35 1 -0.000000278 0.000001858 -0.000002223 36 1 -0.000000186 0.000001440 -0.000002518 37 1 -0.000000024 0.000000635 -0.000003688 38 1 -0.000000262 0.000001414 0.000001652 39 1 -0.000000531 0.000002694 0.000000735 40 1 0.000000213 -0.000001238 -0.000000324 41 1 -0.000000628 0.000003300 0.000000783 42 1 0.000000390 -0.000002658 0.000003359 43 1 0.000000671 -0.000003490 -0.000002048 44 1 -0.000000346 0.000001164 0.000005631 45 1 0.000000476 -0.000002439 -0.000001947 46 1 -0.000000291 0.000001653 -0.000000664 47 1 0.000000256 -0.000001290 -0.000001605 48 1 -0.000000513 0.000002823 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 Search for a local minimum. Step number 175 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 175 DE= 6.82D-12 DEPred=-1.16D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-8.05465712D-13. 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=T Rises=F RFO-DIIS coefs: 0.69714 0.30286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.519670D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717555 2.571031 2 9 0 -3.569020 -1.119694 1.742120 3 9 0 -7.011749 -1.113239 -1.426501 4 8 0 -0.871376 0.273061 -1.265556 5 7 0 -2.120325 2.042580 0.712812 6 7 0 1.547395 -1.021882 0.237515 7 7 0 -1.811948 2.737048 -0.404608 8 7 0 -3.473003 3.764852 0.721306 9 7 0 8.646049 0.961575 -1.665537 10 6 0 -1.558781 -0.215591 -0.141357 11 6 0 -0.888446 -1.567469 0.262994 12 6 0 -1.430072 0.804260 1.015046 13 6 0 -3.037044 -0.461441 -0.474262 14 6 0 -0.806244 -2.524842 -0.929122 15 6 0 0.476068 -1.387618 0.873742 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518174 -0.259377 -1.770197 18 6 0 2.649623 -0.972644 1.061986 19 6 0 -5.304879 -1.123485 0.181529 20 6 0 -4.850661 -0.472852 -2.110416 21 6 0 -3.111903 2.667149 1.367504 22 6 0 2.402366 -1.318570 2.368223 23 6 0 -5.723346 -0.901792 -1.122327 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653387 3.757817 -0.355666 26 6 0 5.123521 -0.588466 1.258139 27 6 0 4.012537 -0.142327 -0.838910 28 6 0 6.332662 -0.196582 0.707991 29 6 0 5.216839 0.251280 -1.400580 30 6 0 6.386791 0.227279 -0.628469 31 6 0 7.632061 0.631936 -1.200405 32 1 0 -1.531293 -2.011222 1.029340 33 1 0 -0.370848 1.027306 1.166607 34 1 0 -1.849752 0.411551 1.941046 35 1 0 -0.150373 -2.115439 -1.698761 36 1 0 -1.797041 -2.688997 -1.360410 37 1 0 -0.407154 -3.490124 -0.606782 38 1 0 -1.063171 1.229309 -1.327847 39 1 0 -2.812918 0.067717 -2.525797 40 1 0 -5.990691 -1.460186 0.949708 41 1 0 -5.210857 -0.312621 -3.120342 42 1 0 -3.526563 2.297236 2.294928 43 1 0 3.085493 -1.357000 3.204654 44 1 0 -2.666583 4.519252 -1.123493 45 1 0 5.103897 -0.920172 2.290958 46 1 0 3.102747 -0.125581 -1.428287 47 1 0 7.237922 -0.218730 1.305250 48 1 0 5.258013 0.578649 -2.434074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128347 4.803020 7 N 5.937865 4.750810 6.550337 2.774372 1.351300 8 N 7.162866 4.990998 6.397779 4.786302 2.189984 9 N 9.353281 12.851136 15.796475 9.550676 11.078805 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383440 2.818810 5.028329 15 C 1.750525 4.145913 7.837972 3.024905 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257453 9.977698 4.400757 5.653839 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832684 6.107913 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143445 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137370 5.196569 6.605733 25 C 7.079828 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722196 12.439754 6.561254 7.726130 27 C 4.975674 8.068269 11.082546 4.920079 6.692806 28 C 6.079267 9.998243 13.545096 7.484224 8.744532 29 C 6.293515 9.431196 12.304510 6.089751 7.842777 30 C 6.767551 10.322412 13.489059 7.286217 8.801441 31 C 8.192396 11.712851 14.749168 8.511256 10.037896 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951597 6.939525 2.532280 5.194758 36 H 4.783733 3.902347 5.447987 3.104777 5.175962 37 H 3.818118 4.597138 7.066980 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461619 6.134077 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188432 6.698280 44 H 8.013487 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692556 12.674608 7.055245 7.966042 46 H 4.905847 7.453336 10.162604 3.997381 6.046959 47 H 6.778647 10.853229 14.536703 8.521245 9.645791 48 H 7.116990 9.911684 12.426776 6.247258 8.153886 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953508 2.254588 0.000000 9 N 7.612265 10.682319 12.665970 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427774 1.547233 13 C 4.673093 3.425791 4.413727 11.829571 1.535099 14 C 3.026474 5.382754 7.028212 10.101645 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695327 12.928532 2.577940 17 C 5.502028 3.708720 4.733291 12.225792 2.548383 18 C 1.377346 5.984841 7.748966 6.865691 4.442052 19 C 6.853256 5.239069 5.248139 14.226297 3.868046 20 C 6.837349 4.737828 5.279652 13.580010 3.844457 21 C 6.049370 2.198897 1.323978 12.262045 3.605418 22 C 2.314934 6.472795 7.941881 7.775208 4.817182 23 C 7.397789 5.390299 5.499145 14.499887 4.333218 24 C 2.453921 6.697900 8.592386 5.395662 5.551376 25 C 6.390927 1.323776 1.353400 11.713752 4.126992 26 C 3.744088 7.869212 9.650896 4.833085 6.837454 27 C 2.830058 6.511838 8.586828 4.834392 5.615294 28 C 4.878651 8.728042 10.575642 3.510943 7.937041 29 C 4.215343 7.521626 9.610460 3.512008 6.907433 30 C 5.072482 8.577200 10.561811 2.592093 7.972798 31 C 6.467294 9.708455 11.697461 1.163263 9.290396 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956694 2.732893 4.161228 9.451443 2.160266 34 H 4.061694 3.303249 3.920119 11.111787 2.194169 35 H 2.797759 5.289830 7.174567 9.319129 2.831703 36 H 4.064221 5.509605 6.985310 11.066974 2.767778 37 H 3.259651 6.386861 7.987360 10.143918 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934198 39 H 5.275931 3.553409 4.964695 11.525925 2.708999 40 H 7.584331 6.075594 5.804476 15.064481 4.730885 41 H 7.579725 5.313029 5.865508 13.991207 4.713961 42 H 6.402698 3.228132 2.152452 12.870188 4.015215 43 H 3.358863 7.333003 8.684138 7.746892 5.836770 44 H 7.093245 2.103200 2.150051 11.871248 4.960903 45 H 4.108002 8.274675 9.898307 5.633974 7.127683 46 H 2.448953 5.778996 7.937047 5.653882 4.836748 47 H 5.845272 9.672662 11.442632 3.493067 8.914856 48 H 4.844355 7.665623 9.815241 3.495149 7.235748 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450112 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585311 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570811 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704353 8.343391 6.610278 4.731303 27 C 5.221575 5.827106 7.066214 5.376352 4.121958 28 C 7.363541 7.833007 9.447711 7.685369 5.978773 29 C 6.584059 7.093833 8.336223 6.648808 5.507580 30 C 7.546184 8.008582 9.450226 7.707419 6.308817 31 C 8.920648 9.330604 10.749538 9.013536 7.719387 32 H 1.094283 2.817337 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939332 6.406798 5.623074 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359230 6.877090 8.609983 6.919079 4.862491 46 H 4.568270 5.232679 6.222540 4.613657 3.713693 47 H 8.303207 8.732974 10.430747 8.661361 6.875694 48 H 7.046911 7.528467 8.586654 6.976514 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309846 6.821774 4.537024 4.997880 22 C 6.661478 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805587 1.470261 9.271655 9.174086 25 C 4.907325 4.345871 7.246303 5.580869 5.079932 26 C 9.131700 9.162861 2.511223 10.497469 10.528288 27 C 8.122979 7.588979 2.482009 9.424341 8.960036 28 C 10.328021 10.157968 3.780524 11.686260 11.536310 29 C 9.444111 8.757730 3.762024 10.728448 10.118438 30 C 10.474147 9.982420 4.273626 11.797279 11.356349 31 C 11.819734 11.200306 5.702437 13.128430 12.564515 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624084 5.471832 5.749616 34 H 2.893106 4.123966 4.788853 4.170149 5.118786 35 H 4.556738 3.846057 4.094837 5.575697 4.996024 36 H 3.357628 3.005542 5.346653 4.139242 3.846869 37 H 4.534873 4.633542 4.297253 5.496374 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706033 4.802247 7.096303 4.396612 5.369700 43 H 7.580030 8.340404 2.220076 8.921444 9.592405 44 H 5.794191 4.896808 7.949798 6.364289 5.537627 45 H 9.253807 9.553520 2.745285 10.622319 10.893366 46 H 7.362250 6.631094 2.669138 8.618324 7.990157 47 H 11.258326 11.187208 4.656185 12.625498 12.564442 48 H 9.784759 8.841068 4.629541 11.014233 10.168368 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810685 2.539041 9.808380 0.000000 25 C 2.090242 7.664850 5.632439 7.934557 0.000000 26 C 8.856252 3.028204 11.109425 1.403498 9.053996 27 C 7.969884 3.776493 9.769572 1.403040 7.738164 28 C 9.891194 4.411627 12.214529 2.425657 9.875105 29 C 9.103113 4.958787 11.004302 2.426308 8.679177 30 C 10.008099 5.219718 12.172679 2.803571 9.708961 31 C 11.232498 6.624900 13.443412 4.232401 10.783096 32 H 4.949731 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648760 3.870787 34 H 2.647583 4.610457 5.110172 6.051150 4.137416 35 H 6.406699 4.867427 5.732647 4.897983 6.524118 36 H 6.152940 5.780640 4.320493 6.397100 6.580596 37 H 7.008957 4.632462 5.935246 5.357785 7.592185 38 H 3.678261 5.671206 5.128456 5.624170 3.141222 39 H 4.690867 7.285082 3.373465 7.429857 4.283895 40 H 5.049442 8.513263 2.162547 9.985744 6.330020 41 H 5.781470 9.439144 2.145188 9.847410 5.545498 42 H 1.081154 6.944899 5.170810 8.200650 3.149823 43 H 7.614238 1.080627 9.824746 2.948848 8.471835 44 H 3.135867 8.483307 6.223466 8.496756 1.081442 45 H 9.012270 2.731842 11.352536 2.165178 9.437355 46 H 7.364623 4.040698 8.865441 2.146876 7.025979 47 H 10.744815 5.071702 13.204325 3.408799 10.789326 48 H 9.427053 5.900527 11.158076 3.409678 8.775941 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077003 7.520686 8.393764 33 H 5.727756 4.960262 6.829734 6.197976 7.037615 34 H 7.077636 6.511633 8.297117 7.818495 8.630006 35 H 6.236094 4.686399 7.176644 5.873435 7.026263 36 H 7.691763 6.364644 8.751142 7.605351 8.718688 37 H 6.518122 5.549351 7.615850 6.801288 7.744498 38 H 6.947431 5.280460 7.802316 6.356128 7.549511 39 H 8.816792 7.033956 9.704064 8.110290 9.394677 40 H 11.152611 10.246974 12.390325 11.578502 12.591276 41 H 11.227046 9.502890 12.162336 10.583591 11.874609 42 H 9.177481 8.521175 10.292803 9.710293 10.540662 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614920 8.149966 10.323751 8.968875 10.031434 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354976 3.255477 0.000000 34 H 9.991100 2.608152 1.779345 0.000000 35 H 8.268175 3.059467 4.258614 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776222 37 H 9.053881 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313183 4.529720 4.582423 3.541088 40 H 13.949170 4.494019 6.149577 4.651186 6.446166 41 H 13.019942 5.800370 6.602956 6.118750 5.556936 42 H 11.811244 4.913820 3.583904 2.548084 6.842508 43 H 6.635638 5.145359 4.667424 5.392692 5.923643 44 H 11.008144 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841625 5.918587 7.088665 6.704766 46 H 4.597874 5.574039 4.486478 6.013997 3.823021 47 H 2.675310 8.954792 7.711369 9.131665 8.198079 48 H 2.675982 8.049681 6.697035 8.348049 6.086826 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160634 4.704100 2.417849 0.000000 40 H 4.943007 6.141596 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419911 7.186388 4.509243 5.359051 4.690390 43 H 6.815656 5.592481 6.666632 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669479 7.148534 45 H 8.005260 6.735966 7.466509 9.319497 11.188408 46 H 5.530248 4.930966 4.381859 6.019717 9.493506 47 H 9.738507 8.532589 8.828259 10.760035 13.291495 48 H 7.848826 7.210273 6.450153 8.087608 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814442 4.166836 9.292448 0.000000 45 H 11.663852 9.210677 2.258233 10.080981 0.000000 46 H 8.486109 7.979983 4.793833 7.412999 4.297529 47 H 13.212372 11.098814 4.705960 11.244843 2.453101 48 H 10.529129 10.123526 6.345222 8.946799 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687552585 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2235. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 324. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 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 0.000000557 -0.000002851 -0.000001939 2 9 0.000000378 -0.000002057 -0.000000409 3 9 -0.000000251 0.000001371 0.000000276 4 8 -0.000000271 0.000001346 0.000000584 5 7 0.000000106 -0.000000874 0.000002791 6 7 0.000000104 -0.000000259 -0.000001340 7 7 -0.000000148 0.000000380 0.000003506 8 7 0.000000052 -0.000000926 0.000004948 9 7 -0.000000392 0.000002037 -0.000000571 10 6 -0.000000011 0.000000101 0.000000159 11 6 0.000000106 -0.000000351 -0.000001464 12 6 0.000000193 -0.000001181 0.000001269 13 6 -0.000000071 0.000000425 0.000000199 14 6 -0.000000119 0.000000988 -0.000002537 15 6 0.000000222 -0.000000967 -0.000001537 16 6 0.000000111 -0.000000645 -0.000000104 17 6 -0.000000346 0.000001849 0.000000516 18 6 0.000000242 -0.000001118 -0.000001533 19 6 0.000000063 -0.000000369 -0.000000085 20 6 -0.000000419 0.000002185 0.000000554 21 6 0.000000188 -0.000001618 0.000003672 22 6 0.000000514 -0.000002580 -0.000001868 23 6 -0.000000193 0.000001065 0.000000256 24 6 0.000000104 -0.000000470 -0.000001328 25 6 -0.000000183 0.000000322 0.000004823 26 6 0.000000233 -0.000001282 -0.000001593 27 6 -0.000000187 0.000000995 -0.000000831 28 6 0.000000138 -0.000000663 -0.000001317 29 6 -0.000000369 0.000001660 -0.000000711 30 6 -0.000000184 0.000000819 -0.000000914 31 6 -0.000000073 0.000001575 -0.000000809 32 1 0.000000265 -0.000001213 -0.000001820 33 1 0.000000216 -0.000001332 0.000001314 34 1 0.000000379 -0.000002228 0.000000932 35 1 -0.000000284 0.000001857 -0.000002216 36 1 -0.000000203 0.000001436 -0.000002523 37 1 -0.000000027 0.000000639 -0.000003691 38 1 -0.000000305 0.000001419 0.000001684 39 1 -0.000000508 0.000002710 0.000000740 40 1 0.000000235 -0.000001239 -0.000000316 41 1 -0.000000617 0.000003300 0.000000807 42 1 0.000000398 -0.000002668 0.000003357 43 1 0.000000682 -0.000003496 -0.000002026 44 1 -0.000000342 0.000001149 0.000005654 45 1 0.000000490 -0.000002420 -0.000001952 46 1 -0.000000274 0.000001638 -0.000000665 47 1 0.000000290 -0.000001272 -0.000001601 48 1 -0.000000491 0.000002813 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000019 Search for a local minimum. Step number 176 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 176 DE= 9.09D-13 DEPred=-2.52D-12 R=-3.61D-01 Trust test=-3.61D-01 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.36275355D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 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-0.98393 D11 1.10237 -0.00000 0.00000 -0.00000 -0.00000 1.10237 D12 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D13 2.12292 -0.00000 0.00000 -0.00001 -0.00001 2.12291 D14 -2.07396 -0.00000 0.00000 -0.00001 -0.00001 -2.07397 D15 -0.01506 -0.00000 0.00000 -0.00001 -0.00001 -0.01506 D16 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 0.00000 0.00000 -3.11399 D19 0.03452 -0.00000 0.00000 0.00000 0.00000 0.03453 D20 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 -0.00000 0.00000 -0.00000 -0.00000 -3.11951 D22 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D23 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D24 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00000 -0.00000 -0.91888 D31 1.25047 -0.00000 0.00000 -0.00000 -0.00000 1.25047 D32 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00000 -0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 -0.00000 -0.00000 1.22853 D36 1.17730 -0.00000 0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 -0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 -0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13126 -0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00893 -0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00000 -0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 -0.00000 -0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 0.00000 0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 0.00000 0.00000 -0.00000 -0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06248 -0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 -0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93420 -0.00000 0.00000 -0.00001 -0.00001 1.93418 D64 -1.23864 -0.00000 0.00000 -0.00001 -0.00001 -1.23865 D65 -2.16755 -0.00000 0.00000 -0.00001 -0.00001 -2.16756 D66 0.94280 -0.00000 0.00000 -0.00001 -0.00001 0.94279 D67 -0.10384 -0.00000 0.00000 -0.00001 -0.00001 -0.10385 D68 3.00652 -0.00000 0.00000 -0.00001 -0.00001 3.00651 D69 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D72 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00131 D89 -3.05956 -0.00000 0.00000 -0.00004 -0.00004 -3.05961 D90 0.08259 -0.00000 0.00000 -0.00004 -0.00004 0.08254 D91 0.08557 -0.00000 0.00000 -0.00005 -0.00005 0.08552 D92 -3.05547 -0.00000 0.00000 -0.00005 -0.00005 -3.05551 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 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3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.359947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717538 2.571031 2 9 0 -3.569024 -1.119709 1.742111 3 9 0 -7.011742 -1.113242 -1.426523 4 8 0 -0.871375 0.273079 -1.265544 5 7 0 -2.120338 2.042578 0.712833 6 7 0 1.547399 -1.021877 0.237512 7 7 0 -1.811958 2.737059 -0.404578 8 7 0 -3.473030 3.764840 0.721332 9 7 0 8.646061 0.961532 -1.665556 10 6 0 -1.558782 -0.215584 -0.141352 11 6 0 -0.888442 -1.567461 0.262992 12 6 0 -1.430080 0.804259 1.015060 13 6 0 -3.037042 -0.461436 -0.474264 14 6 0 -0.806238 -2.524827 -0.929130 15 6 0 0.476071 -1.387610 0.873740 16 6 0 -3.968786 -0.897421 0.469179 17 6 0 -3.518169 -0.259363 -1.770198 18 6 0 2.649626 -0.972636 1.061985 19 6 0 -5.304878 -1.123495 0.181514 20 6 0 -4.850654 -0.472840 -2.110424 21 6 0 -3.111926 2.667134 1.367523 22 6 0 2.402367 -1.318556 2.368223 23 6 0 -5.723341 -0.901792 -1.122342 24 6 0 3.944638 -0.566127 0.496864 25 6 0 -2.653405 3.757821 -0.355634 26 6 0 5.123517 -0.588415 1.258151 27 6 0 4.012552 -0.142385 -0.838932 28 6 0 6.332659 -0.196542 0.707999 29 6 0 5.216856 0.251210 -1.400606 30 6 0 6.386799 0.227258 -0.628480 31 6 0 7.632072 0.631903 -1.200420 32 1 0 -1.531289 -2.011221 1.029335 33 1 0 -0.370858 1.027309 1.166626 34 1 0 -1.849762 0.411542 1.941056 35 1 0 -0.150370 -2.115418 -1.698768 36 1 0 -1.797036 -2.688984 -1.360418 37 1 0 -0.407145 -3.490110 -0.606796 38 1 0 -1.063174 1.229327 -1.327829 39 1 0 -2.812912 0.067740 -2.525793 40 1 0 -5.990691 -1.460204 0.949688 41 1 0 -5.210847 -0.312603 -3.120350 42 1 0 -3.526591 2.297209 2.294941 43 1 0 3.085494 -1.356987 3.204654 44 1 0 -2.666601 4.519264 -1.123453 45 1 0 5.103885 -0.920069 2.290986 46 1 0 3.102769 -0.125678 -1.428320 47 1 0 7.237912 -0.218651 1.305270 48 1 0 5.258039 0.578532 -2.434114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081985 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333965 8.719877 3.128347 4.803032 7 N 5.937850 4.750812 6.550339 2.774375 1.351300 8 N 7.162854 4.990994 6.397769 4.786301 2.189985 9 N 9.353282 12.851150 15.796475 9.550683 11.078842 10 C 3.865285 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678382 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419867 2.918841 14 C 3.914427 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145918 7.837973 3.024902 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481339 17 C 6.259744 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257460 9.977698 4.400754 5.653846 19 C 6.535789 2.334237 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965178 3.832679 6.107904 4.205307 1.342362 22 C 1.712523 6.007418 10.152227 5.143438 5.873023 23 C 7.496824 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636244 11.137371 5.196569 6.605749 25 C 7.079814 5.387874 6.623380 4.018332 2.089938 26 C 4.704442 8.722199 12.439752 6.561244 7.726120 27 C 4.975675 8.068286 11.082549 4.920096 6.692860 28 C 6.079267 9.998248 13.545094 7.484218 8.744532 29 C 6.293516 9.431213 12.304512 6.089768 7.842834 30 C 6.767553 10.322424 13.489059 7.286222 8.801471 31 C 8.192397 11.712865 14.749168 8.511263 10.037930 32 H 2.768475 2.335639 6.072312 3.304540 4.108581 33 H 3.280463 3.894758 7.443636 2.595155 2.073012 34 H 3.418379 2.310881 6.349141 3.355398 2.059616 35 H 4.381667 4.951594 6.939518 2.532282 5.194760 36 H 4.783738 3.902340 5.447981 3.104782 5.175961 37 H 3.818129 4.597135 7.066977 3.848514 5.940294 38 H 5.212525 4.606711 6.393969 0.977280 2.437884 39 H 6.469517 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570669 2.609464 5.841141 5.225439 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871816 3.461611 6.134065 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188424 6.698276 44 H 8.013472 6.389353 7.120198 4.612278 3.131186 45 H 4.435789 8.692553 12.674605 7.055228 7.966005 46 H 4.905847 7.453359 10.162609 3.997415 6.047042 47 H 6.778647 10.853231 14.536700 8.521233 9.645776 48 H 7.116991 9.911706 12.426780 6.247285 8.153966 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953521 2.254588 0.000000 9 N 7.612265 10.682356 12.666022 0.000000 10 C 3.231409 2.975144 4.500260 10.384970 0.000000 11 C 2.496324 4.452800 5.943366 10.050963 1.562185 12 C 3.578371 2.428357 3.609010 10.427802 1.547233 13 C 4.673096 3.425793 4.413722 11.829578 1.535099 14 C 3.026470 5.382757 7.028209 10.101632 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522451 4.315647 4.695320 12.928541 2.577940 17 C 5.502028 3.708722 4.733283 12.225793 2.548383 18 C 1.377346 5.984845 7.748976 6.865692 4.442053 19 C 6.853259 5.239071 5.248132 14.226303 3.868046 20 C 6.837348 4.737830 5.279643 13.580009 3.844457 21 C 6.049383 2.198897 1.323978 12.262092 3.605415 22 C 2.314933 6.472787 7.941879 7.775210 4.817179 23 C 7.397789 5.390301 5.499136 14.499889 4.333218 24 C 2.453921 6.697913 8.592407 5.395663 5.551381 25 C 6.390938 1.323776 1.353399 11.713798 4.126992 26 C 3.744090 7.869197 9.650886 4.833086 6.837450 27 C 2.830056 6.511895 8.586895 4.834392 5.615312 28 C 4.878652 8.728037 10.575644 3.510944 7.937039 29 C 4.215341 7.521685 9.610533 3.512008 6.907451 30 C 5.072482 8.577229 10.561851 2.592093 7.972807 31 C 6.467293 9.708489 11.697509 1.163263 9.290406 32 H 3.329280 4.968003 6.101484 10.939751 2.143730 33 H 2.956709 2.732892 4.161229 9.451476 2.160266 34 H 4.061706 3.303249 3.920118 11.111815 2.194169 35 H 2.797755 5.289834 7.174565 9.319116 2.831703 36 H 4.064218 5.509609 6.985305 11.066962 2.767778 37 H 3.259643 6.386864 7.987357 10.143896 3.502204 38 H 3.785935 1.919980 4.054046 9.718797 1.934198 39 H 5.275929 3.553411 4.964688 11.525924 2.708999 40 H 7.584334 6.075596 5.804468 15.064489 4.730885 41 H 7.579723 5.313031 5.865498 13.991202 4.713961 42 H 6.402712 3.228132 2.152452 12.870237 4.015211 43 H 3.358863 7.332994 8.684136 7.746895 5.836767 44 H 7.093255 2.103200 2.150051 11.871295 4.960904 45 H 4.108006 8.274632 9.898265 5.633974 7.127671 46 H 2.448948 5.779088 7.937145 5.653882 4.836779 47 H 5.845273 9.672640 11.442616 3.493068 8.914850 48 H 4.844352 7.665710 9.815343 3.495149 7.235773 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821706 4.490068 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828233 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908734 2.534391 3.631216 6.127583 5.436772 22 C 3.914509 4.585308 6.196899 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181648 6.530932 24 C 4.941259 5.570825 7.049675 5.332991 3.584387 25 C 5.644150 3.478340 4.238323 6.573629 6.146579 26 C 6.171914 6.704347 8.343387 6.610286 4.731304 27 C 5.221573 5.827149 7.066226 5.376328 4.121957 28 C 7.363542 7.833008 9.447710 7.685373 5.978774 29 C 6.584056 7.093876 8.336235 6.648784 5.507579 30 C 7.546183 8.008605 9.450231 7.707408 6.308817 31 C 8.920647 9.330630 10.749544 9.013524 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149369 5.092273 3.427713 5.616221 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032029 42 H 5.101404 2.874430 3.939324 6.406792 5.623077 43 H 4.948721 5.464038 7.198743 5.796343 3.499026 44 H 6.490940 4.461332 5.036471 7.288205 6.982572 45 H 6.359235 6.877063 8.609974 6.919100 4.862494 46 H 4.568265 5.232744 6.222559 4.613615 3.713691 47 H 8.303209 8.732964 10.430742 8.661371 6.875696 48 H 7.046907 7.528525 8.586671 6.976480 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774557 4.309839 6.821785 4.537016 4.997872 22 C 6.661480 7.300765 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805586 1.470261 9.271659 9.174084 25 C 4.907324 4.345869 7.246309 5.580867 5.079930 26 C 9.131700 9.162855 2.511224 10.497469 10.528283 27 C 8.122992 7.588985 2.482009 9.424350 8.960040 28 C 10.328022 10.157964 3.780524 11.686261 11.536305 29 C 9.444124 8.757737 3.762024 10.728457 10.118441 30 C 10.474155 9.982420 4.273627 11.797285 11.356348 31 C 11.819743 11.200307 5.702438 13.128436 12.564514 32 H 2.737831 3.854100 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624093 5.471833 5.749615 34 H 2.893107 4.123967 4.788862 4.170150 5.118786 35 H 4.556733 3.846052 4.094836 5.575690 4.996018 36 H 3.357622 3.005542 5.346651 4.139235 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577597 38 H 4.024287 2.904977 4.934038 5.079955 4.225498 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706023 4.802238 7.096317 4.396600 5.369689 43 H 7.580032 8.340402 2.220076 8.921448 9.592404 44 H 5.794190 4.896807 7.949803 6.364288 5.537626 45 H 9.253802 9.553511 2.745286 10.622316 10.893359 46 H 7.362268 6.631107 2.669138 8.618337 7.990165 47 H 11.258325 11.187200 4.656185 12.625496 12.564435 48 H 9.784777 8.841079 4.629541 11.014246 10.168374 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075052 8.853523 0.000000 24 C 7.810706 2.539041 9.808381 0.000000 25 C 2.090242 7.664844 5.632437 7.934574 0.000000 26 C 8.856245 3.028204 11.109423 1.403498 9.053981 27 C 7.969945 3.776495 9.769577 1.403040 7.738228 28 C 9.891198 4.411627 12.214527 2.425657 9.875103 29 C 9.103178 4.958789 11.004307 2.426309 8.679246 30 C 10.008137 5.219719 12.172681 2.803571 9.708997 31 C 11.232542 6.624901 13.443414 4.232401 10.783138 32 H 4.949726 4.212607 4.840852 5.688374 6.038140 33 H 3.200444 3.825924 6.132690 4.648777 3.870787 34 H 2.647582 4.610457 5.110173 6.051165 4.137416 35 H 6.406696 4.867429 5.732640 4.897979 6.524119 36 H 6.152934 5.780642 4.320487 6.397096 6.580597 37 H 7.008954 4.632466 5.935244 5.357776 7.592185 38 H 3.678260 5.671198 5.128456 5.624175 3.141223 39 H 4.690860 7.285077 3.373465 7.429854 4.283892 40 H 5.049435 8.513268 2.162547 9.985750 6.330018 41 H 5.781462 9.439142 2.145188 9.847407 5.545495 42 H 1.081154 6.944902 5.170798 8.200673 3.149823 43 H 7.614237 1.080627 9.824748 2.948849 8.471828 44 H 3.135867 8.483300 6.223465 8.496771 1.081442 45 H 9.012234 2.731841 11.352531 2.165179 9.437309 46 H 7.364712 4.040700 8.865450 2.146876 7.026077 47 H 10.744803 5.071702 13.204320 3.408799 10.789304 48 H 9.427143 5.900529 11.158083 3.409678 8.776041 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141428 8.077004 7.520683 8.393763 33 H 5.727747 4.960315 6.829736 6.198028 7.037643 34 H 7.077633 6.511673 8.297120 7.818536 8.630030 35 H 6.236103 4.686373 7.176648 5.873410 7.026253 36 H 7.691771 6.364622 8.751146 7.605329 8.718678 37 H 6.518135 5.549313 7.615854 6.801250 7.744480 38 H 6.947418 5.280493 7.802310 6.356161 7.549525 39 H 8.816783 7.033961 9.704057 8.110295 9.394675 40 H 11.152613 10.246984 12.390328 11.578512 12.591283 41 H 11.227039 9.502890 12.162329 10.583591 11.874605 42 H 9.177478 8.521235 10.292812 9.710357 10.540701 43 H 2.921149 4.322647 4.257229 5.323291 5.301072 44 H 9.614902 8.150031 10.323746 8.968946 10.031469 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355007 3.255475 0.000000 34 H 9.991126 2.608149 1.779345 0.000000 35 H 8.268163 3.059467 4.258618 4.745711 0.000000 36 H 9.998098 2.498180 4.714951 4.529434 1.776222 37 H 9.053861 2.475426 4.853186 4.878072 1.774293 38 H 8.716676 4.034416 2.596616 3.460217 3.486851 39 H 10.543841 4.313186 4.529719 4.582422 3.541084 40 H 13.949178 4.494022 6.149578 4.651187 6.446160 41 H 13.019938 5.800374 6.602955 6.118750 5.556930 42 H 11.811289 4.913813 3.583907 2.548084 6.842504 43 H 6.635641 5.145359 4.667418 5.392692 5.923645 44 H 11.008186 6.969266 4.765359 5.189587 7.119088 45 H 4.581514 6.841630 5.918554 7.088642 6.704788 46 H 4.597874 5.574033 4.486558 6.014055 3.822973 47 H 2.675311 8.954794 7.711357 9.131659 8.198090 48 H 2.675983 8.049675 6.697104 8.348103 6.086788 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160638 4.704101 2.417848 0.000000 40 H 4.942998 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774293 2.499650 4.300041 42 H 6.419901 7.186382 4.509241 5.359044 4.690379 43 H 6.815657 5.592485 6.666623 8.346200 9.352682 44 H 7.264374 8.337995 3.665574 4.669479 7.148533 45 H 8.005280 6.736000 7.466481 9.319485 11.188407 46 H 5.530211 4.930903 4.381919 6.019729 9.493519 47 H 9.738518 8.532605 8.828243 10.760025 13.291495 48 H 7.848794 7.210219 6.450204 8.087617 11.922268 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.484545 7.609230 0.000000 44 H 5.814440 4.166836 9.292439 0.000000 45 H 11.663844 9.210646 2.258227 10.080932 0.000000 46 H 8.486113 7.980067 4.793837 7.413100 4.297530 47 H 13.212363 11.098807 4.705959 11.244817 2.453100 48 H 10.529131 10.123612 6.345226 8.946905 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683751732 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 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 0.000000618 -0.000002901 -0.000002020 2 9 0.000000406 -0.000002030 -0.000000463 3 9 -0.000000276 0.000001371 0.000000278 4 8 -0.000000324 0.000001426 0.000000593 5 7 -0.000000008 -0.000000772 0.000002686 6 7 0.000000082 -0.000000340 -0.000001377 7 7 -0.000000090 0.000000383 0.000003508 8 7 0.000000059 -0.000000855 0.000005038 9 7 -0.000000346 0.000002064 -0.000000559 10 6 0.000000002 0.000000061 0.000000154 11 6 0.000000106 -0.000000314 -0.000001468 12 6 0.000000160 -0.000001166 0.000001265 13 6 -0.000000073 0.000000421 0.000000249 14 6 -0.000000123 0.000001005 -0.000002506 15 6 0.000000127 -0.000000923 -0.000001485 16 6 0.000000161 -0.000000676 -0.000000059 17 6 -0.000000343 0.000001856 0.000000513 18 6 0.000000269 -0.000001085 -0.000001476 19 6 0.000000044 -0.000000360 -0.000000093 20 6 -0.000000414 0.000002185 0.000000539 21 6 0.000000238 -0.000001675 0.000003777 22 6 0.000000527 -0.000002568 -0.000001839 23 6 -0.000000192 0.000001067 0.000000253 24 6 0.000000148 -0.000000484 -0.000001331 25 6 -0.000000139 0.000000148 0.000004721 26 6 0.000000233 -0.000001295 -0.000001610 27 6 -0.000000152 0.000000999 -0.000000790 28 6 0.000000169 -0.000000638 -0.000001441 29 6 -0.000000266 0.000001700 -0.000000699 30 6 -0.000000151 0.000000830 -0.000000880 31 6 -0.000000279 0.000001502 -0.000000777 32 1 0.000000246 -0.000001228 -0.000001832 33 1 0.000000184 -0.000001303 0.000001314 34 1 0.000000377 -0.000002238 0.000000942 35 1 -0.000000286 0.000001852 -0.000002216 36 1 -0.000000210 0.000001429 -0.000002536 37 1 -0.000000020 0.000000634 -0.000003693 38 1 -0.000000239 0.000001422 0.000001655 39 1 -0.000000526 0.000002690 0.000000736 40 1 0.000000227 -0.000001234 -0.000000319 41 1 -0.000000608 0.000003297 0.000000809 42 1 0.000000388 -0.000002678 0.000003366 43 1 0.000000681 -0.000003495 -0.000002023 44 1 -0.000000347 0.000001151 0.000005642 45 1 0.000000480 -0.000002435 -0.000001954 46 1 -0.000000293 0.000001659 -0.000000678 47 1 0.000000268 -0.000001284 -0.000001612 48 1 -0.000000498 0.000002825 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000032 Search for a local minimum. Step number 177 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 177 DE= -8.64D-12 DEPred=-5.36D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.54153552D-12. 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=T Rises=F RFO-DIIS coefs: 0.31787 0.68213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.872755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717538 2.571034 2 9 0 -3.569023 -1.119703 1.742115 3 9 0 -7.011744 -1.113245 -1.426516 4 8 0 -0.871375 0.273073 -1.265547 5 7 0 -2.120335 2.042580 0.712824 6 7 0 1.547398 -1.021878 0.237514 7 7 0 -1.811956 2.737055 -0.404591 8 7 0 -3.473023 3.764845 0.721318 9 7 0 8.646057 0.961545 -1.665551 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888443 -1.567463 0.262995 12 6 0 -1.430079 0.804261 1.015055 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806239 -2.524832 -0.929123 15 6 0 0.476070 -1.387610 0.873743 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518170 -0.259370 -1.770198 18 6 0 2.649625 -0.972637 1.061986 19 6 0 -5.304878 -1.123493 0.181519 20 6 0 -4.850655 -0.472847 -2.110422 21 6 0 -3.111921 2.667141 1.367512 22 6 0 2.402368 -1.318556 2.368225 23 6 0 -5.723342 -0.901796 -1.122338 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653400 3.757819 -0.355650 26 6 0 5.123522 -0.588449 1.258142 27 6 0 4.012544 -0.142349 -0.838919 28 6 0 6.332664 -0.196573 0.707991 29 6 0 5.216848 0.251249 -1.400593 30 6 0 6.386797 0.227264 -0.628477 31 6 0 7.632069 0.631913 -1.200416 32 1 0 -1.531290 -2.011220 1.029340 33 1 0 -0.370856 1.027311 1.166620 34 1 0 -1.849761 0.411548 1.941052 35 1 0 -0.150371 -2.115426 -1.698762 36 1 0 -1.797037 -2.688990 -1.360410 37 1 0 -0.407146 -3.490115 -0.606786 38 1 0 -1.063172 1.229321 -1.327835 39 1 0 -2.812913 0.067730 -2.525794 40 1 0 -5.990691 -1.460200 0.949694 41 1 0 -5.210849 -0.312614 -3.120348 42 1 0 -3.526584 2.297221 2.294932 43 1 0 3.085494 -1.356983 3.204656 44 1 0 -2.666596 4.519258 -1.123473 45 1 0 5.103895 -0.920136 2.290967 46 1 0 3.102757 -0.125616 -1.428299 47 1 0 7.237922 -0.218709 1.305253 48 1 0 5.258025 0.578601 -2.434092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803030 7 N 5.937854 4.750812 6.550339 2.774373 1.351300 8 N 7.162858 4.990997 6.397773 4.786301 2.189984 9 N 9.353282 12.851146 15.796475 9.550681 11.078832 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832682 6.107907 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143440 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636242 11.137371 5.196569 6.605747 25 C 7.079818 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722201 12.439753 6.561251 7.726134 27 C 4.975674 8.068279 11.082546 4.920086 6.692834 28 C 6.079267 9.998249 13.545095 7.484223 8.744542 29 C 6.293515 9.431206 12.304510 6.089759 7.842809 30 C 6.767552 10.322421 13.489059 7.286221 8.801463 31 C 8.192397 11.712861 14.749168 8.511261 10.037921 32 H 2.768476 2.335639 6.072311 3.304540 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939518 2.532281 5.194759 36 H 4.783737 3.902340 5.447982 3.104781 5.175962 37 H 3.818126 4.597135 7.066978 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937097 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461615 6.134068 4.881017 2.132005 43 H 2.447238 6.817472 11.111317 6.188426 6.698277 44 H 8.013476 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692559 12.674608 7.055239 7.966036 46 H 4.905847 7.453347 10.162605 3.997394 6.046997 47 H 6.778647 10.853235 14.536703 8.521242 9.645796 48 H 7.116990 9.911696 12.426776 6.247270 8.153926 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612265 10.682345 12.666007 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578369 2.428357 3.609010 10.427795 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026470 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928539 2.577940 17 C 5.502028 3.708721 4.733285 12.225793 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226301 3.868046 20 C 6.837348 4.737830 5.279645 13.580009 3.844457 21 C 6.049381 2.198897 1.323978 12.262079 3.605416 22 C 2.314933 6.472790 7.941881 7.775209 4.817180 23 C 7.397789 5.390301 5.499140 14.499888 4.333218 24 C 2.453921 6.697911 8.592403 5.395663 5.551380 25 C 6.390936 1.323776 1.353400 11.713783 4.126992 26 C 3.744089 7.869213 9.650903 4.833086 6.837455 27 C 2.830057 6.511867 8.586863 4.834392 5.615303 28 C 4.878652 8.728049 10.575656 3.510944 7.937043 29 C 4.215342 7.521657 9.610500 3.512008 6.907443 30 C 5.072482 8.577221 10.561840 2.592093 7.972805 31 C 6.467294 9.708479 11.697495 1.163263 9.290404 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956706 2.732892 4.161229 9.451468 2.160266 34 H 4.061704 3.303249 3.920119 11.111808 2.194169 35 H 2.797755 5.289832 7.174565 9.319121 2.831702 36 H 4.064219 5.509608 6.985307 11.066966 2.767779 37 H 3.259644 6.386863 7.987358 10.143902 3.502204 38 H 3.785934 1.919979 4.054046 9.718791 1.934198 39 H 5.275930 3.553409 4.964690 11.525924 2.708999 40 H 7.584333 6.075596 5.804472 15.064486 4.730885 41 H 7.579723 5.313030 5.865501 13.991203 4.713961 42 H 6.402710 3.228132 2.152452 12.870224 4.015213 43 H 3.358863 7.332996 8.684137 7.746893 5.836768 44 H 7.093253 2.103200 2.150051 11.871280 4.960903 45 H 4.108003 8.274664 9.898301 5.633974 7.127681 46 H 2.448951 5.779036 7.937091 5.653882 4.836762 47 H 5.845272 9.672662 11.442640 3.493067 8.914857 48 H 4.844354 7.665665 9.815292 3.495149 7.235761 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585310 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570822 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704358 8.343391 6.610278 4.731303 27 C 5.221574 5.827129 7.066220 5.376340 4.121958 28 C 7.363541 7.833015 9.447713 7.685367 5.978774 29 C 6.584058 7.093857 8.336229 6.648796 5.507580 30 C 7.546183 8.008600 9.450230 7.707411 6.308817 31 C 8.920648 9.330624 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939327 6.406794 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359231 6.877086 8.609981 6.919084 4.862491 46 H 4.568269 5.232710 6.222548 4.613639 3.713693 47 H 8.303207 8.732979 10.430748 8.661361 6.875695 48 H 7.046910 7.528497 8.586662 6.976498 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309841 6.821784 4.537020 4.997874 22 C 6.661480 7.300766 1.373701 8.013823 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271658 9.174085 25 C 4.907325 4.345869 7.246308 5.580869 5.079931 26 C 9.131702 9.162859 2.511223 10.497471 10.528286 27 C 8.122986 7.588981 2.482009 9.424345 8.960036 28 C 10.328024 10.157967 3.780524 11.686262 11.536308 29 C 9.444118 8.757732 3.762024 10.728453 10.118438 30 C 10.474152 9.982420 4.273626 11.797283 11.356348 31 C 11.819740 11.200307 5.702437 13.128434 12.564514 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624092 5.471832 5.749615 34 H 2.893107 4.123966 4.788862 4.170149 5.118785 35 H 4.556733 3.846053 4.094836 5.575691 4.996019 36 H 3.357623 3.005542 5.346651 4.139236 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706027 4.802240 7.096315 4.396605 5.369692 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794191 4.896807 7.949802 6.364290 5.537626 45 H 9.253808 9.553517 2.745285 10.622320 10.893363 46 H 7.362258 6.631098 2.669138 8.618329 7.990158 47 H 11.258329 11.187206 4.656185 12.625500 12.564439 48 H 9.784768 8.841072 4.629541 11.014239 10.168369 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810702 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934570 0.000000 26 C 8.856260 3.028204 11.109425 1.403498 9.053999 27 C 7.969917 3.776494 9.769573 1.403040 7.738196 28 C 9.891208 4.411627 12.214529 2.425657 9.875115 29 C 9.103149 4.958787 11.004303 2.426308 8.679213 30 C 10.008127 5.219718 12.172680 2.803571 9.708986 31 C 11.232530 6.624900 13.443413 4.232401 10.783125 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648774 3.870787 34 H 2.647582 4.610459 5.110172 6.051163 4.137416 35 H 6.406697 4.867429 5.732641 4.897980 6.524118 36 H 6.152936 5.780641 4.320488 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357777 7.592185 38 H 3.678260 5.671199 5.128457 5.624174 3.141222 39 H 4.690862 7.285078 3.373465 7.429855 4.283892 40 H 5.049438 8.513267 2.162547 9.985748 6.330020 41 H 5.781464 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944903 5.170801 8.200669 3.149823 43 H 7.614238 1.080627 9.824748 2.948849 8.471829 44 H 3.135867 8.483302 6.223466 8.496767 1.081442 45 H 9.012267 2.731842 11.352535 2.165179 9.437345 46 H 7.364664 4.040699 8.865444 2.146876 7.026022 47 H 10.744824 5.071702 13.204324 3.408799 10.789329 48 H 9.427098 5.900528 11.158078 3.409678 8.775990 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727761 4.960291 6.829745 6.198006 7.037636 34 H 7.077643 6.511656 8.297127 7.818519 8.630024 35 H 6.236096 4.686387 7.176642 5.873423 7.026256 36 H 7.691763 6.364634 8.751140 7.605340 8.718681 37 H 6.518121 5.549332 7.615845 6.801268 7.744484 38 H 6.947427 5.280475 7.802317 6.356144 7.549520 39 H 8.816788 7.033957 9.704061 8.110291 9.394675 40 H 11.152615 10.246979 12.390328 11.578507 12.591281 41 H 11.227042 9.502888 12.162332 10.583589 11.874606 42 H 9.177492 8.521208 10.292821 9.710330 10.540691 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614921 8.149998 10.323759 8.968912 10.031458 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354999 3.255475 0.000000 34 H 9.991120 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776222 37 H 9.053866 2.475427 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313186 4.529720 4.582422 3.541085 40 H 13.949175 4.494021 6.149578 4.651186 6.446160 41 H 13.019939 5.800373 6.602955 6.118749 5.556930 42 H 11.811277 4.913816 3.583906 2.548084 6.842505 43 H 6.635640 5.145359 4.667420 5.392693 5.923645 44 H 11.008173 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918582 7.088664 6.704772 46 H 4.597874 5.574036 4.486517 6.014026 3.823001 47 H 2.675311 8.954792 7.711374 9.131673 8.198080 48 H 2.675983 8.049679 6.697071 8.348078 6.086809 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942999 6.141592 6.058144 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359045 4.690383 43 H 6.815657 5.592484 6.666624 8.346201 9.352681 44 H 7.264374 8.337994 3.665572 4.669478 7.148535 45 H 8.005265 6.735974 7.466499 9.319492 11.188410 46 H 5.530233 4.930939 4.381884 6.019720 9.493511 47 H 9.738508 8.532588 8.828256 10.760031 13.291498 48 H 7.848812 7.210247 6.450176 8.087610 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609230 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663848 9.210678 2.258231 10.080969 0.000000 46 H 8.486108 7.980023 4.793834 7.413043 4.297529 47 H 13.212368 11.098827 4.705960 11.244844 2.453100 48 H 10.529128 10.123571 6.345223 8.946850 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684713860 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2315 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1473 486. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 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 0.000000567 -0.000002852 -0.000001988 2 9 0.000000389 -0.000002049 -0.000000422 3 9 -0.000000266 0.000001369 0.000000279 4 8 -0.000000264 0.000001346 0.000000580 5 7 -0.000000010 -0.000000919 0.000002931 6 7 0.000000062 -0.000000243 -0.000001374 7 7 -0.000000045 0.000000376 0.000003396 8 7 0.000000112 -0.000001027 0.000004997 9 7 -0.000000332 0.000002061 -0.000000586 10 6 -0.000000036 0.000000061 0.000000167 11 6 0.000000076 -0.000000321 -0.000001462 12 6 0.000000202 -0.000001220 0.000001269 13 6 -0.000000100 0.000000425 0.000000188 14 6 -0.000000113 0.000000984 -0.000002544 15 6 0.000000224 -0.000000994 -0.000001497 16 6 0.000000103 -0.000000647 -0.000000136 17 6 -0.000000311 0.000001843 0.000000571 18 6 0.000000171 -0.000001137 -0.000001537 19 6 0.000000114 -0.000000365 -0.000000042 20 6 -0.000000419 0.000002189 0.000000542 21 6 0.000000188 -0.000001524 0.000003654 22 6 0.000000523 -0.000002601 -0.000001790 23 6 -0.000000210 0.000001069 0.000000246 24 6 0.000000150 -0.000000463 -0.000001321 25 6 -0.000000284 0.000000388 0.000004844 26 6 0.000000348 -0.000001269 -0.000001567 27 6 -0.000000140 0.000001031 -0.000000935 28 6 0.000000169 -0.000000587 -0.000001523 29 6 -0.000000149 0.000001665 -0.000000619 30 6 -0.000000068 0.000000865 -0.000000962 31 6 -0.000000492 0.000001433 -0.000000640 32 1 0.000000270 -0.000001203 -0.000001829 33 1 0.000000215 -0.000001314 0.000001314 34 1 0.000000387 -0.000002218 0.000000919 35 1 -0.000000287 0.000001853 -0.000002213 36 1 -0.000000194 0.000001438 -0.000002521 37 1 -0.000000029 0.000000640 -0.000003689 38 1 -0.000000292 0.000001437 0.000001672 39 1 -0.000000513 0.000002703 0.000000736 40 1 0.000000222 -0.000001237 -0.000000324 41 1 -0.000000622 0.000003300 0.000000793 42 1 0.000000429 -0.000002660 0.000003313 43 1 0.000000692 -0.000003496 -0.000002019 44 1 -0.000000328 0.000001137 0.000005639 45 1 0.000000472 -0.000002418 -0.000001938 46 1 -0.000000296 0.000001627 -0.000000668 47 1 0.000000236 -0.000001269 -0.000001602 48 1 -0.000000519 0.000002792 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000030 Search for a local minimum. Step number 178 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 178 DE= -2.27D-11 DEPred=-8.87D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.20196452D-12. 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=T Rises=F RFO-DIIS coefs: 0.47038 0.52962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.211403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717551 2.571028 2 9 0 -3.569021 -1.119703 1.742115 3 9 0 -7.011747 -1.113239 -1.426509 4 8 0 -0.871376 0.273070 -1.265552 5 7 0 -2.120330 2.042578 0.712823 6 7 0 1.547397 -1.021880 0.237512 7 7 0 -1.811952 2.737053 -0.404593 8 7 0 -3.473013 3.764847 0.721322 9 7 0 8.646055 0.961556 -1.665544 10 6 0 -1.558781 -0.215588 -0.141356 11 6 0 -0.888444 -1.567466 0.262991 12 6 0 -1.430075 0.804259 1.015052 13 6 0 -3.037044 -0.461438 -0.474263 14 6 0 -0.806241 -2.524834 -0.929129 15 6 0 0.476069 -1.387615 0.873739 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518173 -0.259369 -1.770197 18 6 0 2.649624 -0.972641 1.061985 19 6 0 -5.304878 -1.123490 0.181523 20 6 0 -4.850660 -0.472844 -2.110418 21 6 0 -3.111911 2.667142 1.367515 22 6 0 2.402366 -1.318566 2.368222 23 6 0 -5.723345 -0.901791 -1.122333 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653394 3.757819 -0.355649 26 6 0 5.123517 -0.588433 1.258148 27 6 0 4.012546 -0.142363 -0.838923 28 6 0 6.332658 -0.196554 0.707998 29 6 0 5.216849 0.251238 -1.400595 30 6 0 6.386795 0.227270 -0.628474 31 6 0 7.632067 0.631921 -1.200411 32 1 0 -1.531292 -2.011223 1.029335 33 1 0 -0.370852 1.027306 1.166615 34 1 0 -1.849756 0.411546 1.941050 35 1 0 -0.150372 -2.115428 -1.698767 36 1 0 -1.797039 -2.688990 -1.360417 37 1 0 -0.407150 -3.490118 -0.606792 38 1 0 -1.063172 1.229318 -1.327839 39 1 0 -2.812917 0.067730 -2.525795 40 1 0 -5.990691 -1.460195 0.949700 41 1 0 -5.210855 -0.312609 -3.120344 42 1 0 -3.526572 2.297224 2.294937 43 1 0 3.085493 -1.356999 3.204653 44 1 0 -2.666591 4.519258 -1.123472 45 1 0 5.103888 -0.920106 2.290977 46 1 0 3.102761 -0.125642 -1.428308 47 1 0 7.237914 -0.218676 1.305266 48 1 0 5.258029 0.578579 -2.434097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333960 8.719878 3.128348 4.803025 7 N 5.937859 4.750811 6.550338 2.774373 1.351300 8 N 7.162861 4.990998 6.397776 4.786302 2.189984 9 N 9.353282 12.851142 15.796477 9.550680 11.078821 10 C 3.865289 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663101 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965185 3.832684 6.107910 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143443 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636237 11.137371 5.196570 6.605740 25 C 7.079823 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722194 12.439752 6.561249 7.726119 27 C 4.975675 8.068277 11.082549 4.920090 6.692836 28 C 6.079267 9.998242 13.545095 7.484221 8.744527 29 C 6.293516 9.431204 12.304513 6.089762 7.842808 30 C 6.767552 10.322416 13.489060 7.286220 8.801454 31 C 8.192397 11.712856 14.749169 8.511260 10.037911 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939524 2.532281 5.194759 36 H 4.783735 3.902344 5.447986 3.104778 5.175962 37 H 3.818123 4.597136 7.066979 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323782 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461618 6.134073 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188429 6.698278 44 H 8.013481 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692550 12.674605 7.055235 7.966015 46 H 4.905847 7.453349 10.162610 3.997403 6.047008 47 H 6.778647 10.853226 14.536701 8.521238 9.645776 48 H 7.116990 9.911696 12.426781 6.247275 8.153930 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612265 10.682336 12.665992 0.000000 10 C 3.231407 2.975143 4.500262 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427786 1.547233 13 C 4.673095 3.425791 4.413726 11.829575 1.535099 14 C 3.026472 5.382755 7.028211 10.101640 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928536 2.577940 17 C 5.502029 3.708720 4.733288 12.225795 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226300 3.868046 20 C 6.837350 4.737828 5.279648 13.580012 3.844457 21 C 6.049376 2.198897 1.323978 12.262065 3.605417 22 C 2.314934 6.472792 7.941879 7.775209 4.817181 23 C 7.397790 5.390299 5.499142 14.499889 4.333218 24 C 2.453921 6.697906 8.592394 5.395663 5.551379 25 C 6.390932 1.323776 1.353399 11.713772 4.126992 26 C 3.744090 7.869199 9.650883 4.833085 6.837451 27 C 2.830057 6.511870 8.586864 4.834392 5.615305 28 C 4.878652 8.728035 10.575635 3.510943 7.937039 29 C 4.215342 7.521658 9.610498 3.512008 6.907444 30 C 5.072482 8.577213 10.561828 2.592093 7.972803 31 C 6.467294 9.708470 11.697481 1.163263 9.290401 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451458 2.160266 34 H 4.061699 3.303249 3.920119 11.111799 2.194169 35 H 2.797757 5.289831 7.174567 9.319123 2.831703 36 H 4.064220 5.509606 6.985308 11.066968 2.767778 37 H 3.259647 6.386862 7.987359 10.143908 3.502204 38 H 3.785933 1.919979 4.054047 9.718788 1.934198 39 H 5.275932 3.553409 4.964692 11.525927 2.708999 40 H 7.584332 6.075595 5.804475 15.064484 4.730885 41 H 7.579725 5.313029 5.865504 13.991207 4.713961 42 H 6.402703 3.228132 2.152452 12.870208 4.015214 43 H 3.358863 7.333000 8.684137 7.746893 5.836769 44 H 7.093249 2.103200 2.150051 11.871269 4.960903 45 H 4.108005 8.274646 9.898274 5.633974 7.127675 46 H 2.448950 5.779050 7.937103 5.653882 4.836767 47 H 5.845273 9.672643 11.442613 3.493067 8.914851 48 H 4.844353 7.665672 9.815297 3.495149 7.235763 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450114 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570816 7.049674 5.332994 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704346 8.343388 6.610284 4.731304 27 C 5.221574 5.827129 7.066222 5.376338 4.121958 28 C 7.363542 7.833003 9.447710 7.685373 5.978774 29 C 6.584057 7.093855 8.336231 6.648795 5.507580 30 C 7.546184 8.008592 9.450229 7.707414 6.308817 31 C 8.920648 9.330616 10.749541 9.013531 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623075 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359233 6.877070 8.609976 6.919094 4.862493 46 H 4.568267 5.232717 6.222553 4.613632 3.713692 47 H 8.303208 8.732964 10.430743 8.661369 6.875695 48 H 7.046909 7.528499 8.586665 6.976494 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309843 6.821778 4.537022 4.997877 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246305 5.580869 5.079931 26 C 9.131698 9.162858 2.511223 10.497468 10.528285 27 C 8.122986 7.588985 2.482009 9.424347 8.960041 28 C 10.328020 10.157967 3.780524 11.686259 11.536308 29 C 9.444119 8.757736 3.762024 10.728454 10.118442 30 C 10.474150 9.982422 4.273626 11.797282 11.356351 31 C 11.819738 11.200308 5.702437 13.128433 12.564516 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749615 34 H 2.893106 4.123966 4.788856 4.170149 5.118785 35 H 4.556736 3.846056 4.094837 5.575695 4.996023 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633543 4.297252 5.496372 5.577599 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096308 4.396609 5.369696 43 H 7.580030 8.340403 2.220076 8.921444 9.592404 44 H 5.794191 4.896807 7.949800 6.364289 5.537626 45 H 9.253802 9.553515 2.745286 10.622315 10.893362 46 H 7.362261 6.631104 2.669138 8.618333 7.990164 47 H 11.258323 11.187204 4.656185 12.625495 12.564438 48 H 9.784770 8.841077 4.629541 11.014242 10.168375 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810693 2.539041 9.808381 0.000000 25 C 2.090242 7.664847 5.632439 7.934564 0.000000 26 C 8.856241 3.028204 11.109424 1.403498 9.053982 27 C 7.969917 3.776494 9.769576 1.403040 7.738199 28 C 9.891189 4.411627 12.214528 2.425657 9.875098 29 C 9.103146 4.958788 11.004306 2.426308 8.679214 30 C 10.008115 5.219719 12.172681 2.803571 9.708977 31 C 11.232517 6.624900 13.443414 4.232401 10.783115 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648766 3.870787 34 H 2.647583 4.610456 5.110172 6.051156 4.137416 35 H 6.406698 4.867428 5.732646 4.897981 6.524118 36 H 6.152939 5.780641 4.320491 6.397099 6.580596 37 H 7.008956 4.632464 5.935246 5.357781 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285081 3.373465 7.429857 4.283893 40 H 5.049441 8.513264 2.162547 9.985746 6.330020 41 H 5.781467 9.439144 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170806 8.200658 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483304 6.223466 8.496762 1.081442 45 H 9.012241 2.731841 11.352532 2.165179 9.437322 46 H 7.364674 4.040700 8.865449 2.146876 7.026037 47 H 10.744799 5.071702 13.204322 3.408799 10.789306 48 H 9.427102 5.900528 11.158082 3.409678 8.775997 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809050 6.141430 8.077004 7.520684 8.393764 33 H 5.727746 4.960290 6.829730 6.198004 7.037626 34 H 7.077630 6.511654 8.297114 7.818516 8.630016 35 H 6.236101 4.686384 7.176648 5.873421 7.026258 36 H 7.691769 6.364632 8.751146 7.605339 8.718683 37 H 6.518133 5.549330 7.615856 6.801267 7.744490 38 H 6.947422 5.280479 7.802311 6.356147 7.549518 39 H 8.816789 7.033962 9.704062 8.110296 9.394678 40 H 11.152610 10.246980 12.390324 11.578508 12.591279 41 H 11.227044 9.502893 12.162334 10.583594 11.874610 42 H 9.177472 8.521207 10.292800 9.710326 10.540678 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614905 8.150003 10.323742 8.968914 10.031449 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255477 0.000000 34 H 9.991111 2.608151 1.779345 0.000000 35 H 8.268170 3.059467 4.258615 4.745711 0.000000 36 H 9.998104 2.498180 4.714950 4.529435 1.776222 37 H 9.053872 2.475426 4.853185 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313184 4.529720 4.582422 3.541088 40 H 13.949173 4.494020 6.149578 4.651186 6.446164 41 H 13.019943 5.800371 6.602955 6.118749 5.556935 42 H 11.811262 4.913818 3.583905 2.548084 6.842507 43 H 6.635640 5.145359 4.667422 5.392691 5.923644 44 H 11.008163 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841629 5.918562 7.088646 6.704781 46 H 4.597874 5.574035 4.486524 6.014031 3.822992 47 H 2.675311 8.954794 7.711356 9.131656 8.198088 48 H 2.675982 8.049678 6.697073 8.348079 6.086804 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690388 43 H 6.815657 5.592483 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005274 6.735990 7.466491 9.319491 11.188404 46 H 5.530226 4.930929 4.381896 6.019728 9.493514 47 H 9.738516 8.532602 8.828248 10.760031 13.291492 48 H 7.848807 7.210242 6.450182 8.087617 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814441 4.166836 9.292445 0.000000 45 H 11.663848 9.210650 2.258229 10.080947 0.000000 46 H 8.486115 7.980031 4.793835 7.413059 4.297529 47 H 13.212369 11.098800 4.705959 11.244821 2.453100 48 H 10.529135 10.123572 6.345224 8.946859 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685509745 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2096. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3536 231. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 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 0.000000573 -0.000002849 -0.000001950 2 9 0.000000381 -0.000002056 -0.000000404 3 9 -0.000000239 0.000001376 0.000000280 4 8 -0.000000281 0.000001364 0.000000580 5 7 0.000000141 -0.000000823 0.000002703 6 7 0.000000092 -0.000000248 -0.000001353 7 7 -0.000000234 0.000000379 0.000003575 8 7 -0.000000024 -0.000000841 0.000004978 9 7 -0.000000360 0.000002047 -0.000000588 10 6 -0.000000001 0.000000119 0.000000183 11 6 0.000000123 -0.000000353 -0.000001471 12 6 0.000000179 -0.000001170 0.000001288 13 6 -0.000000056 0.000000421 0.000000199 14 6 -0.000000120 0.000000998 -0.000002536 15 6 0.000000186 -0.000000979 -0.000001527 16 6 0.000000119 -0.000000645 -0.000000099 17 6 -0.000000365 0.000001848 0.000000497 18 6 0.000000292 -0.000001126 -0.000001495 19 6 0.000000032 -0.000000368 -0.000000110 20 6 -0.000000409 0.000002184 0.000000563 21 6 0.000000232 -0.000001703 0.000003695 22 6 0.000000502 -0.000002578 -0.000001876 23 6 -0.000000199 0.000001062 0.000000262 24 6 0.000000097 -0.000000468 -0.000001336 25 6 -0.000000055 0.000000230 0.000004752 26 6 0.000000233 -0.000001287 -0.000001595 27 6 -0.000000178 0.000000997 -0.000000822 28 6 0.000000151 -0.000000649 -0.000001373 29 6 -0.000000325 0.000001669 -0.000000689 30 6 -0.000000131 0.000000840 -0.000000936 31 6 -0.000000201 0.000001535 -0.000000744 32 1 0.000000263 -0.000001216 -0.000001818 33 1 0.000000204 -0.000001339 0.000001312 34 1 0.000000384 -0.000002225 0.000000924 35 1 -0.000000286 0.000001854 -0.000002216 36 1 -0.000000206 0.000001435 -0.000002524 37 1 -0.000000024 0.000000632 -0.000003691 38 1 -0.000000297 0.000001407 0.000001676 39 1 -0.000000507 0.000002705 0.000000741 40 1 0.000000239 -0.000001236 -0.000000312 41 1 -0.000000614 0.000003297 0.000000808 42 1 0.000000385 -0.000002666 0.000003383 43 1 0.000000674 -0.000003498 -0.000002036 44 1 -0.000000359 0.000001169 0.000005650 45 1 0.000000494 -0.000002437 -0.000001955 46 1 -0.000000283 0.000001651 -0.000000666 47 1 0.000000280 -0.000001287 -0.000001605 48 1 -0.000000501 0.000002826 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000016 Search for a local minimum. Step number 179 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 179 DE= 7.28D-12 DEPred=-4.21D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.49676259D-13. 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=T Rises=F RFO-DIIS coefs: 0.64870 0.35130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 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2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 -0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 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-3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.931964D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717542 2.571031 2 9 0 -3.569023 -1.119704 1.742114 3 9 0 -7.011744 -1.113243 -1.426515 4 8 0 -0.871375 0.273073 -1.265548 5 7 0 -2.120334 2.042579 0.712825 6 7 0 1.547398 -1.021879 0.237513 7 7 0 -1.811955 2.737055 -0.404589 8 7 0 -3.473021 3.764845 0.721322 9 7 0 8.646057 0.961545 -1.665550 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888443 -1.567463 0.262993 12 6 0 -1.430078 0.804260 1.015055 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806239 -2.524832 -0.929126 15 6 0 0.476070 -1.387611 0.873741 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518171 -0.259368 -1.770198 18 6 0 2.649625 -0.972638 1.061986 19 6 0 -5.304878 -1.123493 0.181519 20 6 0 -4.850656 -0.472845 -2.110421 21 6 0 -3.111919 2.667140 1.367515 22 6 0 2.402367 -1.318559 2.368224 23 6 0 -5.723343 -0.901794 -1.122337 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653399 3.757820 -0.355647 26 6 0 5.123519 -0.588437 1.258146 27 6 0 4.012546 -0.142360 -0.838923 28 6 0 6.332661 -0.196561 0.707994 29 6 0 5.216850 0.251238 -1.400596 30 6 0 6.386797 0.227265 -0.628477 31 6 0 7.632069 0.631913 -1.200415 32 1 0 -1.531290 -2.011221 1.029337 33 1 0 -0.370855 1.027309 1.166620 34 1 0 -1.849760 0.411546 1.941052 35 1 0 -0.150371 -2.115425 -1.698765 36 1 0 -1.797037 -2.688989 -1.360414 37 1 0 -0.407147 -3.490115 -0.606790 38 1 0 -1.063172 1.229321 -1.327835 39 1 0 -2.812914 0.067732 -2.525794 40 1 0 -5.990691 -1.460200 0.949695 41 1 0 -5.210850 -0.312610 -3.120347 42 1 0 -3.526582 2.297220 2.294935 43 1 0 3.085494 -1.356988 3.204655 44 1 0 -2.666595 4.519259 -1.123469 45 1 0 5.103891 -0.920114 2.290974 46 1 0 3.102761 -0.125636 -1.428306 47 1 0 7.237918 -0.218687 1.305260 48 1 0 5.258029 0.578581 -2.434098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128348 4.803029 7 N 5.937855 4.750812 6.550339 2.774373 1.351300 8 N 7.162858 4.990997 6.397773 4.786301 2.189984 9 N 9.353282 12.851146 15.796475 9.550681 11.078831 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257458 9.977698 4.400756 5.653844 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143440 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636241 11.137371 5.196570 6.605745 25 C 7.079819 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722199 12.439753 6.561249 7.726127 27 C 4.975674 8.068280 11.082548 4.920090 6.692840 28 C 6.079267 9.998247 13.545095 7.484221 8.744536 29 C 6.293516 9.431207 12.304511 6.089762 7.842814 30 C 6.767552 10.322420 13.489060 7.286221 8.801462 31 C 8.192397 11.712860 14.749168 8.511261 10.037920 32 H 2.768475 2.335639 6.072311 3.304540 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939520 2.532281 5.194759 36 H 4.783737 3.902341 5.447983 3.104780 5.175962 37 H 3.818125 4.597135 7.066978 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461615 6.134069 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188427 6.698277 44 H 8.013477 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692555 12.674606 7.055236 7.966024 46 H 4.905847 7.453350 10.162607 3.997401 6.047009 47 H 6.778647 10.853231 14.536702 8.521239 9.645786 48 H 7.116990 9.911698 12.426779 6.247275 8.153935 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682344 12.666006 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578368 2.428357 3.609010 10.427794 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026471 5.382756 7.028210 10.101636 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928538 2.577940 17 C 5.502028 3.708721 4.733286 12.225794 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226301 3.868046 20 C 6.837349 4.737829 5.279646 13.580010 3.844457 21 C 6.049380 2.198897 1.323978 12.262078 3.605417 22 C 2.314933 6.472790 7.941880 7.775209 4.817180 23 C 7.397789 5.390300 5.499140 14.499889 4.333218 24 C 2.453921 6.697910 8.592401 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713783 4.126992 26 C 3.744089 7.869205 9.650894 4.833085 6.837453 27 C 2.830057 6.511873 8.586870 4.834392 5.615306 28 C 4.878652 8.728042 10.575647 3.510943 7.937041 29 C 4.215342 7.521663 9.610506 3.512008 6.907445 30 C 5.072482 8.577220 10.561838 2.592093 7.972805 31 C 6.467293 9.708478 11.697493 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161228 9.451467 2.160266 34 H 4.061703 3.303249 3.920119 11.111807 2.194169 35 H 2.797756 5.289831 7.174566 9.319120 2.831703 36 H 4.064219 5.509608 6.985307 11.066966 2.767778 37 H 3.259644 6.386863 7.987359 10.143902 3.502204 38 H 3.785934 1.919979 4.054046 9.718791 1.934199 39 H 5.275931 3.553409 4.964690 11.525925 2.708999 40 H 7.584333 6.075596 5.804473 15.064486 4.730885 41 H 7.579724 5.313030 5.865501 13.991204 4.713961 42 H 6.402708 3.228132 2.152452 12.870222 4.015213 43 H 3.358863 7.332997 8.684137 7.746894 5.836768 44 H 7.093252 2.103200 2.150051 11.871280 4.960903 45 H 4.108004 8.274652 9.898286 5.633974 7.127677 46 H 2.448950 5.779051 7.937105 5.653882 4.836767 47 H 5.845273 9.672652 11.442627 3.493067 8.914854 48 H 4.844353 7.665676 9.815304 3.495149 7.235764 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173819 21 C 4.908735 2.534391 3.631219 6.127584 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704352 8.343389 6.610281 4.731304 27 C 5.221574 5.827133 7.066222 5.376337 4.121958 28 C 7.363542 7.833010 9.447711 7.685370 5.978774 29 C 6.584057 7.093860 8.336231 6.648793 5.507580 30 C 7.546183 8.008599 9.450230 7.707411 6.308817 31 C 8.920647 9.330623 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359232 6.877077 8.609978 6.919090 4.862492 46 H 4.568268 5.232719 6.222552 4.613632 3.713692 47 H 8.303208 8.732972 10.430745 8.661365 6.875695 48 H 7.046909 7.528503 8.586664 6.976493 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309841 6.821783 4.537020 4.997875 22 C 6.661480 7.300766 1.373701 8.013823 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345869 7.246308 5.580869 5.079930 26 C 9.131700 9.162858 2.511223 10.497470 10.528285 27 C 8.122987 7.588983 2.482009 9.424347 8.960038 28 C 10.328023 10.157966 3.780524 11.686261 11.536308 29 C 9.444120 8.757735 3.762024 10.728454 10.118440 30 C 10.474152 9.982421 4.273626 11.797283 11.356349 31 C 11.819740 11.200307 5.702437 13.128434 12.564515 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624091 5.471832 5.749615 34 H 2.893107 4.123966 4.788860 4.170149 5.118785 35 H 4.556734 3.846054 4.094836 5.575692 4.996020 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297250 5.496371 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706027 4.802240 7.096314 4.396605 5.369692 43 H 7.580031 8.340402 2.220076 8.921446 9.592404 44 H 5.794191 4.896807 7.949801 6.364290 5.537626 45 H 9.253805 9.553515 2.745286 10.622318 10.893362 46 H 7.362261 6.631102 2.669138 8.618332 7.990161 47 H 11.258326 11.187204 4.656185 12.625498 12.564438 48 H 9.784770 8.841075 4.629541 11.014241 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810700 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632438 7.934569 0.000000 26 C 8.856252 3.028204 11.109424 1.403498 9.053990 27 C 7.969923 3.776494 9.769575 1.403040 7.738203 28 C 9.891201 4.411627 12.214528 2.425657 9.875107 29 C 9.103154 4.958788 11.004305 2.426308 8.679220 30 C 10.008126 5.219719 12.172680 2.803571 9.708985 31 C 11.232528 6.624900 13.443414 4.232401 10.783125 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825926 6.132690 4.648773 3.870787 34 H 2.647582 4.610458 5.110172 6.051162 4.137416 35 H 6.406697 4.867429 5.732642 4.897980 6.524118 36 H 6.152936 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632465 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141222 39 H 4.690862 7.285079 3.373465 7.429856 4.283892 40 H 5.049439 8.513267 2.162547 9.985748 6.330020 41 H 5.781464 9.439143 2.145188 9.847408 5.545495 42 H 1.081154 6.944902 5.170802 8.200667 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483302 6.223466 8.496766 1.081442 45 H 9.012253 2.731841 11.352534 2.165179 9.437331 46 H 7.364676 4.040700 8.865446 2.146876 7.026037 47 H 10.744813 5.071702 13.204323 3.408799 10.789317 48 H 9.427108 5.900528 11.158080 3.409678 8.776002 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520684 8.393763 33 H 5.727754 4.960296 6.829739 6.198010 7.037635 34 H 7.077637 6.511659 8.297122 7.818522 8.630023 35 H 6.236099 4.686384 7.176645 5.873420 7.026256 36 H 7.691766 6.364631 8.751143 7.605338 8.718681 37 H 6.518127 5.549327 7.615850 6.801264 7.744485 38 H 6.947424 5.280480 7.802314 6.356148 7.549520 39 H 8.816787 7.033959 9.704060 8.110293 9.394676 40 H 11.152613 10.246980 12.390327 11.578508 12.591281 41 H 11.227042 9.502890 12.162332 10.583591 11.874607 42 H 9.177484 8.521213 10.292813 9.710334 10.540689 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614912 8.150006 10.323751 8.968919 10.031457 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354998 3.255476 0.000000 34 H 9.991119 2.608151 1.779345 0.000000 35 H 8.268167 3.059467 4.258617 4.745711 0.000000 36 H 9.998101 2.498180 4.714951 4.529434 1.776222 37 H 9.053866 2.475426 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541086 40 H 13.949175 4.494021 6.149578 4.651186 6.446161 41 H 13.019940 5.800373 6.602955 6.118749 5.556932 42 H 11.811275 4.913816 3.583906 2.548084 6.842505 43 H 6.635640 5.145359 4.667420 5.392692 5.923645 44 H 11.008172 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918570 7.088654 6.704778 46 H 4.597874 5.574035 4.486528 6.014033 3.822993 47 H 2.675311 8.954793 7.711365 9.131665 8.198084 48 H 2.675982 8.049678 6.697079 8.348083 6.086803 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943001 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419905 7.186384 4.509241 5.359045 4.690384 43 H 6.815657 5.592484 6.666625 8.346202 9.352680 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005271 6.735984 7.466493 9.319490 11.188408 46 H 5.530226 4.930928 4.381895 6.019724 9.493514 47 H 9.738512 8.532595 8.828251 10.760030 13.291496 48 H 7.848806 7.210239 6.450183 8.087614 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663848 9.210663 2.258230 10.080955 0.000000 46 H 8.486111 7.980034 4.793835 7.413059 4.297529 47 H 13.212367 11.098815 4.705960 11.244832 2.453100 48 H 10.529130 10.123580 6.345224 8.946863 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684722117 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2465 948. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 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 0.000000594 -0.000002848 -0.000002014 2 9 0.000000402 -0.000002053 -0.000000395 3 9 -0.000000222 0.000001379 0.000000292 4 8 -0.000000286 0.000001397 0.000000570 5 7 0.000000170 -0.000000733 0.000002519 6 7 0.000000112 -0.000000215 -0.000001397 7 7 -0.000000324 0.000000347 0.000003715 8 7 -0.000000141 -0.000000688 0.000005024 9 7 -0.000000313 0.000002074 -0.000000592 10 6 0.000000006 0.000000125 0.000000215 11 6 0.000000105 -0.000000324 -0.000001473 12 6 0.000000136 -0.000001111 0.000001317 13 6 -0.000000048 0.000000414 0.000000170 14 6 -0.000000114 0.000000977 -0.000002540 15 6 0.000000111 -0.000001029 -0.000001448 16 6 0.000000089 -0.000000661 -0.000000103 17 6 -0.000000368 0.000001845 0.000000498 18 6 0.000000323 -0.000001134 -0.000001430 19 6 0.000000044 -0.000000364 -0.000000098 20 6 -0.000000422 0.000002177 0.000000579 21 6 0.000000349 -0.000001883 0.000003792 22 6 0.000000504 -0.000002586 -0.000001878 23 6 -0.000000212 0.000001074 0.000000227 24 6 0.000000111 -0.000000470 -0.000001342 25 6 0.000000104 0.000000100 0.000004620 26 6 0.000000242 -0.000001284 -0.000001597 27 6 -0.000000157 0.000001002 -0.000000841 28 6 0.000000155 -0.000000634 -0.000001400 29 6 -0.000000288 0.000001667 -0.000000674 30 6 -0.000000079 0.000000863 -0.000000952 31 6 -0.000000360 0.000001473 -0.000000702 32 1 0.000000261 -0.000001207 -0.000001825 33 1 0.000000176 -0.000001345 0.000001310 34 1 0.000000395 -0.000002233 0.000000920 35 1 -0.000000282 0.000001857 -0.000002220 36 1 -0.000000203 0.000001437 -0.000002523 37 1 -0.000000028 0.000000635 -0.000003688 38 1 -0.000000277 0.000001390 0.000001670 39 1 -0.000000512 0.000002694 0.000000747 40 1 0.000000234 -0.000001234 -0.000000312 41 1 -0.000000613 0.000003297 0.000000806 42 1 0.000000364 -0.000002650 0.000003404 43 1 0.000000673 -0.000003497 -0.000002045 44 1 -0.000000380 0.000001196 0.000005641 45 1 0.000000490 -0.000002425 -0.000001952 46 1 -0.000000278 0.000001642 -0.000000672 47 1 0.000000265 -0.000001275 -0.000001601 48 1 -0.000000506 0.000002816 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000031 Search for a local minimum. Step number 180 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 180 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.57248753D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630634D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001954 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 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-0.00000 -0.00000 2.10625 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 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0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.666586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749363 -1.717577 2.571019 2 9 0 -3.569017 -1.119699 1.742118 3 9 0 -7.011755 -1.113226 -1.426494 4 8 0 -0.871378 0.273061 -1.265560 5 7 0 -2.120318 2.042576 0.712817 6 7 0 1.547394 -1.021883 0.237510 7 7 0 -1.811944 2.737047 -0.404602 8 7 0 -3.472991 3.764853 0.721322 9 7 0 8.646047 0.961584 -1.665531 10 6 0 -1.558781 -0.215593 -0.141361 11 6 0 -0.888447 -1.567473 0.262985 12 6 0 -1.430067 0.804254 1.015045 13 6 0 -3.037045 -0.461439 -0.474263 14 6 0 -0.806245 -2.524841 -0.929136 15 6 0 0.476066 -1.387626 0.873734 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518179 -0.259369 -1.770195 18 6 0 2.649621 -0.972650 1.061983 19 6 0 -5.304880 -1.123482 0.181532 20 6 0 -4.850667 -0.472841 -2.110412 21 6 0 -3.111891 2.667147 1.367516 22 6 0 2.402364 -1.318588 2.368216 23 6 0 -5.723350 -0.901783 -1.122322 24 6 0 3.944632 -0.566129 0.496868 25 6 0 -2.653379 3.757818 -0.355654 26 6 0 5.123509 -0.588414 1.258156 27 6 0 4.012545 -0.142374 -0.838925 28 6 0 6.332650 -0.196528 0.708009 29 6 0 5.216847 0.251234 -1.400594 30 6 0 6.386789 0.227283 -0.628467 31 6 0 7.632060 0.631942 -1.200401 32 1 0 -1.531295 -2.011229 1.029328 33 1 0 -0.370842 1.027297 1.166605 34 1 0 -1.849746 0.411543 1.941045 35 1 0 -0.150373 -2.115436 -1.698773 36 1 0 -1.797043 -2.688992 -1.360426 37 1 0 -0.407159 -3.490126 -0.606799 38 1 0 -1.063172 1.229310 -1.327848 39 1 0 -2.812924 0.067725 -2.525796 40 1 0 -5.990691 -1.460184 0.949712 41 1 0 -5.210865 -0.312606 -3.120336 42 1 0 -3.526548 2.297233 2.294941 43 1 0 3.085491 -1.357030 3.204646 44 1 0 -2.666577 4.519256 -1.123479 45 1 0 5.103878 -0.920077 2.290988 46 1 0 3.102763 -0.125668 -1.428314 47 1 0 7.237902 -0.218636 1.305282 48 1 0 5.258029 0.578566 -2.434099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437673 0.000000 3 F 8.751017 4.678951 0.000000 4 O 4.616144 4.273542 6.296977 0.000000 5 N 5.082001 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333955 8.719878 3.128348 4.803014 7 N 5.937869 4.750811 6.550336 2.774372 1.351299 8 N 7.162869 4.991001 6.397782 4.786303 2.189985 9 N 9.353282 12.851132 15.796478 9.550676 11.078795 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834074 3.094155 6.368326 2.392552 3.840874 12 C 3.678397 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918842 14 C 3.914419 4.091812 6.383444 2.818808 5.028329 15 C 1.750525 4.145911 7.837972 3.024908 4.305043 16 C 5.229846 1.352618 3.591635 3.738087 3.481341 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257448 9.977698 4.400759 5.653832 19 C 6.535783 2.334238 2.345053 4.868300 4.521905 20 C 7.404424 4.111331 2.355449 4.135805 4.663984 21 C 5.965191 3.832687 6.107916 4.205310 1.342362 22 C 1.712523 6.007407 10.152223 5.143449 5.873025 23 C 7.496820 3.590774 1.340602 4.994238 5.001883 24 C 3.979659 7.636230 11.137371 5.196570 6.605724 25 C 7.079832 5.387876 6.623383 4.018331 2.089938 26 C 4.704442 8.722184 12.439751 6.561246 7.726094 27 C 4.975675 8.068272 11.082552 4.920092 6.692826 28 C 6.079267 9.998231 13.545094 7.484217 8.744500 29 C 6.293516 9.431198 12.304516 6.089762 7.842793 30 C 6.767552 10.322407 13.489061 7.286218 8.801432 31 C 8.192397 11.712847 14.749170 8.511257 10.037886 32 H 2.768473 2.335638 6.072306 3.304540 4.108584 33 H 3.280484 3.894757 7.443636 2.595156 2.073012 34 H 3.418390 2.310880 6.349139 3.355398 2.059616 35 H 4.381660 4.951600 6.939533 2.532280 5.194759 36 H 4.783732 3.902352 5.447992 3.104773 5.175962 37 H 3.818115 4.597138 7.066982 3.848511 5.940294 38 H 5.212542 4.606712 6.393969 0.977280 2.437883 39 H 6.469523 4.494079 4.498143 2.323781 3.855951 40 H 6.937090 2.570670 2.609464 5.841141 5.225441 41 H 8.360011 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461624 6.134082 4.881021 2.132005 43 H 2.447238 6.817462 11.111312 6.188437 6.698282 44 H 8.013491 6.389355 7.120199 4.612276 3.131186 45 H 4.435789 8.692538 12.674602 7.055232 7.965987 46 H 4.905847 7.453347 10.162615 3.997408 6.047008 47 H 6.778647 10.853213 14.536698 8.521233 9.645744 48 H 7.116990 9.911691 12.426786 6.247275 8.153920 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953501 2.254588 0.000000 9 N 7.612265 10.682312 12.665957 0.000000 10 C 3.231404 2.975142 4.500263 10.384958 0.000000 11 C 2.496325 4.452798 5.943369 10.050964 1.562185 12 C 3.578354 2.428357 3.609010 10.427767 1.547233 13 C 4.673093 3.425790 4.413730 11.829571 1.535099 14 C 3.026477 5.382753 7.028213 10.101647 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522446 4.315645 4.695330 12.928531 2.577940 17 C 5.502030 3.708719 4.733293 12.225795 2.548384 18 C 1.377346 5.984837 7.748958 6.865691 4.442051 19 C 6.853256 5.239068 5.248143 14.226296 3.868046 20 C 6.837351 4.737827 5.279655 13.580014 3.844457 21 C 6.049363 2.198897 1.323978 12.262032 3.605419 22 C 2.314933 6.472796 7.941878 7.775209 4.817182 23 C 7.397790 5.390298 5.499148 14.499889 4.333219 24 C 2.453921 6.697894 8.592375 5.395663 5.551375 25 C 6.390922 1.323776 1.353400 11.713741 4.126992 26 C 3.744090 7.869178 9.650851 4.833085 6.837444 27 C 2.830056 6.511864 8.586852 4.834392 5.615303 28 C 4.878653 8.728011 10.575599 3.510943 7.937031 29 C 4.215341 7.521647 9.610480 3.512008 6.907440 30 C 5.072482 8.577193 10.561798 2.592093 7.972797 31 C 6.467293 9.708448 11.697448 1.163263 9.290394 32 H 3.329281 4.968002 6.101489 10.939752 2.143730 33 H 2.956686 2.732894 4.161227 9.451434 2.160266 34 H 4.061688 3.303249 3.920119 11.111778 2.194168 35 H 2.797760 5.289829 7.174569 9.319129 2.831704 36 H 4.064223 5.509602 6.985312 11.066974 2.767777 37 H 3.259656 6.386860 7.987362 10.143923 3.502204 38 H 3.785931 1.919977 4.054047 9.718778 1.934198 39 H 5.275934 3.553407 4.964697 11.525930 2.708999 40 H 7.584330 6.075594 5.804480 15.064480 4.730885 41 H 7.579728 5.313027 5.865511 13.991212 4.713961 42 H 6.402690 3.228132 2.152452 12.870173 4.015217 43 H 3.358863 7.333008 8.684139 7.746895 5.836772 44 H 7.093241 2.103200 2.150051 11.871239 4.960903 45 H 4.108006 8.274621 9.898237 5.633973 7.127667 46 H 2.448948 5.779054 7.937104 5.653882 4.836768 47 H 5.845274 9.672615 11.442570 3.493067 8.914842 48 H 4.844352 7.665665 9.815285 3.495149 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821712 4.490064 17 C 3.572176 3.639928 1.397055 3.632399 4.921110 18 C 3.675613 4.450106 5.912660 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840981 5.828229 20 C 4.746622 4.806242 2.442609 4.686519 6.173819 21 C 4.908737 2.534391 3.631226 6.127589 5.436768 22 C 3.914509 4.585309 6.196900 4.756338 2.439030 23 C 5.073314 5.090303 2.798235 5.181656 6.530931 24 C 4.941259 5.570803 7.049671 5.332999 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171915 6.704326 8.343383 6.610294 4.731305 27 C 5.221573 5.827120 7.066222 5.376339 4.121957 28 C 7.363543 7.832982 9.447705 7.685383 5.978775 29 C 6.584057 7.093843 8.336230 6.648797 5.507579 30 C 7.546184 8.008574 9.450225 7.707421 6.308817 31 C 8.920648 9.330596 10.749537 9.013537 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767036 1.089875 2.829397 4.236648 3.128189 35 H 2.166450 4.186528 3.545138 1.090927 2.745892 36 H 2.172283 4.240319 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783996 3.750276 39 H 3.762284 3.871993 2.130501 3.646571 4.948971 40 H 5.149369 5.092272 3.427713 5.616230 6.467611 41 H 5.630706 5.713422 3.427732 5.394072 7.032031 42 H 5.101409 2.874430 3.939336 6.406802 5.623072 43 H 4.948721 5.464043 7.198743 5.796339 3.499026 44 H 6.490939 4.461331 5.036472 7.288202 6.982573 45 H 6.359236 6.877048 8.609970 6.919106 4.862494 46 H 4.568265 5.232715 6.222555 4.613627 3.713691 47 H 8.303210 8.732939 10.430737 8.661381 6.875696 48 H 7.046907 7.528490 8.586665 6.976494 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645327 6.824350 0.000000 19 C 1.385280 2.783565 8.004500 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774568 4.309849 6.821766 4.537028 4.997884 22 C 6.661475 7.300769 1.373701 8.013817 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920397 7.805589 1.470261 9.271653 9.174088 25 C 4.907326 4.345871 7.246298 5.580870 5.079933 26 C 9.131691 9.162857 2.511224 10.497462 10.528285 27 C 8.122985 7.588988 2.482009 9.424346 8.960045 28 C 10.328013 10.157966 3.780524 11.686253 11.536308 29 C 9.444116 8.757739 3.762024 10.728453 10.118447 30 C 10.474145 9.982422 4.273627 11.797279 11.356353 31 C 11.819732 11.200309 5.702437 13.128429 12.564518 32 H 2.737827 3.854095 4.308105 3.968223 4.821082 33 H 4.139578 4.492887 3.624077 5.471832 5.749616 34 H 2.893106 4.123966 4.788846 4.170148 5.118785 35 H 4.556742 3.846063 4.094838 5.575702 4.996031 36 H 3.357633 3.005542 5.346654 4.139248 3.846872 37 H 4.534874 4.633543 4.297257 5.496375 5.577600 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617698 3.867615 2.148756 40 H 2.153070 3.866932 8.654784 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706038 4.802251 7.096293 4.396618 5.369705 43 H 7.580026 8.340405 2.220076 8.921440 9.592405 44 H 5.794192 4.896808 7.949794 6.364290 5.537627 45 H 9.253794 9.553513 2.745287 10.622308 10.893361 46 H 7.362262 6.631110 2.669138 8.618335 7.990171 47 H 11.258314 11.187202 4.656185 12.625488 12.564437 48 H 9.784769 8.841081 4.629541 11.014242 10.168380 21 22 23 24 25 21 C 0.000000 22 C 6.877100 0.000000 23 C 5.075064 8.853520 0.000000 24 C 7.810673 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632440 7.934549 0.000000 26 C 8.856210 3.028204 11.109421 1.403498 9.053956 27 C 7.969904 3.776495 9.769579 1.403040 7.738191 28 C 9.891154 4.411627 12.214525 2.425657 9.875067 29 C 9.103128 4.958789 11.004308 2.426309 8.679199 30 C 10.008087 5.219719 12.172681 2.803571 9.708952 31 C 11.232485 6.624901 13.443414 4.232401 10.783086 32 H 4.949733 4.212606 4.840847 5.688375 6.038142 33 H 3.200441 3.825928 6.132690 4.648750 3.870787 34 H 2.647582 4.610453 5.110172 6.051141 4.137416 35 H 6.406701 4.867426 5.732654 4.897985 6.524118 36 H 6.152943 5.780640 4.320497 6.397102 6.580595 37 H 7.008959 4.632463 5.935248 5.357791 7.592185 38 H 3.678262 5.671209 5.128456 5.624170 3.141221 39 H 4.690869 7.285084 3.373465 7.429861 4.283895 40 H 5.049446 8.513259 2.162546 9.985742 6.330021 41 H 5.781473 9.439145 2.145188 9.847414 5.545498 42 H 1.081154 6.944893 5.170815 8.200636 3.149823 43 H 7.614236 1.080627 9.824744 2.948849 8.471838 44 H 3.135868 8.483308 6.223466 8.496749 1.081442 45 H 9.012205 2.731841 11.352528 2.165179 9.437291 46 H 7.364673 4.040701 8.865453 2.146876 7.026040 47 H 10.744758 5.071701 13.204318 3.408799 10.789270 48 H 9.427089 5.900529 11.158086 3.409678 8.775987 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809052 6.141429 8.077005 7.520684 8.393764 33 H 5.727722 4.960278 6.829705 6.197988 7.037605 34 H 7.077608 6.511644 8.297092 7.818503 8.629997 35 H 6.236109 4.686384 7.176656 5.873423 7.026264 36 H 7.691777 6.364632 8.751154 7.605340 8.718689 37 H 6.518150 5.549334 7.615873 6.801274 7.744503 38 H 6.947414 5.280479 7.802301 6.356144 7.549510 39 H 8.816790 7.033968 9.704063 8.110301 9.394681 40 H 11.152603 10.246978 12.390317 11.578506 12.591275 41 H 11.227046 9.502900 12.162337 10.583601 11.874614 42 H 9.177438 8.521192 10.292763 9.710306 10.540648 43 H 2.921149 4.322648 4.257229 5.323291 5.301072 44 H 9.614880 8.149996 10.323713 8.968900 10.031425 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354966 3.255478 0.000000 34 H 9.991091 2.608154 1.779345 0.000000 35 H 8.268176 3.059467 4.258611 4.745710 0.000000 36 H 9.998109 2.498181 4.714948 4.529438 1.776222 37 H 9.053886 2.475425 4.853184 4.878073 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486849 39 H 10.543846 4.313181 4.529720 4.582422 3.541093 40 H 13.949169 4.494018 6.149577 4.651186 6.446172 41 H 13.019947 5.800368 6.602956 6.118749 5.556943 42 H 11.811229 4.913823 3.583903 2.548084 6.842510 43 H 6.635641 5.145357 4.667426 5.392690 5.923640 44 H 11.008135 6.969266 4.765360 5.189587 7.119086 45 H 4.581513 6.841632 5.918536 7.088622 6.704792 46 H 4.597874 5.574033 4.486520 6.014027 3.822986 47 H 2.675310 8.954796 7.711328 9.131630 8.198098 48 H 2.675983 8.049676 6.697060 8.348068 6.086803 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986567 4.819060 0.000000 39 H 3.160631 4.704100 2.417849 0.000000 40 H 4.943013 6.141597 6.058143 4.950946 0.000000 41 H 4.516489 6.284114 4.774293 2.499650 4.300041 42 H 6.419916 7.186390 4.509243 5.359055 4.690397 43 H 6.815654 5.592479 6.666638 8.346209 9.352671 44 H 7.264369 8.337992 3.665572 4.669479 7.148535 45 H 8.005286 6.736012 7.466481 9.319491 11.188396 46 H 5.530221 4.930925 4.381903 6.019736 9.493516 47 H 9.738526 8.532623 8.828236 10.760031 13.291484 48 H 7.848806 7.210245 6.450181 8.087623 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484548 7.609222 0.000000 44 H 5.814441 4.166837 9.292453 0.000000 45 H 11.663849 9.210611 2.258226 10.080917 0.000000 46 H 8.486123 7.980027 4.793837 7.413064 4.297530 47 H 13.212370 11.098757 4.705959 11.244785 2.453100 48 H 10.529143 10.123558 6.345226 8.946851 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739908 0.0624902 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687647846 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3050 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3368 2815. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 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 0.000000567 -0.000002892 -0.000001846 2 9 0.000000366 -0.000002049 -0.000000444 3 9 -0.000000333 0.000001362 0.000000239 4 8 -0.000000253 0.000001349 0.000000603 5 7 -0.000000010 -0.000000920 0.000003046 6 7 -0.000000030 -0.000000358 -0.000001283 7 7 -0.000000010 0.000000382 0.000003332 8 7 0.000000234 -0.000001168 0.000004986 9 7 -0.000000440 0.000002011 -0.000000554 10 6 -0.000000076 0.000000059 0.000000121 11 6 0.000000128 -0.000000379 -0.000001458 12 6 0.000000233 -0.000001293 0.000001208 13 6 -0.000000143 0.000000416 0.000000307 14 6 -0.000000141 0.000001034 -0.000002516 15 6 0.000000355 -0.000000836 -0.000001711 16 6 0.000000248 -0.000000595 -0.000000187 17 6 -0.000000313 0.000001848 0.000000568 18 6 0.000000212 -0.000001095 -0.000001583 19 6 0.000000026 -0.000000373 -0.000000102 20 6 -0.000000361 0.000002207 0.000000492 21 6 0.000000062 -0.000001403 0.000003542 22 6 0.000000480 -0.000002572 -0.000001822 23 6 -0.000000169 0.000001038 0.000000369 24 6 0.000000087 -0.000000480 -0.000001331 25 6 -0.000000390 0.000000489 0.000004909 26 6 0.000000301 -0.000001274 -0.000001586 27 6 -0.000000178 0.000001014 -0.000000856 28 6 0.000000146 -0.000000631 -0.000001469 29 6 -0.000000259 0.000001678 -0.000000647 30 6 -0.000000181 0.000000806 -0.000000892 31 6 -0.000000099 0.000001583 -0.000000787 32 1 0.000000260 -0.000001234 -0.000001815 33 1 0.000000255 -0.000001306 0.000001318 34 1 0.000000364 -0.000002213 0.000000929 35 1 -0.000000293 0.000001847 -0.000002206 36 1 -0.000000201 0.000001429 -0.000002522 37 1 -0.000000016 0.000000629 -0.000003697 38 1 -0.000000304 0.000001441 0.000001677 39 1 -0.000000513 0.000002711 0.000000726 40 1 0.000000248 -0.000001237 -0.000000307 41 1 -0.000000626 0.000003298 0.000000795 42 1 0.000000443 -0.000002664 0.000003291 43 1 0.000000700 -0.000003499 -0.000002000 44 1 -0.000000325 0.000001111 0.000005672 45 1 0.000000483 -0.000002445 -0.000001936 46 1 -0.000000302 0.000001649 -0.000000663 47 1 0.000000272 -0.000001292 -0.000001606 48 1 -0.000000504 0.000002818 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005672 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000037 Search for a local minimum. Step number 181 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 181 DE= 2.36D-11 DEPred=-2.67D-12 R=-8.87D+00 Trust test=-8.87D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.46632784D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005182 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 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0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 0.00000 0.00000 2.09911 A77 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-3.05196 D47 1.13125 -0.00000 0.00000 0.00000 0.00000 1.13125 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 0.00000 -0.00001 -0.00001 1.12716 D55 -0.97565 0.00000 0.00000 -0.00001 -0.00001 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00001 -0.00001 -3.06429 D57 -1.07144 -0.00000 0.00000 -0.00000 -0.00000 -1.07145 D58 3.10893 -0.00000 0.00000 -0.00001 -0.00001 3.10892 D59 1.02030 -0.00000 0.00000 -0.00001 -0.00001 1.02029 D60 -3.11788 -0.00000 0.00000 -0.00001 -0.00001 -3.11789 D61 1.06249 -0.00000 0.00000 -0.00001 -0.00001 1.06248 D62 -1.02614 -0.00000 0.00000 -0.00001 -0.00001 -1.02615 D63 1.93420 0.00000 0.00000 -0.00002 -0.00002 1.93418 D64 -1.23863 -0.00000 0.00000 -0.00002 -0.00002 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D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13688 -0.00000 0.00000 0.00001 0.00001 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D89 -3.05961 0.00000 0.00000 0.00009 0.00009 -3.05952 D90 0.08254 0.00000 0.00000 0.00009 0.00009 0.08263 D91 0.08551 0.00000 0.00000 0.00010 0.00010 0.08561 D92 -3.05552 0.00000 0.00000 0.00009 0.00009 -3.05542 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 0.00001 0.00001 0.01057 D103 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00000 0.00001 0.00001 -3.13158 D105 3.13809 0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00296 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13348 -0.00000 0.00000 -0.00001 -0.00001 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00001 -0.00001 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.368726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717512 2.571046 2 9 0 -3.569026 -1.119700 1.742116 3 9 0 -7.011738 -1.113262 -1.426525 4 8 0 -0.871373 0.273074 -1.265543 5 7 0 -2.120344 2.042584 0.712818 6 7 0 1.547400 -1.021877 0.237520 7 7 0 -1.811961 2.737057 -0.404597 8 7 0 -3.473037 3.764845 0.721301 9 7 0 8.646060 0.961532 -1.665558 10 6 0 -1.558782 -0.215583 -0.141349 11 6 0 -0.888441 -1.567457 0.263006 12 6 0 -1.430086 0.804268 1.015056 13 6 0 -3.037041 -0.461440 -0.474262 14 6 0 -0.806236 -2.524832 -0.929109 15 6 0 0.476071 -1.387599 0.873752 16 6 0 -3.968786 -0.897422 0.469182 17 6 0 -3.518166 -0.259376 -1.770199 18 6 0 2.649628 -0.972629 1.061991 19 6 0 -5.304877 -1.123500 0.181515 20 6 0 -4.850650 -0.472859 -2.110426 21 6 0 -3.111935 2.667143 1.367500 22 6 0 2.402370 -1.318534 2.368233 23 6 0 -5.723338 -0.901807 -1.122343 24 6 0 3.944640 -0.566127 0.496866 25 6 0 -2.653409 3.757818 -0.355663 26 6 0 5.123535 -0.588506 1.258124 27 6 0 4.012536 -0.142298 -0.838903 28 6 0 6.332677 -0.196632 0.707970 29 6 0 5.216840 0.251298 -1.400578 30 6 0 6.386800 0.227258 -0.628481 31 6 0 7.632072 0.631903 -1.200422 32 1 0 -1.531287 -2.011213 1.029352 33 1 0 -0.370864 1.027321 1.166624 34 1 0 -1.849770 0.411557 1.941053 35 1 0 -0.150371 -2.115427 -1.698751 36 1 0 -1.797034 -2.688996 -1.360393 37 1 0 -0.407138 -3.490111 -0.606768 38 1 0 -1.063171 1.229321 -1.327833 39 1 0 -2.812908 0.067723 -2.525794 40 1 0 -5.990690 -1.460207 0.949690 41 1 0 -5.210841 -0.312629 -3.120354 42 1 0 -3.526603 2.297225 2.294918 43 1 0 3.085496 -1.356949 3.204665 44 1 0 -2.666603 4.519256 -1.123488 45 1 0 5.103917 -0.920239 2.290934 46 1 0 3.102741 -0.125522 -1.428270 47 1 0 7.237944 -0.218813 1.305218 48 1 0 5.258009 0.578690 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437683 0.000000 3 F 8.751025 4.678952 0.000000 4 O 4.616129 4.273542 6.296977 0.000000 5 N 5.081986 3.627419 6.201764 2.933429 0.000000 6 N 2.562443 5.333966 8.719876 3.128348 4.803038 7 N 5.937848 4.750814 6.550341 2.774373 1.351300 8 N 7.162855 4.990997 6.397771 4.786300 2.189984 9 N 9.353281 12.851152 15.796473 9.550682 11.078845 10 C 3.865285 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094154 6.368325 2.392552 3.840874 12 C 3.678382 2.967379 6.386946 2.407375 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918840 14 C 3.914429 4.091802 6.383432 2.818813 5.028329 15 C 1.750526 4.145918 7.837973 3.024901 4.305047 16 C 5.229852 1.352618 3.591636 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663100 18 C 2.538324 6.257464 9.977699 4.400754 5.653854 19 C 6.535792 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111330 2.355449 4.135805 4.663982 21 C 5.965181 3.832682 6.107904 4.205306 1.342362 22 C 1.712523 6.007423 10.152229 5.143436 5.873028 23 C 7.496827 3.590774 1.340602 4.994238 5.001881 24 C 3.979658 7.636247 11.137370 5.196569 6.605758 25 C 7.079813 5.387877 6.623382 4.018330 2.089938 26 C 4.704441 8.722215 12.439757 6.561260 7.726175 27 C 4.975673 8.068275 11.082540 4.920074 6.692815 28 C 6.079266 9.998262 13.545099 7.484232 8.744580 29 C 6.293515 9.431204 12.304504 6.089749 7.842794 30 C 6.767551 10.322426 13.489058 7.286221 8.801476 31 C 8.192396 11.712866 14.749166 8.511262 10.037935 32 H 2.768477 2.335638 6.072313 3.304541 4.108582 33 H 3.280462 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349139 3.355398 2.059616 35 H 4.381670 4.951589 6.939510 2.532281 5.194758 36 H 4.783739 3.902334 5.447977 3.104787 5.175962 37 H 3.818130 4.597134 7.066976 3.848514 5.940294 38 H 5.212522 4.606713 6.393973 0.977280 2.437882 39 H 6.469517 4.494079 4.498143 2.323782 3.855948 40 H 6.937101 2.570669 2.609465 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458150 42 H 5.871821 3.461613 6.134063 4.881016 2.132005 43 H 2.447239 6.817478 11.111320 6.188420 6.698276 44 H 8.013471 6.389356 7.120202 4.612276 3.131186 45 H 4.435787 8.692579 12.674614 7.055254 7.966098 46 H 4.905846 7.453335 10.162594 3.997367 6.046946 47 H 6.778647 10.853252 14.536709 8.521256 9.645850 48 H 7.116989 9.911688 12.426767 6.247253 8.153892 6 7 8 9 10 6 N 0.000000 7 N 5.082047 0.000000 8 N 6.953527 2.254588 0.000000 9 N 7.612266 10.682355 12.666024 0.000000 10 C 3.231411 2.975144 4.500260 10.384971 0.000000 11 C 2.496324 4.452800 5.943367 10.050964 1.562185 12 C 3.578378 2.428357 3.609010 10.427806 1.547233 13 C 4.673096 3.425793 4.413722 11.829577 1.535099 14 C 3.026467 5.382757 7.028208 10.101633 2.553335 15 C 1.298573 4.886927 6.493564 8.872161 2.558257 16 C 5.522451 4.315648 4.695323 12.928541 2.577939 17 C 5.502027 3.708722 4.733282 12.225791 2.548383 18 C 1.377346 5.984850 7.748984 6.865691 4.442055 19 C 6.853259 5.239073 5.248135 14.226302 3.868046 20 C 6.837347 4.737831 5.279642 13.580006 3.844457 21 C 6.049391 2.198897 1.323978 12.262096 3.605415 22 C 2.314934 6.472788 7.941884 7.775207 4.817180 23 C 7.397789 5.390303 5.499138 14.499887 4.333218 24 C 2.453921 6.697919 8.592416 5.395663 5.551383 25 C 6.390943 1.323776 1.353400 11.713797 4.126991 26 C 3.744087 7.869251 9.650953 4.833086 6.837467 27 C 2.830060 6.511841 8.586839 4.834392 5.615295 28 C 4.878650 8.728085 10.575704 3.510944 7.937054 29 C 4.215344 7.521636 9.610480 3.512008 6.907437 30 C 5.072483 8.577231 10.561856 2.592093 7.972808 31 C 6.467294 9.708489 11.697512 1.163263 9.290407 32 H 3.329279 4.968003 6.101485 10.939751 2.143731 33 H 2.956719 2.732891 4.161228 9.451482 2.160266 34 H 4.061714 3.303249 3.920118 11.111821 2.194169 35 H 2.797753 5.289831 7.174562 9.319119 2.831701 36 H 4.064216 5.509612 6.985306 11.066964 2.767780 37 H 3.259636 6.386863 7.987358 10.143893 3.502204 38 H 3.785935 1.919979 4.054045 9.718793 1.934199 39 H 5.275929 3.553409 4.964686 11.525921 2.708999 40 H 7.584335 6.075598 5.804472 15.064488 4.730884 41 H 7.579721 5.313031 5.865497 13.991198 4.713960 42 H 6.402720 3.228132 2.152452 12.870244 4.015211 43 H 3.358864 7.332990 8.684136 7.746890 5.836766 44 H 7.093258 2.103200 2.150050 11.871293 4.960903 45 H 4.107998 8.274724 9.898378 5.633975 7.127699 46 H 2.448957 5.778975 7.937031 5.653882 4.836742 47 H 5.845270 9.672715 11.442710 3.493067 8.914873 48 H 4.844357 7.665622 9.815247 3.495148 7.235748 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072615 0.000000 15 C 1.505741 2.908210 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821702 4.490068 17 C 3.572177 3.639926 1.397055 3.632394 4.921107 18 C 3.675613 4.450127 5.912664 4.279813 2.220806 19 C 4.439441 4.407390 2.451825 4.840969 5.828233 20 C 4.746621 4.806240 2.442609 4.686511 6.173818 21 C 4.908734 2.534391 3.631216 6.127582 5.436774 22 C 3.914509 4.585313 6.196901 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181644 6.530931 24 C 4.941258 5.570833 7.049676 5.332987 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704390 8.343400 6.610260 4.731301 27 C 5.221577 5.827116 7.066212 5.376353 4.121959 28 C 7.363539 7.833045 9.447721 7.685351 5.978772 29 C 6.584060 7.093848 8.336223 6.648806 5.507581 30 C 7.546183 8.008611 9.450231 7.707408 6.308817 31 C 8.920648 9.330635 10.749544 9.013525 7.719387 32 H 1.094284 2.817335 2.632479 2.150598 2.107746 33 H 2.795941 1.093012 3.466615 4.147220 2.575833 34 H 2.767037 1.089875 2.829397 4.236646 3.128199 35 H 2.166450 4.186530 3.545125 1.090927 2.745894 36 H 2.172283 4.240319 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409238 2.735585 3.784001 3.750269 39 H 3.762285 3.871991 2.130501 3.646571 4.948966 40 H 5.149367 5.092272 3.427713 5.616216 6.467615 41 H 5.630706 5.713421 3.427732 5.394065 7.032027 42 H 5.101405 2.874430 3.939322 6.406791 5.623081 43 H 4.948722 5.464039 7.198743 5.796345 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359225 6.877134 8.609994 6.919053 4.862487 46 H 4.568274 5.232673 6.222531 4.613670 3.713696 47 H 8.303204 8.733020 10.430760 8.661338 6.875693 48 H 7.046913 7.528474 8.586650 6.976518 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645335 6.824347 0.000000 19 C 1.385280 2.783565 8.004507 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774558 4.309837 6.821795 4.537018 4.997870 22 C 6.661483 7.300766 1.373701 8.013827 8.566203 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920406 7.805585 1.470261 9.271660 9.174083 25 C 4.907326 4.345868 7.246315 5.580870 5.079930 26 C 9.131712 9.162863 2.511222 10.497480 10.528289 27 C 8.122980 7.588972 2.482009 9.424340 8.960028 28 C 10.328033 10.157971 3.780523 11.686270 11.536310 29 C 9.444114 8.757724 3.762024 10.728448 10.118430 30 C 10.474155 9.982418 4.273626 11.797285 11.356346 31 C 11.819743 11.200305 5.702437 13.128436 12.564511 32 H 2.737832 3.854102 4.308105 3.968228 4.821089 33 H 4.139578 4.492886 3.624103 5.471832 5.749615 34 H 2.893106 4.123965 4.788872 4.170149 5.118784 35 H 4.556727 3.846046 4.094835 5.575683 4.996011 36 H 3.357617 3.005543 5.346649 4.139229 3.846866 37 H 4.534870 4.633542 4.297242 5.496369 5.577597 38 H 4.024289 2.904980 4.934037 5.079958 4.225502 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654793 1.083423 3.411577 41 H 3.843104 2.165849 8.928301 3.401278 1.084143 42 H 3.706023 4.802235 7.096328 4.396600 5.369686 43 H 7.580035 8.340401 2.220076 8.921451 9.592404 44 H 5.794193 4.896807 7.949807 6.364292 5.537627 45 H 9.253823 9.553525 2.745283 10.622332 10.893370 46 H 7.362244 6.631081 2.669138 8.618317 7.990144 47 H 11.258342 11.187214 4.656184 12.625511 12.564445 48 H 9.784758 8.841059 4.629541 11.014230 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877110 0.000000 23 C 5.075052 8.853525 0.000000 24 C 7.810717 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934580 0.000000 26 C 8.856308 3.028205 11.109430 1.403498 9.054043 27 C 7.969897 3.776492 9.769567 1.403040 7.738168 28 C 9.891254 4.411627 12.214533 2.425657 9.875158 29 C 9.103134 4.958785 11.004297 2.426308 8.679190 30 C 10.008144 5.219717 12.172679 2.803571 9.708999 31 C 11.232547 6.624899 13.443412 4.232401 10.783139 32 H 4.949728 4.212608 4.840853 5.688374 6.038141 33 H 3.200443 3.825928 6.132689 4.648788 3.870786 34 H 2.647582 4.610465 5.110171 6.051176 4.137415 35 H 6.406694 4.867431 5.732633 4.897977 6.524116 36 H 6.152934 5.780641 4.320483 6.397094 6.580598 37 H 7.008954 4.632463 5.935243 5.357767 7.592185 38 H 3.678259 5.671194 5.128459 5.624174 3.141221 39 H 4.690858 7.285076 3.373465 7.429852 4.283890 40 H 5.049437 8.513271 2.162547 9.985751 6.330022 41 H 5.781460 9.439142 2.145188 9.847404 5.545495 42 H 1.081154 6.944912 5.170796 8.200686 3.149823 43 H 7.614240 1.080628 9.824750 2.948848 8.471825 44 H 3.135867 8.483301 6.223468 8.496776 1.081442 45 H 9.012339 2.731844 11.352543 2.165178 9.437415 46 H 7.364612 4.040697 8.865431 2.146876 7.025957 47 H 10.744888 5.071703 13.204332 3.408799 10.789393 48 H 9.427062 5.900525 11.158067 3.409677 8.775941 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403108 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141433 8.077000 7.520687 8.393763 33 H 5.727800 4.960277 6.829780 6.197997 7.037650 34 H 7.077676 6.511647 8.297158 7.818513 8.630037 35 H 6.236079 4.686403 7.176628 5.873436 7.026254 36 H 7.691747 6.364647 8.751126 7.605351 8.718679 37 H 6.518089 5.549348 7.615816 6.801280 7.744475 38 H 6.947446 5.280454 7.802334 6.356127 7.549522 39 H 8.816791 7.033946 9.704064 8.110281 9.394673 40 H 11.152623 10.246975 12.390336 11.578503 12.591283 41 H 11.227043 9.502879 12.162332 10.583580 11.874602 42 H 9.177541 8.521192 10.292868 9.710319 10.540710 43 H 2.921153 4.322641 4.257230 5.323284 5.301068 44 H 9.614965 8.149967 10.323802 8.968886 10.031469 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874620 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355013 3.255474 0.000000 34 H 9.991133 2.608149 1.779345 0.000000 35 H 8.268166 3.059467 4.258621 4.745711 0.000000 36 H 9.998100 2.498178 4.714954 4.529433 1.776222 37 H 9.053857 2.475427 4.853188 4.878073 1.774292 38 H 8.716673 4.034417 2.596615 3.460216 3.486850 39 H 10.543838 4.313188 4.529720 4.582421 3.541080 40 H 13.949178 4.494021 6.149577 4.651185 6.446153 41 H 13.019934 5.800376 6.602955 6.118748 5.556922 42 H 11.811296 4.913815 3.583907 2.548084 6.842501 43 H 6.635637 5.145361 4.667417 5.392697 5.923649 44 H 11.008185 6.969267 4.765358 5.189587 7.119084 45 H 4.581515 6.841619 5.918639 7.088713 6.704744 46 H 4.597874 5.574042 4.486474 6.013996 3.823037 47 H 2.675311 8.954788 7.711422 9.131714 8.198059 48 H 2.675982 8.049683 6.697047 8.348060 6.086832 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986581 4.819062 0.000000 39 H 3.160642 4.704102 2.417851 0.000000 40 H 4.942991 6.141590 6.058145 4.950946 0.000000 41 H 4.516487 6.284112 4.774296 2.499650 4.300041 42 H 6.419899 7.186383 4.509240 5.359040 4.690379 43 H 6.815659 5.592486 6.666616 8.346198 9.352686 44 H 7.264377 8.337994 3.665572 4.669477 7.148538 45 H 8.005236 6.735922 7.466529 9.319499 11.188423 46 H 5.530262 4.930981 4.381838 6.019701 9.493501 47 H 9.738487 8.532548 8.828282 10.760037 13.291510 48 H 7.848833 7.210274 6.450146 8.087596 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.484544 7.609236 0.000000 44 H 5.814441 4.166836 9.292434 0.000000 45 H 11.663852 9.210752 2.258239 10.081039 0.000000 46 H 8.486094 7.979976 4.793829 7.412974 4.297529 47 H 13.212371 11.098893 4.705962 11.244908 2.453101 48 H 10.529115 10.123539 6.345217 8.946795 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683843659 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3246 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3391 450. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0073 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 0.000000456 -0.000002746 -0.000002087 2 9 0.000000364 -0.000002052 -0.000000460 3 9 -0.000000151 0.000001374 0.000000331 4 8 -0.000000175 0.000001264 0.000000521 5 7 0.000000240 -0.000001081 0.000002774 6 7 0.000000187 0.000000020 -0.000001374 7 7 -0.000000204 0.000000424 0.000003448 8 7 -0.000000007 -0.000000867 0.000004835 9 7 -0.000000292 0.000002102 -0.000000599 10 6 0.000000034 0.000000116 0.000000197 11 6 0.000000031 -0.000000297 -0.000001429 12 6 0.000000170 -0.000001141 0.000001363 13 6 -0.000000039 0.000000453 -0.000000022 14 6 -0.000000068 0.000000877 -0.000002621 15 6 0.000000215 -0.000001262 -0.000001326 16 6 -0.000000103 -0.000000746 0.000000163 17 6 -0.000000394 0.000001832 0.000000452 18 6 0.000000080 -0.000001252 -0.000001575 19 6 0.000000257 -0.000000362 0.000000067 20 6 -0.000000482 0.000002166 0.000000630 21 6 0.000000212 -0.000001559 0.000003760 22 6 0.000000617 -0.000002635 -0.000001814 23 6 -0.000000271 0.000001138 -0.000000021 24 6 0.000000213 -0.000000436 -0.000001248 25 6 -0.000000200 0.000000369 0.000004921 26 6 0.000000323 -0.000001292 -0.000001532 27 6 -0.000000154 0.000001061 -0.000001054 28 6 0.000000110 -0.000000675 -0.000001217 29 6 -0.000000315 0.000001630 -0.000000693 30 6 -0.000000083 0.000000912 -0.000001066 31 6 -0.000000422 0.000001416 -0.000000676 32 1 0.000000267 -0.000001125 -0.000001830 33 1 0.000000212 -0.000001351 0.000001306 34 1 0.000000390 -0.000002244 0.000000942 35 1 -0.000000271 0.000001878 -0.000002230 36 1 -0.000000187 0.000001461 -0.000002502 37 1 -0.000000060 0.000000674 -0.000003671 38 1 -0.000000360 0.000001424 0.000001701 39 1 -0.000000481 0.000002702 0.000000766 40 1 0.000000188 -0.000001243 -0.000000323 41 1 -0.000000620 0.000003297 0.000000807 42 1 0.000000405 -0.000002659 0.000003387 43 1 0.000000681 -0.000003486 -0.000002050 44 1 -0.000000328 0.000001141 0.000005628 45 1 0.000000497 -0.000002401 -0.000001987 46 1 -0.000000250 0.000001628 -0.000000647 47 1 0.000000284 -0.000001264 -0.000001590 48 1 -0.000000516 0.000002815 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000049 Search for a local minimum. Step number 182 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 182 DE= 1.50D-11 DEPred=-1.37D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.96696267D-12. 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=T Rises=F RFO-DIIS coefs: 0.38753 0.61247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05013 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 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1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 0.00000 -0.00000 0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 0.00000 2.11027 A73 2.07330 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.993218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717542 2.571032 2 9 0 -3.569023 -1.119702 1.742115 3 9 0 -7.011745 -1.113243 -1.426514 4 8 0 -0.871375 0.273071 -1.265549 5 7 0 -2.120333 2.042579 0.712823 6 7 0 1.547398 -1.021879 0.237514 7 7 0 -1.811954 2.737054 -0.404593 8 7 0 -3.473019 3.764846 0.721318 9 7 0 8.646056 0.961550 -1.665548 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567464 0.262994 12 6 0 -1.430077 0.804260 1.015053 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524834 -0.929124 15 6 0 0.476069 -1.387612 0.873742 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518171 -0.259370 -1.770198 18 6 0 2.649624 -0.972638 1.061986 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850657 -0.472847 -2.110421 21 6 0 -3.111917 2.667141 1.367513 22 6 0 2.402367 -1.318559 2.368224 23 6 0 -5.723343 -0.901794 -1.122336 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653398 3.757819 -0.355651 26 6 0 5.123520 -0.588446 1.258143 27 6 0 4.012544 -0.142351 -0.838919 28 6 0 6.332662 -0.196569 0.707992 29 6 0 5.216847 0.251249 -1.400592 30 6 0 6.386796 0.227267 -0.628476 31 6 0 7.632068 0.631917 -1.200414 32 1 0 -1.531291 -2.011221 1.029339 33 1 0 -0.370854 1.027309 1.166618 34 1 0 -1.849759 0.411548 1.941051 35 1 0 -0.150371 -2.115428 -1.698763 36 1 0 -1.797038 -2.688991 -1.360412 37 1 0 -0.407148 -3.490116 -0.606787 38 1 0 -1.063172 1.229319 -1.327837 39 1 0 -2.812914 0.067728 -2.525795 40 1 0 -5.990691 -1.460197 0.949697 41 1 0 -5.210850 -0.312613 -3.120347 42 1 0 -3.526580 2.297222 2.294933 43 1 0 3.085494 -1.356988 3.204655 44 1 0 -2.666593 4.519258 -1.123474 45 1 0 5.103894 -0.920131 2.290969 46 1 0 3.102757 -0.125620 -1.428300 47 1 0 7.237920 -0.218702 1.305256 48 1 0 5.258025 0.578599 -2.434092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803028 7 N 5.937856 4.750812 6.550339 2.774373 1.351300 8 N 7.162859 4.990997 6.397774 4.786301 2.189984 9 N 9.353282 12.851144 15.796475 9.550680 11.078827 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400755 5.653844 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196569 6.605744 25 C 7.079820 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722200 12.439753 6.561250 7.726130 27 C 4.975674 8.068277 11.082547 4.920087 6.692832 28 C 6.079267 9.998247 13.545095 7.484222 8.744538 29 C 6.293516 9.431205 12.304510 6.089759 7.842806 30 C 6.767552 10.322419 13.489059 7.286220 8.801459 31 C 8.192397 11.712859 14.749168 8.511260 10.037916 32 H 2.768475 2.335639 6.072310 3.304540 4.108582 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939520 2.532281 5.194759 36 H 4.783736 3.902342 5.447983 3.104780 5.175962 37 H 3.818124 4.597136 7.066978 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871820 3.461615 6.134070 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188427 6.698277 44 H 8.013478 6.389354 7.120200 4.612277 3.131186 45 H 4.435789 8.692557 12.674607 7.055238 7.966031 46 H 4.905847 7.453347 10.162605 3.997395 6.046997 47 H 6.778647 10.853232 14.536702 8.521241 9.645790 48 H 7.116990 9.911695 12.426777 6.247270 8.153924 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682340 12.666000 0.000000 10 C 3.231408 2.975144 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578367 2.428357 3.609010 10.427791 1.547233 13 C 4.673095 3.425792 4.413725 11.829575 1.535099 14 C 3.026471 5.382756 7.028210 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928537 2.577940 17 C 5.502028 3.708721 4.733286 12.225793 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226300 3.868046 20 C 6.837348 4.737829 5.279647 13.580009 3.844457 21 C 6.049379 2.198897 1.323978 12.262073 3.605417 22 C 2.314934 6.472790 7.941880 7.775208 4.817180 23 C 7.397789 5.390300 5.499141 14.499888 4.333218 24 C 2.453921 6.697908 8.592399 5.395663 5.551379 25 C 6.390934 1.323776 1.353400 11.713778 4.126992 26 C 3.744089 7.869209 9.650897 4.833085 6.837454 27 C 2.830057 6.511865 8.586860 4.834392 5.615303 28 C 4.878652 8.728045 10.575649 3.510943 7.937042 29 C 4.215342 7.521655 9.610496 3.512008 6.907442 30 C 5.072482 8.577217 10.561834 2.592093 7.972804 31 C 6.467294 9.708475 11.697489 1.163263 9.290402 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956704 2.732892 4.161228 9.451463 2.160266 34 H 4.061702 3.303249 3.920118 11.111804 2.194169 35 H 2.797756 5.289831 7.174566 9.319121 2.831703 36 H 4.064219 5.509608 6.985307 11.066967 2.767778 37 H 3.259645 6.386863 7.987359 10.143905 3.502204 38 H 3.785933 1.919979 4.054047 9.718788 1.934198 39 H 5.275930 3.553410 4.964691 11.525924 2.708999 40 H 7.584333 6.075596 5.804473 15.064485 4.730885 41 H 7.579723 5.313030 5.865502 13.991204 4.713961 42 H 6.402707 3.228132 2.152452 12.870217 4.015213 43 H 3.358863 7.332997 8.684137 7.746893 5.836768 44 H 7.093251 2.103200 2.150051 11.871275 4.960904 45 H 4.108003 8.274660 9.898295 5.633974 7.127679 46 H 2.448951 5.779037 7.937091 5.653882 4.836762 47 H 5.845272 9.672657 11.442633 3.493067 8.914855 48 H 4.844354 7.665663 9.815289 3.495149 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570820 7.049674 5.332992 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704354 8.343390 6.610279 4.731303 27 C 5.221574 5.827127 7.066220 5.376341 4.121958 28 C 7.363542 7.833012 9.447712 7.685369 5.978774 29 C 6.584057 7.093855 8.336229 6.648797 5.507580 30 C 7.546183 8.008596 9.450229 7.707413 6.308817 31 C 8.920647 9.330620 10.749541 9.013529 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359232 6.877082 8.609980 6.919086 4.862492 46 H 4.568268 5.232709 6.222548 4.613639 3.713693 47 H 8.303207 8.732975 10.430746 8.661363 6.875695 48 H 7.046909 7.528495 8.586661 6.976498 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821782 4.537020 4.997876 22 C 6.661479 7.300766 1.373701 8.013823 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174085 25 C 4.907325 4.345870 7.246307 5.580869 5.079931 26 C 9.131701 9.162858 2.511223 10.497470 10.528285 27 C 8.122985 7.588981 2.482009 9.424345 8.960037 28 C 10.328023 10.157967 3.780524 11.686261 11.536308 29 C 9.444118 8.757733 3.762024 10.728453 10.118439 30 C 10.474151 9.982420 4.273626 11.797283 11.356349 31 C 11.819739 11.200306 5.702437 13.128433 12.564514 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624090 5.471832 5.749615 34 H 2.893106 4.123966 4.788860 4.170149 5.118785 35 H 4.556734 3.846054 4.094836 5.575692 4.996020 36 H 3.357624 3.005542 5.346652 4.139237 3.846868 37 H 4.534871 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802241 7.096312 4.396606 5.369693 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794191 4.896808 7.949801 6.364290 5.537627 45 H 9.253807 9.553516 2.745285 10.622319 10.893363 46 H 7.362258 6.631099 2.669138 8.618329 7.990159 47 H 11.258327 11.187205 4.656185 12.625498 12.564439 48 H 9.784767 8.841072 4.629541 11.014239 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810698 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934567 0.000000 26 C 8.856255 3.028204 11.109425 1.403498 9.053994 27 C 7.969914 3.776494 9.769574 1.403040 7.738194 28 C 9.891202 4.411627 12.214528 2.425657 9.875109 29 C 9.103146 4.958788 11.004304 2.426308 8.679210 30 C 10.008122 5.219718 12.172680 2.803571 9.708982 31 C 11.232524 6.624900 13.443413 4.232401 10.783120 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648771 3.870787 34 H 2.647582 4.610458 5.110172 6.051160 4.137416 35 H 6.406697 4.867428 5.732642 4.897980 6.524118 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141222 39 H 4.690863 7.285079 3.373465 7.429855 4.283893 40 H 5.049439 8.513266 2.162547 9.985747 6.330020 41 H 5.781465 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944902 5.170803 8.200664 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483303 6.223466 8.496765 1.081442 45 H 9.012261 2.731842 11.352534 2.165179 9.437339 46 H 7.364663 4.040699 8.865444 2.146876 7.026022 47 H 10.744817 5.071702 13.204323 3.408799 10.789323 48 H 9.427096 5.900528 11.158078 3.409678 8.775988 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727757 4.960289 6.829740 6.198003 7.037632 34 H 7.077639 6.511654 8.297123 7.818516 8.630021 35 H 6.236097 4.686387 7.176644 5.873423 7.026257 36 H 7.691765 6.364634 8.751142 7.605341 8.718682 37 H 6.518124 5.549333 7.615848 6.801269 7.744487 38 H 6.947426 5.280474 7.802315 6.356143 7.549519 39 H 8.816788 7.033958 9.704061 8.110292 9.394676 40 H 11.152613 10.246979 12.390327 11.578507 12.591280 41 H 11.227042 9.502889 12.162332 10.583590 11.874607 42 H 9.177486 8.521205 10.292815 9.710326 10.540686 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614916 8.149997 10.323754 8.968909 10.031454 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354995 3.255476 0.000000 34 H 9.991116 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313185 4.529720 4.582422 3.541086 40 H 13.949174 4.494021 6.149578 4.651186 6.446162 41 H 13.019939 5.800373 6.602955 6.118750 5.556932 42 H 11.811271 4.913816 3.583906 2.548084 6.842505 43 H 6.635640 5.145359 4.667420 5.392692 5.923645 44 H 11.008168 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918577 7.088659 6.704774 46 H 4.597874 5.574036 4.486515 6.014025 3.823000 47 H 2.675311 8.954792 7.711369 9.131668 8.198082 48 H 2.675982 8.049678 6.697069 8.348076 6.086809 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509242 5.359046 4.690384 43 H 6.815657 5.592484 6.666626 8.346202 9.352680 44 H 7.264374 8.337994 3.665573 4.669479 7.148535 45 H 8.005267 6.735977 7.466498 9.319492 11.188409 46 H 5.530232 4.930938 4.381885 6.019721 9.493512 47 H 9.738510 8.532592 8.828254 10.760031 13.291496 48 H 7.848811 7.210247 6.450175 8.087611 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663848 9.210671 2.258231 10.080964 0.000000 46 H 8.486110 7.980021 4.793834 7.413044 4.297529 47 H 13.212368 11.098820 4.705960 11.244838 2.453100 48 H 10.529129 10.123568 6.345223 8.946848 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685370388 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1701. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1701. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 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 0.000000573 -0.000002856 -0.000001969 2 9 0.000000388 -0.000002052 -0.000000408 3 9 -0.000000257 0.000001371 0.000000277 4 8 -0.000000260 0.000001356 0.000000565 5 7 0.000000048 -0.000000894 0.000002841 6 7 0.000000151 -0.000000244 -0.000001365 7 7 -0.000000101 0.000000352 0.000003500 8 7 0.000000057 -0.000000923 0.000004974 9 7 -0.000000343 0.000002059 -0.000000580 10 6 -0.000000041 0.000000078 0.000000208 11 6 0.000000058 -0.000000323 -0.000001472 12 6 0.000000189 -0.000001170 0.000001287 13 6 -0.000000095 0.000000411 0.000000198 14 6 -0.000000118 0.000000984 -0.000002532 15 6 0.000000153 -0.000000996 -0.000001495 16 6 0.000000098 -0.000000644 -0.000000166 17 6 -0.000000308 0.000001844 0.000000566 18 6 0.000000252 -0.000001129 -0.000001509 19 6 0.000000095 -0.000000362 -0.000000071 20 6 -0.000000429 0.000002187 0.000000541 21 6 0.000000248 -0.000001624 0.000003659 22 6 0.000000519 -0.000002579 -0.000001861 23 6 -0.000000203 0.000001061 0.000000285 24 6 0.000000101 -0.000000471 -0.000001342 25 6 -0.000000230 0.000000331 0.000004811 26 6 0.000000268 -0.000001293 -0.000001597 27 6 -0.000000156 0.000001022 -0.000000848 28 6 0.000000171 -0.000000654 -0.000001385 29 6 -0.000000323 0.000001679 -0.000000681 30 6 -0.000000154 0.000000835 -0.000000908 31 6 -0.000000246 0.000001512 -0.000000756 32 1 0.000000275 -0.000001201 -0.000001833 33 1 0.000000192 -0.000001323 0.000001311 34 1 0.000000395 -0.000002215 0.000000914 35 1 -0.000000279 0.000001857 -0.000002225 36 1 -0.000000196 0.000001437 -0.000002522 37 1 -0.000000026 0.000000634 -0.000003691 38 1 -0.000000291 0.000001427 0.000001668 39 1 -0.000000512 0.000002702 0.000000733 40 1 0.000000230 -0.000001235 -0.000000323 41 1 -0.000000623 0.000003300 0.000000789 42 1 0.000000406 -0.000002665 0.000003351 43 1 0.000000682 -0.000003493 -0.000002032 44 1 -0.000000337 0.000001153 0.000005632 45 1 0.000000490 -0.000002439 -0.000001944 46 1 -0.000000275 0.000001653 -0.000000663 47 1 0.000000269 -0.000001287 -0.000001608 48 1 -0.000000502 0.000002827 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 183 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 183 DE= -2.82D-11 DEPred=-1.99D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-6.37494716D-13. 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=T Rises=F RFO-DIIS coefs: 0.62908 0.37092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.291591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717546 2.571034 2 9 0 -3.569021 -1.119696 1.742119 3 9 0 -7.011747 -1.113244 -1.426507 4 8 0 -0.871375 0.273064 -1.265553 5 7 0 -2.120329 2.042580 0.712814 6 7 0 1.547396 -1.021880 0.237516 7 7 0 -1.811950 2.737050 -0.404605 8 7 0 -3.473010 3.764850 0.721306 9 7 0 8.646051 0.961565 -1.665542 10 6 0 -1.558781 -0.215589 -0.141355 11 6 0 -0.888445 -1.567466 0.262997 12 6 0 -1.430075 0.804262 1.015048 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806242 -2.524839 -0.929119 15 6 0 0.476068 -1.387614 0.873744 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518172 -0.259376 -1.770197 18 6 0 2.649624 -0.972640 1.061987 19 6 0 -5.304878 -1.123489 0.181526 20 6 0 -4.850659 -0.472853 -2.110418 21 6 0 -3.111910 2.667147 1.367504 22 6 0 2.402367 -1.318562 2.368225 23 6 0 -5.723345 -0.901795 -1.122331 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653392 3.757817 -0.355665 26 6 0 5.123524 -0.588472 1.258137 27 6 0 4.012537 -0.142322 -0.838909 28 6 0 6.332665 -0.196591 0.707987 29 6 0 5.216840 0.251282 -1.400581 30 6 0 6.386793 0.227274 -0.628472 31 6 0 7.632064 0.631928 -1.200409 32 1 0 -1.531292 -2.011220 1.029342 33 1 0 -0.370851 1.027309 1.166611 34 1 0 -1.849756 0.411552 1.941048 35 1 0 -0.150372 -2.115436 -1.698759 36 1 0 -1.797040 -2.688996 -1.360407 37 1 0 -0.407151 -3.490121 -0.606779 38 1 0 -1.063171 1.229312 -1.327844 39 1 0 -2.812916 0.067719 -2.525796 40 1 0 -5.990691 -1.460191 0.949704 41 1 0 -5.210853 -0.312622 -3.120345 42 1 0 -3.526571 2.297233 2.294927 43 1 0 3.085494 -1.356989 3.204656 44 1 0 -2.666587 4.519253 -1.123491 45 1 0 5.103901 -0.920183 2.290954 46 1 0 3.102746 -0.125571 -1.428284 47 1 0 7.237926 -0.218745 1.305244 48 1 0 5.258013 0.578655 -2.434073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803024 7 N 5.937861 4.750811 6.550338 2.774373 1.351300 8 N 7.162863 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851140 15.796475 9.550677 11.078814 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143443 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636238 11.137370 5.196569 6.605739 25 C 7.079825 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722200 12.439754 6.561255 7.726138 27 C 4.975674 8.068270 11.082544 4.920078 6.692809 28 C 6.079267 9.998247 13.545096 7.484225 8.744542 29 C 6.293515 9.431198 12.304508 6.089751 7.842782 30 C 6.767551 10.322415 13.489059 7.286218 8.801449 31 C 8.192396 11.712855 14.749167 8.511257 10.037904 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939522 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104779 5.175962 37 H 3.818121 4.597136 7.066979 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461618 6.134074 4.881019 2.132005 43 H 2.447238 6.817470 11.111316 6.188429 6.698279 44 H 8.013483 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692560 12.674609 7.055246 7.966052 46 H 4.905846 7.453336 10.162602 3.997379 6.046958 47 H 6.778647 10.853234 14.536704 8.521247 9.645802 48 H 7.116989 9.911685 12.426774 6.247258 8.153889 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682327 12.665982 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427781 1.547233 13 C 4.673094 3.425791 4.413726 11.829573 1.535099 14 C 3.026473 5.382755 7.028211 10.101642 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928534 2.577940 17 C 5.502028 3.708720 4.733289 12.225792 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226298 3.868046 20 C 6.837348 4.737829 5.279650 13.580009 3.844457 21 C 6.049375 2.198897 1.323978 12.262057 3.605418 22 C 2.314934 6.472793 7.941882 7.775208 4.817181 23 C 7.397789 5.390300 5.499144 14.499887 4.333218 24 C 2.453921 6.697904 8.592392 5.395662 5.551378 25 C 6.390930 1.323776 1.353400 11.713762 4.126992 26 C 3.744088 7.869219 9.650907 4.833085 6.837457 27 C 2.830058 6.511840 8.586832 4.834392 5.615294 28 C 4.878651 8.728051 10.575654 3.510943 7.937043 29 C 4.215343 7.521629 9.610466 3.512008 6.907434 30 C 5.072482 8.577207 10.561821 2.592093 7.972801 31 C 6.467294 9.708463 11.697472 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451452 2.160266 34 H 4.061699 3.303249 3.920119 11.111794 2.194169 35 H 2.797757 5.289830 7.174566 9.319126 2.831703 36 H 4.064220 5.509606 6.985309 11.066971 2.767778 37 H 3.259648 6.386862 7.987360 10.143913 3.502204 38 H 3.785932 1.919978 4.054047 9.718782 1.934199 39 H 5.275931 3.553409 4.964693 11.525924 2.708999 40 H 7.584332 6.075595 5.804476 15.064483 4.730885 41 H 7.579724 5.313030 5.865505 13.991205 4.713961 42 H 6.402703 3.228132 2.152452 12.870201 4.015214 43 H 3.358863 7.333000 8.684137 7.746891 5.836769 44 H 7.093248 2.103200 2.150051 11.871258 4.960903 45 H 4.108001 8.274684 9.898320 5.633974 7.127686 46 H 2.448953 5.778994 7.937046 5.653882 4.836748 47 H 5.845272 9.672672 11.442647 3.493067 8.914859 48 H 4.844355 7.665624 9.815244 3.495149 7.235749 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570816 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704361 8.343392 6.610274 4.731303 27 C 5.221576 5.827109 7.066214 5.376351 4.121958 28 C 7.363541 7.833014 9.447713 7.685365 5.978773 29 C 6.584059 7.093837 8.336223 6.648807 5.507581 30 C 7.546184 8.008588 9.450227 7.707416 6.308817 31 C 8.920648 9.330611 10.749539 9.013533 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359229 6.877098 8.609985 6.919074 4.862490 46 H 4.568271 5.232679 6.222538 4.613658 3.713694 47 H 8.303206 8.732983 10.430750 8.661356 6.875694 48 H 7.046912 7.528470 8.586653 6.976514 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309844 6.821779 4.537023 4.997878 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271656 9.174085 25 C 4.907325 4.345870 7.246305 5.580870 5.079932 26 C 9.131702 9.162861 2.511223 10.497471 10.528288 27 C 8.122980 7.588978 2.482009 9.424341 8.960035 28 C 10.328023 10.157969 3.780524 11.686262 11.536310 29 C 9.444112 8.757729 3.762024 10.728448 10.118437 30 C 10.474149 9.982419 4.273626 11.797281 11.356348 31 C 11.819736 11.200306 5.702437 13.128431 12.564514 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749616 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357626 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096309 4.396610 5.369697 43 H 7.580031 8.340403 2.220076 8.921445 9.592405 44 H 5.794191 4.896807 7.949799 6.364290 5.537627 45 H 9.253810 9.553521 2.745285 10.622321 10.893367 46 H 7.362249 6.631092 2.669138 8.618323 7.990154 47 H 11.258330 11.187209 4.656184 12.625500 12.564442 48 H 9.784760 8.841067 4.629541 11.014233 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810692 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632440 7.934562 0.000000 26 C 8.856263 3.028204 11.109426 1.403498 9.054005 27 C 7.969888 3.776493 9.769571 1.403040 7.738166 28 C 9.891206 4.411627 12.214530 2.425657 9.875116 29 C 9.103118 4.958787 11.004301 2.426308 8.679181 30 C 10.008109 5.219718 12.172679 2.803571 9.708969 31 C 11.232509 6.624899 13.443412 4.232401 10.783106 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825929 6.132690 4.648766 3.870787 34 H 2.647583 4.610458 5.110172 6.051156 4.137416 35 H 6.406698 4.867427 5.732645 4.897981 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580596 37 H 7.008956 4.632463 5.935245 5.357781 7.592185 38 H 3.678261 5.671203 5.128457 5.624171 3.141221 39 H 4.690865 7.285081 3.373465 7.429856 4.283893 40 H 5.049442 8.513265 2.162546 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847409 5.545497 42 H 1.081154 6.944902 5.170807 8.200657 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471832 44 H 3.135867 8.483305 6.223466 8.496760 1.081442 45 H 9.012283 2.731842 11.352537 2.165178 9.437365 46 H 7.364622 4.040698 8.865439 2.146876 7.025976 47 H 10.744829 5.071702 13.204326 3.408799 10.789339 48 H 9.427057 5.900527 11.158074 3.409678 8.775943 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520686 8.393764 33 H 5.727764 4.960266 6.829743 6.197982 7.037622 34 H 7.077644 6.511637 8.297125 7.818500 8.630013 35 H 6.236091 4.686399 7.176640 5.873434 7.026260 36 H 7.691760 6.364644 8.751139 7.605350 8.718685 37 H 6.518116 5.549350 7.615843 6.801286 7.744493 38 H 6.947433 5.280459 7.802320 6.356128 7.549514 39 H 8.816791 7.033954 9.704064 8.110289 9.394676 40 H 11.152614 10.246974 12.390327 11.578502 12.591278 41 H 11.227045 9.502888 12.162335 10.583589 11.874608 42 H 9.177493 8.521180 10.292817 9.710300 10.540672 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614928 8.149968 10.323761 8.968878 10.031441 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354984 3.255476 0.000000 34 H 9.991107 2.608151 1.779345 0.000000 35 H 8.268172 3.059467 4.258615 4.745711 0.000000 36 H 9.998106 2.498180 4.714950 4.529435 1.776223 37 H 9.053876 2.475426 4.853185 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313184 4.529720 4.582422 3.541087 40 H 13.949172 4.494020 6.149578 4.651186 6.446164 41 H 13.019940 5.800371 6.602956 6.118750 5.556934 42 H 11.811255 4.913819 3.583905 2.548084 6.842507 43 H 6.635638 5.145359 4.667422 5.392693 5.923644 44 H 11.008153 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841624 5.918596 7.088674 6.704762 46 H 4.597874 5.574039 4.486479 6.013999 3.823022 47 H 2.675311 8.954791 7.711379 9.131675 8.198075 48 H 2.675982 8.049681 6.697039 8.348053 6.086826 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186386 4.509242 5.359049 4.690389 43 H 6.815657 5.592482 6.666628 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005256 6.735958 7.466512 9.319497 11.188411 46 H 5.530249 4.930968 4.381856 6.019714 9.493505 47 H 9.738503 8.532581 8.828263 10.760035 13.291498 48 H 7.848826 7.210272 6.450152 8.087606 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166837 9.292444 0.000000 45 H 11.663852 9.210691 2.258234 10.080991 0.000000 46 H 8.486106 7.979983 4.793832 7.412996 4.297529 47 H 13.212371 11.098830 4.705960 11.244855 2.453101 48 H 10.529126 10.123531 6.345221 8.946800 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686720325 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3553. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3594 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3553. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 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 0.000000552 -0.000002856 -0.000001925 2 9 0.000000382 -0.000002059 -0.000000408 3 9 -0.000000234 0.000001374 0.000000283 4 8 -0.000000257 0.000001335 0.000000580 5 7 0.000000130 -0.000000889 0.000002798 6 7 0.000000058 -0.000000253 -0.000001316 7 7 -0.000000174 0.000000417 0.000003465 8 7 0.000000058 -0.000000931 0.000004950 9 7 -0.000000413 0.000002033 -0.000000563 10 6 0.000000017 0.000000102 0.000000158 11 6 0.000000117 -0.000000356 -0.000001454 12 6 0.000000205 -0.000001207 0.000001273 13 6 -0.000000050 0.000000437 0.000000187 14 6 -0.000000116 0.000000982 -0.000002542 15 6 0.000000268 -0.000000951 -0.000001582 16 6 0.000000106 -0.000000653 -0.000000053 17 6 -0.000000392 0.000001848 0.000000465 18 6 0.000000229 -0.000001120 -0.000001546 19 6 0.000000038 -0.000000370 -0.000000098 20 6 -0.000000405 0.000002184 0.000000574 21 6 0.000000147 -0.000001582 0.000003677 22 6 0.000000516 -0.000002587 -0.000001861 23 6 -0.000000203 0.000001072 0.000000226 24 6 0.000000126 -0.000000473 -0.000001308 25 6 -0.000000163 0.000000299 0.000004837 26 6 0.000000217 -0.000001280 -0.000001601 27 6 -0.000000193 0.000000992 -0.000000833 28 6 0.000000119 -0.000000678 -0.000001270 29 6 -0.000000392 0.000001660 -0.000000734 30 6 -0.000000200 0.000000818 -0.000000915 31 6 -0.000000011 0.000001594 -0.000000832 32 1 0.000000259 -0.000001210 -0.000001816 33 1 0.000000219 -0.000001334 0.000001312 34 1 0.000000373 -0.000002230 0.000000932 35 1 -0.000000285 0.000001858 -0.000002215 36 1 -0.000000206 0.000001437 -0.000002523 37 1 -0.000000030 0.000000641 -0.000003691 38 1 -0.000000319 0.000001420 0.000001695 39 1 -0.000000501 0.000002707 0.000000748 40 1 0.000000237 -0.000001239 -0.000000307 41 1 -0.000000614 0.000003298 0.000000813 42 1 0.000000406 -0.000002667 0.000003361 43 1 0.000000683 -0.000003498 -0.000002026 44 1 -0.000000344 0.000001148 0.000005656 45 1 0.000000497 -0.000002411 -0.000001957 46 1 -0.000000272 0.000001630 -0.000000670 47 1 0.000000300 -0.000001260 -0.000001600 48 1 -0.000000484 0.000002809 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000027 Search for a local minimum. Step number 184 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 184 DE= 2.41D-11 DEPred=-5.29D-12 R=-4.55D+00 Trust test=-4.55D+00 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.16302938D-12. 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=T Rises=F RFO-DIIS coefs: 0.47132 0.52868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001130 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 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D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.667153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717537 2.571035 2 9 0 -3.569023 -1.119701 1.742115 3 9 0 -7.011744 -1.113246 -1.426516 4 8 0 -0.871375 0.273071 -1.265548 5 7 0 -2.120335 2.042580 0.712822 6 7 0 1.547398 -1.021879 0.237515 7 7 0 -1.811955 2.737055 -0.404594 8 7 0 -3.473022 3.764845 0.721314 9 7 0 8.646057 0.961547 -1.665550 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888443 -1.567463 0.262996 12 6 0 -1.430079 0.804262 1.015054 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806239 -2.524834 -0.929121 15 6 0 0.476070 -1.387610 0.873744 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518170 -0.259371 -1.770198 18 6 0 2.649625 -0.972637 1.061987 19 6 0 -5.304878 -1.123493 0.181519 20 6 0 -4.850655 -0.472849 -2.110422 21 6 0 -3.111920 2.667142 1.367510 22 6 0 2.402368 -1.318555 2.368226 23 6 0 -5.723342 -0.901796 -1.122337 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653400 3.757819 -0.355654 26 6 0 5.123523 -0.588458 1.258140 27 6 0 4.012542 -0.142341 -0.838916 28 6 0 6.332665 -0.196581 0.707988 29 6 0 5.216846 0.251259 -1.400589 30 6 0 6.386796 0.227265 -0.628477 31 6 0 7.632068 0.631915 -1.200415 32 1 0 -1.531290 -2.011219 1.029341 33 1 0 -0.370856 1.027311 1.166618 34 1 0 -1.849760 0.411550 1.941051 35 1 0 -0.150371 -2.115428 -1.698761 36 1 0 -1.797037 -2.688992 -1.360409 37 1 0 -0.407147 -3.490116 -0.606783 38 1 0 -1.063172 1.229319 -1.327837 39 1 0 -2.812913 0.067727 -2.525795 40 1 0 -5.990691 -1.460199 0.949696 41 1 0 -5.210849 -0.312616 -3.120348 42 1 0 -3.526584 2.297223 2.294930 43 1 0 3.085494 -1.356981 3.204657 44 1 0 -2.666595 4.519257 -1.123477 45 1 0 5.103898 -0.920152 2.290962 46 1 0 3.102754 -0.125601 -1.428295 47 1 0 7.237925 -0.218723 1.305249 48 1 0 5.258022 0.578617 -2.434086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803029 7 N 5.937854 4.750812 6.550339 2.774373 1.351300 8 N 7.162858 4.990997 6.397773 4.786301 2.189984 9 N 9.353281 12.851146 15.796475 9.550681 11.078830 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107907 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143440 5.873026 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636242 11.137370 5.196569 6.605746 25 C 7.079819 5.387875 6.623381 4.018331 2.089938 26 C 4.704442 8.722202 12.439754 6.561252 7.726138 27 C 4.975674 8.068277 11.082545 4.920084 6.692828 28 C 6.079267 9.998250 13.545096 7.484224 8.744545 29 C 6.293515 9.431204 12.304509 6.089757 7.842803 30 C 6.767552 10.322421 13.489059 7.286220 8.801462 31 C 8.192396 11.712860 14.749167 8.511261 10.037919 32 H 2.768476 2.335639 6.072311 3.304540 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939519 2.532281 5.194759 36 H 4.783737 3.902341 5.447982 3.104781 5.175962 37 H 3.818125 4.597135 7.066978 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461615 6.134069 4.881017 2.132005 43 H 2.447238 6.817473 11.111317 6.188426 6.698277 44 H 8.013477 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692561 12.674608 7.055241 7.966043 46 H 4.905847 7.453344 10.162603 3.997390 6.046986 47 H 6.778647 10.853236 14.536704 8.521244 9.645801 48 H 7.116990 9.911694 12.426775 6.247267 8.153917 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612265 10.682343 12.666005 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578369 2.428357 3.609010 10.427793 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026470 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928538 2.577940 17 C 5.502028 3.708721 4.733285 12.225793 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226301 3.868046 20 C 6.837348 4.737830 5.279646 13.580009 3.844457 21 C 6.049381 2.198897 1.323978 12.262077 3.605416 22 C 2.314934 6.472790 7.941881 7.775208 4.817180 23 C 7.397789 5.390301 5.499140 14.499888 4.333218 24 C 2.453921 6.697910 8.592402 5.395663 5.551380 25 C 6.390936 1.323776 1.353400 11.713781 4.126992 26 C 3.744088 7.869217 9.650908 4.833086 6.837456 27 C 2.830058 6.511860 8.586856 4.834392 5.615301 28 C 4.878651 8.728052 10.575659 3.510944 7.937044 29 C 4.215342 7.521651 9.610493 3.512008 6.907441 30 C 5.072482 8.577219 10.561838 2.592093 7.972804 31 C 6.467294 9.708477 11.697493 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956706 2.732892 4.161229 9.451466 2.160266 34 H 4.061704 3.303249 3.920119 11.111807 2.194169 35 H 2.797755 5.289832 7.174565 9.319121 2.831702 36 H 4.064219 5.509608 6.985307 11.066966 2.767779 37 H 3.259644 6.386863 7.987358 10.143903 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934198 39 H 5.275930 3.553409 4.964690 11.525924 2.708999 40 H 7.584333 6.075596 5.804473 15.064486 4.730885 41 H 7.579723 5.313030 5.865501 13.991203 4.713961 42 H 6.402709 3.228132 2.152452 12.870222 4.015213 43 H 3.358863 7.332996 8.684137 7.746892 5.836768 44 H 7.093252 2.103200 2.150051 11.871278 4.960903 45 H 4.108002 8.274672 9.898310 5.633974 7.127683 46 H 2.448952 5.779025 7.937079 5.653882 4.836758 47 H 5.845272 9.672668 11.442647 3.493067 8.914858 48 H 4.844354 7.665655 9.815281 3.495149 7.235758 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570822 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704361 8.343392 6.610276 4.731303 27 C 5.221575 5.827125 7.066218 5.376343 4.121958 28 C 7.363541 7.833018 9.447713 7.685365 5.978773 29 C 6.584058 7.093853 8.336228 6.648799 5.507580 30 C 7.546183 8.008599 9.450229 7.707412 6.308817 31 C 8.920648 9.330623 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939327 6.406794 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359230 6.877092 8.609982 6.919080 4.862491 46 H 4.568269 5.232702 6.222545 4.613645 3.713693 47 H 8.303207 8.732983 10.430749 8.661358 6.875694 48 H 7.046910 7.528491 8.586659 6.976502 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309841 6.821784 4.537020 4.997875 22 C 6.661480 7.300766 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271657 9.174084 25 C 4.907325 4.345869 7.246308 5.580869 5.079931 26 C 9.131703 9.162859 2.511223 10.497472 10.528286 27 C 8.122984 7.588980 2.482009 9.424344 8.960035 28 C 10.328025 10.157967 3.780524 11.686263 11.536308 29 C 9.444117 8.757731 3.762024 10.728452 10.118437 30 C 10.474152 9.982420 4.273626 11.797283 11.356348 31 C 11.819740 11.200306 5.702437 13.128434 12.564514 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624092 5.471833 5.749615 34 H 2.893107 4.123966 4.788862 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575691 4.996019 36 H 3.357623 3.005542 5.346651 4.139236 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802240 7.096315 4.396605 5.369692 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794191 4.896807 7.949802 6.364290 5.537626 45 H 9.253810 9.553518 2.745285 10.622321 10.893364 46 H 7.362255 6.631095 2.669138 8.618327 7.990156 47 H 11.258330 11.187207 4.656185 12.625501 12.564440 48 H 9.784766 8.841070 4.629541 11.014237 10.168367 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810701 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934570 0.000000 26 C 8.856264 3.028204 11.109426 1.403498 9.054003 27 C 7.969911 3.776493 9.769572 1.403040 7.738189 28 C 9.891212 4.411627 12.214529 2.425657 9.875119 29 C 9.103143 4.958787 11.004302 2.426308 8.679206 30 C 10.008126 5.219718 12.172680 2.803571 9.708985 31 C 11.232528 6.624900 13.443413 4.232401 10.783124 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648774 3.870787 34 H 2.647582 4.610459 5.110172 6.051163 4.137416 35 H 6.406697 4.867428 5.732641 4.897979 6.524118 36 H 6.152936 5.780641 4.320488 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357777 7.592185 38 H 3.678260 5.671199 5.128457 5.624173 3.141222 39 H 4.690862 7.285078 3.373465 7.429855 4.283892 40 H 5.049438 8.513267 2.162547 9.985748 6.330020 41 H 5.781464 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944904 5.170801 8.200668 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471829 44 H 3.135867 8.483303 6.223466 8.496767 1.081442 45 H 9.012275 2.731842 11.352536 2.165178 9.437354 46 H 7.364653 4.040699 8.865442 2.146876 7.026010 47 H 10.744830 5.071702 13.204325 3.408799 10.789336 48 H 9.427089 5.900527 11.158076 3.409678 8.775978 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520685 8.393763 33 H 5.727765 4.960286 6.829747 6.198002 7.037635 34 H 7.077646 6.511652 8.297129 7.818515 8.630023 35 H 6.236093 4.686390 7.176641 5.873425 7.026256 36 H 7.691761 6.364636 8.751139 7.605343 8.718681 37 H 6.518118 5.549336 7.615842 6.801272 7.744485 38 H 6.947430 5.280470 7.802319 6.356140 7.549519 39 H 8.816788 7.033955 9.704062 8.110290 9.394675 40 H 11.152615 10.246978 12.390329 11.578506 12.591281 41 H 11.227043 9.502887 12.162333 10.583588 11.874606 42 H 9.177496 8.521202 10.292824 9.710324 10.540690 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614926 8.149991 10.323763 8.968904 10.031456 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354998 3.255475 0.000000 34 H 9.991119 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776222 37 H 9.053867 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313186 4.529720 4.582422 3.541085 40 H 13.949175 4.494021 6.149578 4.651186 6.446160 41 H 13.019939 5.800373 6.602955 6.118750 5.556931 42 H 11.811275 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667420 5.392693 5.923645 44 H 11.008171 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841625 5.918589 7.088669 6.704768 46 H 4.597874 5.574037 4.486507 6.014019 3.823007 47 H 2.675311 8.954792 7.711379 9.131676 8.198077 48 H 2.675983 8.049679 6.697064 8.348072 6.086813 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943000 6.141592 6.058144 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359045 4.690384 43 H 6.815657 5.592484 6.666624 8.346201 9.352681 44 H 7.264374 8.337994 3.665573 4.669478 7.148535 45 H 8.005261 6.735967 7.466504 9.319493 11.188411 46 H 5.530238 4.930947 4.381876 6.019717 9.493510 47 H 9.738505 8.532584 8.828260 10.760032 13.291499 48 H 7.848815 7.210253 6.450170 8.087608 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609230 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663849 9.210686 2.258232 10.080979 0.000000 46 H 8.486107 7.980012 4.793833 7.413030 4.297529 47 H 13.212369 11.098833 4.705960 11.244851 2.453101 48 H 10.529126 10.123562 6.345222 8.946837 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685048506 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2820 2628. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 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 0.000000570 -0.000002852 -0.000001982 2 9 0.000000378 -0.000002042 -0.000000462 3 9 -0.000000277 0.000001368 0.000000274 4 8 -0.000000263 0.000001368 0.000000578 5 7 0.000000082 -0.000000867 0.000002774 6 7 0.000000092 -0.000000231 -0.000001359 7 7 -0.000000155 0.000000351 0.000003526 8 7 0.000000041 -0.000000886 0.000004964 9 7 -0.000000352 0.000002061 -0.000000576 10 6 -0.000000038 0.000000085 0.000000170 11 6 0.000000087 -0.000000326 -0.000001463 12 6 0.000000165 -0.000001158 0.000001276 13 6 -0.000000105 0.000000412 0.000000194 14 6 -0.000000116 0.000000974 -0.000002545 15 6 0.000000197 -0.000001004 -0.000001501 16 6 0.000000134 -0.000000655 -0.000000072 17 6 -0.000000324 0.000001845 0.000000548 18 6 0.000000231 -0.000001139 -0.000001500 19 6 0.000000106 -0.000000364 -0.000000046 20 6 -0.000000413 0.000002190 0.000000537 21 6 0.000000249 -0.000001655 0.000003691 22 6 0.000000524 -0.000002589 -0.000001847 23 6 -0.000000199 0.000001074 0.000000236 24 6 0.000000126 -0.000000469 -0.000001322 25 6 -0.000000176 0.000000298 0.000004795 26 6 0.000000268 -0.000001286 -0.000001584 27 6 -0.000000149 0.000001017 -0.000000875 28 6 0.000000157 -0.000000636 -0.000001405 29 6 -0.000000269 0.000001671 -0.000000673 30 6 -0.000000133 0.000000850 -0.000000948 31 6 -0.000000299 0.000001492 -0.000000727 32 1 0.000000264 -0.000001203 -0.000001825 33 1 0.000000211 -0.000001327 0.000001314 34 1 0.000000385 -0.000002231 0.000000929 35 1 -0.000000283 0.000001857 -0.000002217 36 1 -0.000000198 0.000001439 -0.000002521 37 1 -0.000000028 0.000000641 -0.000003688 38 1 -0.000000290 0.000001419 0.000001670 39 1 -0.000000513 0.000002699 0.000000738 40 1 0.000000223 -0.000001237 -0.000000316 41 1 -0.000000620 0.000003298 0.000000799 42 1 0.000000399 -0.000002662 0.000003363 43 1 0.000000681 -0.000003494 -0.000002031 44 1 -0.000000344 0.000001151 0.000005644 45 1 0.000000490 -0.000002432 -0.000001956 46 1 -0.000000284 0.000001648 -0.000000666 47 1 0.000000271 -0.000001282 -0.000001605 48 1 -0.000000504 0.000002820 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000010 Search for a local minimum. Step number 185 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 185 DE= -2.86D-11 DEPred=-4.67D-12 R= 6.14D+00 Trust test= 6.14D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.85070097D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11273 D9 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98393 0.00000 0.00000 0.00000 0.00000 -0.98393 D11 1.10237 0.00000 0.00000 0.00000 0.00000 1.10237 D12 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D13 2.12291 0.00000 0.00000 0.00000 0.00000 2.12292 D14 -2.07397 0.00000 0.00000 0.00000 0.00000 -2.07396 D15 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D16 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D17 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D18 -3.11399 0.00000 0.00000 -0.00000 -0.00000 -3.11399 D19 0.03452 0.00000 0.00000 -0.00000 -0.00000 0.03452 D20 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D21 -3.11951 0.00000 0.00000 0.00000 0.00000 -3.11951 D22 0.00394 0.00000 0.00000 -0.00000 -0.00000 0.00394 D23 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13452 D24 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D25 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D26 0.00714 0.00000 0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 0.00000 0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 0.00000 0.00000 1.25047 D32 -2.98445 0.00000 0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 0.00000 0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 0.00000 0.00000 -0.81974 D35 1.22853 0.00000 0.00000 0.00000 0.00000 1.22853 D36 1.17730 0.00000 0.00000 0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 0.00000 0.00000 -2.93653 D38 -0.88826 0.00000 0.00000 0.00000 0.00000 -0.88826 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 -0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09630 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 0.00000 0.00000 0.00000 0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 0.00000 0.00000 0.00000 0.00000 -3.06429 D57 -1.07144 -0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 -0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02029 -0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 0.00000 0.00000 0.00000 0.00000 1.06248 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 0.00000 0.00000 0.00001 0.00001 1.93419 D64 -1.23864 0.00000 0.00000 0.00000 0.00000 -1.23864 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94279 0.00000 0.00000 0.00000 0.00000 0.94280 D67 -0.10385 0.00000 0.00000 0.00001 0.00001 -0.10384 D68 3.00651 0.00000 0.00000 0.00000 0.00000 3.00651 D69 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13852 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05957 0.00000 0.00000 0.00003 0.00003 -3.05954 D90 0.08258 0.00000 0.00000 0.00003 0.00003 0.08261 D91 0.08556 0.00000 0.00000 0.00003 0.00003 0.08559 D92 -3.05547 0.00000 0.00000 0.00003 0.00003 -3.05544 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.784482D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717543 2.571036 2 9 0 -3.569021 -1.119694 1.742120 3 9 0 -7.011747 -1.113247 -1.426505 4 8 0 -0.871375 0.273062 -1.265554 5 7 0 -2.120329 2.042581 0.712810 6 7 0 1.547396 -1.021881 0.237517 7 7 0 -1.811950 2.737049 -0.404610 8 7 0 -3.473009 3.764852 0.721299 9 7 0 8.646051 0.961568 -1.665541 10 6 0 -1.558781 -0.215590 -0.141355 11 6 0 -0.888445 -1.567466 0.262999 12 6 0 -1.430075 0.804263 1.015047 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806242 -2.524841 -0.929116 15 6 0 0.476068 -1.387613 0.873746 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518173 -0.259379 -1.770197 18 6 0 2.649624 -0.972640 1.061988 19 6 0 -5.304878 -1.123489 0.181527 20 6 0 -4.850659 -0.472856 -2.110418 21 6 0 -3.111909 2.667150 1.367499 22 6 0 2.402367 -1.318560 2.368227 23 6 0 -5.723345 -0.901798 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653391 3.757817 -0.355672 26 6 0 5.123527 -0.588490 1.258132 27 6 0 4.012534 -0.142305 -0.838903 28 6 0 6.332668 -0.196607 0.707982 29 6 0 5.216836 0.251300 -1.400575 30 6 0 6.386792 0.227276 -0.628471 31 6 0 7.632063 0.631931 -1.200408 32 1 0 -1.531292 -2.011219 1.029345 33 1 0 -0.370852 1.027311 1.166609 34 1 0 -1.849756 0.411555 1.941047 35 1 0 -0.150373 -2.115439 -1.698756 36 1 0 -1.797040 -2.688999 -1.360403 37 1 0 -0.407151 -3.490122 -0.606774 38 1 0 -1.063171 1.229310 -1.327846 39 1 0 -2.812916 0.067715 -2.525797 40 1 0 -5.990691 -1.460191 0.949706 41 1 0 -5.210854 -0.312627 -3.120344 42 1 0 -3.526571 2.297237 2.294922 43 1 0 3.085494 -1.356985 3.204658 44 1 0 -2.666586 4.519251 -1.123499 45 1 0 5.103906 -0.920215 2.290944 46 1 0 3.102741 -0.125542 -1.428274 47 1 0 7.237932 -0.218774 1.305235 48 1 0 5.258007 0.578686 -2.434063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081996 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803024 7 N 5.937861 4.750812 6.550339 2.774372 1.351300 8 N 7.162865 4.991000 6.397779 4.786301 2.189984 9 N 9.353281 12.851139 15.796475 9.550677 11.078812 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678392 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481341 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832685 6.107912 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143444 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196569 6.605739 25 C 7.079826 5.387877 6.623384 4.018331 2.089938 26 C 4.704441 8.722202 12.439755 6.561258 7.726147 27 C 4.975674 8.068267 11.082543 4.920074 6.692798 28 C 6.079266 9.998248 13.545097 7.484228 8.744549 29 C 6.293515 9.431195 12.304507 6.089747 7.842772 30 C 6.767551 10.322415 13.489059 7.286218 8.801447 31 C 8.192396 11.712854 14.749168 8.511257 10.037903 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280476 3.894756 7.443636 2.595156 2.073012 34 H 3.418389 2.310880 6.349139 3.355398 2.059616 35 H 4.381663 4.951595 6.939522 2.532280 5.194758 36 H 4.783734 3.902344 5.447985 3.104779 5.175962 37 H 3.818120 4.597136 7.066979 3.848513 5.940294 38 H 5.212534 4.606712 6.393971 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323782 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871826 3.461620 6.134075 4.881019 2.132005 43 H 2.447239 6.817470 11.111316 6.188429 6.698279 44 H 8.013484 6.389355 7.120202 4.612276 3.131186 45 H 4.435788 8.692564 12.674610 7.055252 7.966068 46 H 4.905846 7.453331 10.162599 3.997369 6.046938 47 H 6.778647 10.853237 14.536706 8.521251 9.645814 48 H 7.116989 9.911681 12.426773 6.247251 8.153873 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682325 12.665978 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427780 1.547233 13 C 4.673094 3.425791 4.413727 11.829573 1.535099 14 C 3.026472 5.382754 7.028211 10.101644 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695328 12.928534 2.577940 17 C 5.502028 3.708720 4.733289 12.225792 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853257 5.239071 5.248141 14.226298 3.868046 20 C 6.837349 4.737829 5.279650 13.580010 3.844457 21 C 6.049375 2.198897 1.323978 12.262054 3.605418 22 C 2.314934 6.472794 7.941882 7.775207 4.817182 23 C 7.397789 5.390300 5.499145 14.499887 4.333218 24 C 2.453921 6.697904 8.592392 5.395663 5.551378 25 C 6.390930 1.323776 1.353400 11.713758 4.126992 26 C 3.744087 7.869228 9.650917 4.833085 6.837460 27 C 2.830059 6.511828 8.586819 4.834392 5.615291 28 C 4.878651 8.728058 10.575662 3.510943 7.937046 29 C 4.215343 7.521617 9.610453 3.512008 6.907431 30 C 5.072482 8.577205 10.561818 2.592093 7.972800 31 C 6.467294 9.708460 11.697469 1.163263 9.290398 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451451 2.160266 34 H 4.061699 3.303249 3.920119 11.111793 2.194169 35 H 2.797757 5.289829 7.174566 9.319128 2.831702 36 H 4.064220 5.509606 6.985309 11.066973 2.767778 37 H 3.259647 6.386861 7.987360 10.143914 3.502204 38 H 3.785932 1.919978 4.054046 9.718781 1.934199 39 H 5.275931 3.553409 4.964693 11.525925 2.708999 40 H 7.584332 6.075596 5.804477 15.064482 4.730885 41 H 7.579724 5.313030 5.865506 13.991205 4.713961 42 H 6.402703 3.228132 2.152452 12.870198 4.015215 43 H 3.358864 7.333000 8.684138 7.746890 5.836769 44 H 7.093247 2.103200 2.150051 11.871254 4.960903 45 H 4.108000 8.274700 9.898339 5.633974 7.127691 46 H 2.448955 5.778971 7.937022 5.653883 4.836740 47 H 5.845271 9.672684 11.442662 3.493067 8.914863 48 H 4.844356 7.665605 9.815223 3.495149 7.235743 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821707 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806241 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570816 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171911 6.704367 8.343394 6.610270 4.731302 27 C 5.221576 5.827101 7.066211 5.376357 4.121959 28 C 7.363540 7.833020 9.447715 7.685362 5.978773 29 C 6.584059 7.093830 8.336221 6.648812 5.507581 30 C 7.546184 8.008588 9.450227 7.707417 6.308817 31 C 8.920648 9.330610 10.749539 9.013534 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616223 6.467612 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359227 6.877111 8.609988 6.919065 4.862489 46 H 4.568272 5.232664 6.222533 4.613669 3.713695 47 H 8.303205 8.732992 10.430753 8.661351 6.875693 48 H 7.046913 7.528458 8.586649 6.976522 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309844 6.821779 4.537024 4.997879 22 C 6.661479 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271655 9.174085 25 C 4.907326 4.345870 7.246305 5.580871 5.079932 26 C 9.131704 9.162863 2.511223 10.497473 10.528289 27 C 8.122977 7.588976 2.482009 9.424339 8.960033 28 C 10.328025 10.157971 3.780524 11.686263 11.536311 29 C 9.444110 8.757728 3.762024 10.728447 10.118435 30 C 10.474148 9.982420 4.273626 11.797280 11.356349 31 C 11.819736 11.200306 5.702437 13.128431 12.564514 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624089 5.471832 5.749616 34 H 2.893106 4.123966 4.788858 4.170148 5.118785 35 H 4.556735 3.846055 4.094836 5.575694 4.996022 36 H 3.357626 3.005542 5.346651 4.139239 3.846869 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225501 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706032 4.802245 7.096309 4.396611 5.369697 43 H 7.580031 8.340404 2.220076 8.921445 9.592405 44 H 5.794192 4.896808 7.949800 6.364291 5.537628 45 H 9.253813 9.553524 2.745284 10.622324 10.893369 46 H 7.362244 6.631087 2.669138 8.618319 7.990151 47 H 11.258332 11.187212 4.656184 12.625502 12.564444 48 H 9.784756 8.841063 4.629541 11.014230 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075060 8.853523 0.000000 24 C 7.810692 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632441 7.934561 0.000000 26 C 8.856272 3.028204 11.109427 1.403498 9.054015 27 C 7.969877 3.776492 9.769569 1.403040 7.738153 28 C 9.891213 4.411627 12.214531 2.425657 9.875124 29 C 9.103107 4.958786 11.004300 2.426308 8.679168 30 C 10.008107 5.219717 12.172679 2.803571 9.708967 31 C 11.232507 6.624899 13.443413 4.232401 10.783103 32 H 4.949731 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648766 3.870786 34 H 2.647583 4.610460 5.110172 6.051156 4.137416 35 H 6.406698 4.867427 5.732644 4.897981 6.524117 36 H 6.152939 5.780640 4.320490 6.397098 6.580597 37 H 7.008957 4.632462 5.935246 5.357781 7.592185 38 H 3.678260 5.671203 5.128458 5.624171 3.141221 39 H 4.690865 7.285081 3.373465 7.429856 4.283893 40 H 5.049443 8.513265 2.162547 9.985745 6.330022 41 H 5.781468 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944903 5.170808 8.200657 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471832 44 H 3.135867 8.483306 6.223468 8.496759 1.081442 45 H 9.012301 2.731843 11.352539 2.165178 9.437384 46 H 7.364601 4.040697 8.865436 2.146876 7.025952 47 H 10.744843 5.071702 13.204328 3.408799 10.789353 48 H 9.427038 5.900526 11.158072 3.409678 8.775921 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727773 4.960257 6.829750 6.197974 7.037621 34 H 7.077651 6.511630 8.297130 7.818494 8.630012 35 H 6.236087 4.686405 7.176637 5.873440 7.026261 36 H 7.691755 6.364649 8.751136 7.605355 8.718686 37 H 6.518109 5.549358 7.615837 6.801293 7.744494 38 H 6.947438 5.280451 7.802324 6.356121 7.549513 39 H 8.816793 7.033952 9.704066 8.110287 9.394676 40 H 11.152615 10.246972 12.390328 11.578501 12.591277 41 H 11.227046 9.502887 12.162336 10.583588 11.874608 42 H 9.177502 8.521169 10.292824 9.710290 10.540671 43 H 2.921151 4.322642 4.257229 5.323285 5.301069 44 H 9.614938 8.149953 10.323769 8.968864 10.031439 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354983 3.255477 0.000000 34 H 9.991106 2.608152 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053877 2.475426 4.853185 4.878073 1.774293 38 H 8.716662 4.034416 2.596616 3.460217 3.486849 39 H 10.543842 4.313184 4.529720 4.582422 3.541087 40 H 13.949172 4.494019 6.149577 4.651185 6.446163 41 H 13.019941 5.800371 6.602956 6.118749 5.556933 42 H 11.811253 4.913819 3.583904 2.548084 6.842507 43 H 6.635637 5.145360 4.667422 5.392694 5.923644 44 H 11.008149 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841621 5.918611 7.088686 6.704753 46 H 4.597874 5.574041 4.486461 6.013986 3.823035 47 H 2.675311 8.954790 7.711389 9.131684 8.198069 48 H 2.675982 8.049683 6.697026 8.348043 6.086835 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417850 0.000000 40 H 4.943003 6.141594 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359049 4.690390 43 H 6.815657 5.592482 6.666628 8.346204 9.352678 44 H 7.264372 8.337993 3.665571 4.669478 7.148537 45 H 8.005248 6.735944 7.466521 9.319500 11.188413 46 H 5.530259 4.930984 4.381840 6.019710 9.493502 47 H 9.738498 8.532572 8.828271 10.760038 13.291500 48 H 7.848834 7.210285 6.450141 8.087602 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484547 7.609229 0.000000 44 H 5.814442 4.166837 9.292444 0.000000 45 H 11.663853 9.210709 2.258236 10.081010 0.000000 46 H 8.486104 7.979964 4.793830 7.412970 4.297529 47 H 13.212374 11.098843 4.705961 11.244870 2.453101 48 H 10.529125 10.123514 6.345219 8.946776 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686771279 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1622 718. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3382 2498. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0073 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 0.000000508 -0.000002829 -0.000001926 2 9 0.000000394 -0.000002075 -0.000000329 3 9 -0.000000162 0.000001383 0.000000306 4 8 -0.000000222 0.000001276 0.000000567 5 7 0.000000114 -0.000000996 0.000002952 6 7 -0.000000002 -0.000000210 -0.000001304 7 7 -0.000000101 0.000000494 0.000003275 8 7 0.000000130 -0.000001090 0.000004952 9 7 -0.000000369 0.000002046 -0.000000586 10 6 0.000000059 0.000000099 0.000000151 11 6 0.000000120 -0.000000361 -0.000001436 12 6 0.000000253 -0.000001300 0.000001284 13 6 0.000000011 0.000000471 0.000000151 14 6 -0.000000103 0.000000981 -0.000002559 15 6 0.000000336 -0.000000987 -0.000001603 16 6 -0.000000007 -0.000000669 -0.000000058 17 6 -0.000000450 0.000001845 0.000000396 18 6 0.000000158 -0.000001150 -0.000001618 19 6 0.000000031 -0.000000370 -0.000000115 20 6 -0.000000426 0.000002171 0.000000625 21 6 0.000000011 -0.000001390 0.000003668 22 6 0.000000522 -0.000002612 -0.000001793 23 6 -0.000000223 0.000001082 0.000000185 24 6 0.000000162 -0.000000458 -0.000001289 25 6 -0.000000250 0.000000392 0.000004925 26 6 0.000000332 -0.000001265 -0.000001577 27 6 -0.000000183 0.000001027 -0.000000946 28 6 0.000000120 -0.000000632 -0.000001399 29 6 -0.000000243 0.000001653 -0.000000652 30 6 -0.000000087 0.000000856 -0.000000966 31 6 -0.000000314 0.000001493 -0.000000690 32 1 0.000000256 -0.000001193 -0.000001813 33 1 0.000000235 -0.000001328 0.000001308 34 1 0.000000365 -0.000002222 0.000000939 35 1 -0.000000289 0.000001857 -0.000002213 36 1 -0.000000206 0.000001440 -0.000002518 37 1 -0.000000038 0.000000649 -0.000003688 38 1 -0.000000352 0.000001441 0.000001708 39 1 -0.000000484 0.000002712 0.000000755 40 1 0.000000243 -0.000001237 -0.000000309 41 1 -0.000000611 0.000003298 0.000000817 42 1 0.000000439 -0.000002664 0.000003323 43 1 0.000000701 -0.000003497 -0.000002012 44 1 -0.000000329 0.000001126 0.000005656 45 1 0.000000486 -0.000002417 -0.000001951 46 1 -0.000000285 0.000001625 -0.000000661 47 1 0.000000260 -0.000001269 -0.000001601 48 1 -0.000000513 0.000002801 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 186 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 186 DE= 4.68D-11 DEPred=-1.78D-12 R=-2.62D+01 Trust test=-2.62D+01 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.86220524D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006674 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 -0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10625 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00414 D4 3.13422 0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80053 0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11273 0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00000 -0.00000 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D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.936637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717554 2.571022 2 9 0 -3.569023 -1.119711 1.742109 3 9 0 -7.011745 -1.113229 -1.426520 4 8 0 -0.871375 0.273081 -1.265546 5 7 0 -2.120333 2.042574 0.712840 6 7 0 1.547398 -1.021879 0.237508 7 7 0 -1.811956 2.737059 -0.404570 8 7 0 -3.473023 3.764837 0.721349 9 7 0 8.646060 0.961536 -1.665553 10 6 0 -1.558781 -0.215585 -0.141354 11 6 0 -0.888443 -1.567465 0.262984 12 6 0 -1.430076 0.804254 1.015060 13 6 0 -3.037043 -0.461434 -0.474265 14 6 0 -0.806239 -2.524827 -0.929141 15 6 0 0.476070 -1.387617 0.873734 16 6 0 -3.968787 -0.897419 0.469179 17 6 0 -3.518171 -0.259356 -1.770198 18 6 0 2.649624 -0.972640 1.061981 19 6 0 -5.304879 -1.123490 0.181514 20 6 0 -4.850657 -0.472830 -2.110423 21 6 0 -3.111919 2.667129 1.367535 22 6 0 2.402366 -1.318569 2.368217 23 6 0 -5.723343 -0.901783 -1.122341 24 6 0 3.944637 -0.566128 0.496864 25 6 0 -2.653402 3.757822 -0.355620 26 6 0 5.123506 -0.588368 1.258165 27 6 0 4.012559 -0.142429 -0.838946 28 6 0 6.332649 -0.196495 0.708014 29 6 0 5.216864 0.251167 -1.400620 30 6 0 6.386798 0.227260 -0.628479 31 6 0 7.632071 0.631906 -1.200418 32 1 0 -1.531290 -2.011227 1.029326 33 1 0 -0.370853 1.027302 1.166624 34 1 0 -1.849756 0.411534 1.941056 35 1 0 -0.150369 -2.115416 -1.698776 36 1 0 -1.797037 -2.688979 -1.360431 37 1 0 -0.407150 -3.490112 -0.606809 38 1 0 -1.063175 1.229329 -1.327828 39 1 0 -2.812914 0.067746 -2.525793 40 1 0 -5.990692 -1.460200 0.949688 41 1 0 -5.210850 -0.312589 -3.120348 42 1 0 -3.526581 2.297202 2.294952 43 1 0 3.085492 -1.357009 3.204648 44 1 0 -2.666599 4.519267 -1.123437 45 1 0 5.103868 -0.919983 2.291013 46 1 0 3.102783 -0.125756 -1.428345 47 1 0 7.237895 -0.218567 1.305297 48 1 0 5.258053 0.578455 -2.434138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616132 4.273543 6.296976 0.000000 5 N 5.081985 3.627416 6.201763 2.933431 0.000000 6 N 2.562442 5.333963 8.719878 3.128347 4.803027 7 N 5.937852 4.750810 6.550336 2.774376 1.351300 8 N 7.162853 4.990990 6.397767 4.786302 2.189985 9 N 9.353283 12.851148 15.796475 9.550683 11.078836 10 C 3.865285 2.899302 5.673820 1.405393 2.478764 11 C 2.834074 3.094156 6.368326 2.392552 3.840873 12 C 3.678382 2.967379 6.386946 2.407376 1.449562 13 C 5.018813 2.372477 4.138826 2.419867 2.918841 14 C 3.914426 4.091809 6.383439 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305044 16 C 5.229848 1.352618 3.591635 3.738088 3.481338 17 C 6.259744 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400754 5.653840 19 C 6.535787 2.334237 2.345053 4.868300 4.521902 20 C 7.404424 4.111331 2.355448 4.135805 4.663983 21 C 5.965177 3.832677 6.107904 4.205309 1.342362 22 C 1.712523 6.007416 10.152225 5.143439 5.873020 23 C 7.496823 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636241 11.137371 5.196569 6.605743 25 C 7.079816 5.387872 6.623377 4.018334 2.089938 26 C 4.704442 8.722190 12.439749 6.561236 7.726089 27 C 4.975676 8.068291 11.082553 4.920107 6.692881 28 C 6.079268 9.998240 13.545091 7.484210 8.744505 29 C 6.293517 9.431217 12.304516 6.089776 7.842851 30 C 6.767553 10.322422 13.489060 7.286222 8.801465 31 C 8.192398 11.712862 14.749168 8.511262 10.037925 32 H 2.768475 2.335640 6.072311 3.304540 4.108581 33 H 3.280466 3.894758 7.443636 2.595154 2.073012 34 H 3.418376 2.310881 6.349142 3.355398 2.059616 35 H 4.381665 4.951597 6.939523 2.532283 5.194761 36 H 4.783737 3.902344 5.447985 3.104779 5.175961 37 H 3.818127 4.597136 7.066978 3.848514 5.940294 38 H 5.212528 4.606710 6.393967 0.977280 2.437884 39 H 6.469517 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225438 41 H 8.360010 5.195241 2.598711 4.755454 5.458152 42 H 5.871813 3.461609 6.134066 4.881018 2.132005 43 H 2.447237 6.817471 11.111316 6.188427 6.698275 44 H 8.013474 6.389351 7.120194 4.612280 3.131186 45 H 4.435790 8.692539 12.674600 7.055214 7.965957 46 H 4.905848 7.453371 10.162617 3.997438 6.047088 47 H 6.778648 10.853219 14.536695 8.521222 9.645735 48 H 7.116991 9.911715 12.426787 6.247299 8.153999 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682352 12.666017 0.000000 10 C 3.231407 2.975145 4.500260 10.384968 0.000000 11 C 2.496324 4.452800 5.943366 10.050962 1.562185 12 C 3.578365 2.428357 3.609010 10.427796 1.547233 13 C 4.673095 3.425792 4.413722 11.829577 1.535099 14 C 3.026472 5.382758 7.028209 10.101633 2.553336 15 C 1.298573 4.886929 6.493562 8.872160 2.558257 16 C 5.522450 4.315645 4.695318 12.928540 2.577940 17 C 5.502028 3.708722 4.733284 12.225794 2.548384 18 C 1.377346 5.984842 7.748970 6.865692 4.442051 19 C 6.853259 5.239069 5.248129 14.226302 3.868046 20 C 6.837349 4.737829 5.279643 13.580010 3.844457 21 C 6.049378 2.198897 1.323978 12.262085 3.605416 22 C 2.314933 6.472788 7.941876 7.775211 4.817178 23 C 7.397790 5.390298 5.499134 14.499889 4.333219 24 C 2.453921 6.697909 8.592400 5.395663 5.551379 25 C 6.390935 1.323776 1.353399 11.713794 4.126992 26 C 3.744092 7.869167 9.650850 4.833085 6.837440 27 C 2.830054 6.511921 8.586920 4.834392 5.615320 28 C 4.878653 8.728011 10.575611 3.510944 7.937031 29 C 4.215339 7.521707 9.610555 3.512008 6.907457 30 C 5.072482 8.577225 10.561845 2.592093 7.972805 31 C 6.467293 9.708485 11.697503 1.163263 9.290404 32 H 3.329280 4.968003 6.101483 10.939750 2.143730 33 H 2.956701 2.732892 4.161230 9.451469 2.160266 34 H 4.061699 3.303250 3.920118 11.111808 2.194169 35 H 2.797755 5.289836 7.174568 9.319115 2.831704 36 H 4.064219 5.509608 6.985305 11.066961 2.767777 37 H 3.259648 6.386865 7.987357 10.143900 3.502204 38 H 3.785935 1.919982 4.054048 9.718796 1.934198 39 H 5.275930 3.553411 4.964691 11.525925 2.708999 40 H 7.584334 6.075593 5.804465 15.064488 4.730885 41 H 7.579724 5.313030 5.865500 13.991204 4.713961 42 H 6.402705 3.228132 2.152452 12.870229 4.015212 43 H 3.358863 7.332997 8.684136 7.746897 5.836767 44 H 7.093253 2.103200 2.150051 11.871293 4.960904 45 H 4.108010 8.274585 9.898205 5.633973 7.127656 46 H 2.448944 5.779142 7.937199 5.653882 4.836796 47 H 5.845275 9.672599 11.442565 3.493067 8.914837 48 H 4.844349 7.665751 9.815387 3.495149 7.235785 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526524 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159113 3.104631 1.395821 3.821709 4.490068 17 C 3.572177 3.639928 1.397055 3.632397 4.921108 18 C 3.675613 4.450113 5.912661 4.279818 2.220806 19 C 4.439443 4.407390 2.451824 4.840977 5.828233 20 C 4.746622 4.806242 2.442609 4.686516 6.173819 21 C 4.908733 2.534391 3.631217 6.127584 5.436770 22 C 3.914509 4.585305 6.196899 4.756341 2.439030 23 C 5.073314 5.090304 2.798235 5.181651 6.530932 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644150 3.478341 4.238322 6.573630 6.146580 26 C 6.171917 6.704322 8.343380 6.610300 4.731306 27 C 5.221571 5.827163 7.066233 5.376316 4.121956 28 C 7.363544 7.832986 9.447703 7.685384 5.978775 29 C 6.584054 7.093886 8.336240 6.648775 5.507578 30 C 7.546183 8.008599 9.450230 7.707410 6.308817 31 C 8.920647 9.330625 10.749543 9.013525 7.719386 32 H 1.094283 2.817335 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767035 1.089875 2.829399 4.236646 3.128192 35 H 2.166450 4.186530 3.545134 1.090927 2.745892 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703022 4.013328 1.093136 2.718928 38 H 3.222308 2.409239 2.735581 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149370 5.092273 3.427713 5.616224 6.467615 41 H 5.630706 5.713423 3.427732 5.394069 7.032029 42 H 5.101403 2.874430 3.939325 6.406793 5.623074 43 H 4.948721 5.464038 7.198742 5.796342 3.499026 44 H 6.490940 4.461332 5.036470 7.288206 6.982573 45 H 6.359240 6.877025 8.609963 6.919125 4.862497 46 H 4.568261 5.232778 6.222573 4.613589 3.713689 47 H 8.303211 8.732933 10.430732 8.661388 6.875697 48 H 7.046904 7.528547 8.586681 6.976461 6.137981 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774556 4.309841 6.821778 4.537015 4.997873 22 C 6.661479 7.300765 1.373702 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470262 9.271658 9.174085 25 C 4.907321 4.345869 7.246306 5.580864 5.079929 26 C 9.131692 9.162850 2.511224 10.497464 10.528279 27 C 8.122997 7.588992 2.482009 9.424355 8.960045 28 C 10.328016 10.157959 3.780525 11.686255 11.536302 29 C 9.444129 8.757742 3.762024 10.728462 10.118446 30 C 10.474153 9.982421 4.273627 11.797284 11.356349 31 C 11.819741 11.200307 5.702438 13.128435 12.564515 32 H 2.737832 3.854099 4.308105 3.968228 4.821087 33 H 4.139579 4.492886 3.624086 5.471833 5.749615 34 H 2.893108 4.123968 4.788855 4.170151 5.118787 35 H 4.556737 3.846056 4.094836 5.575695 4.996023 36 H 3.357626 3.005541 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297254 5.496372 5.577598 38 H 4.024285 2.904975 4.934038 5.079953 4.225496 39 H 3.352230 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706022 4.802240 7.096308 4.396600 5.369691 43 H 7.580031 8.340402 2.220077 8.921446 9.592404 44 H 5.794188 4.896807 7.949800 6.364285 5.537624 45 H 9.253791 9.553503 2.745288 10.622307 10.893353 46 H 7.362280 6.631120 2.669137 8.618347 7.990175 47 H 11.258315 11.187193 4.656185 12.625488 12.564429 48 H 9.784785 8.841089 4.629541 11.014253 10.168382 21 22 23 24 25 21 C 0.000000 22 C 6.877099 0.000000 23 C 5.075052 8.853522 0.000000 24 C 7.810698 2.539042 9.808381 0.000000 25 C 2.090242 7.664843 5.632435 7.934569 0.000000 26 C 8.856210 3.028203 11.109419 1.403499 9.053948 27 C 7.969966 3.776497 9.769582 1.403040 7.738255 28 C 9.891167 4.411627 12.214523 2.425657 9.875072 29 C 9.103196 4.958790 11.004311 2.426309 8.679270 30 C 10.008130 5.219720 12.172681 2.803571 9.708992 31 C 11.232535 6.624902 13.443414 4.232401 10.783134 32 H 4.949726 4.212606 4.840852 5.688374 6.038140 33 H 3.200444 3.825922 6.132690 4.648769 3.870788 34 H 2.647582 4.610451 5.110174 6.051157 4.137416 35 H 6.406698 4.867428 5.732646 4.897980 6.524122 36 H 6.152934 5.780642 4.320491 6.397098 6.580596 37 H 7.008954 4.632468 5.935245 5.357782 7.592186 38 H 3.678261 5.671200 5.128453 5.624175 3.141224 39 H 4.690863 7.285077 3.373465 7.429855 4.283895 40 H 5.049433 8.513266 2.162546 9.985749 6.330015 41 H 5.781464 9.439142 2.145188 9.847408 5.545495 42 H 1.081154 6.944896 5.170799 8.200663 3.149823 43 H 7.614235 1.080627 9.824747 2.948850 8.471830 44 H 3.135867 8.483300 6.223461 8.496767 1.081442 45 H 9.012178 2.731839 11.352525 2.165179 9.437254 46 H 7.364759 4.040702 8.865459 2.146876 7.026136 47 H 10.744756 5.071701 13.204314 3.408799 10.789257 48 H 9.427179 5.900531 11.158090 3.409678 8.776088 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809053 6.141426 8.077006 7.520681 8.393763 33 H 5.727718 4.960331 6.829710 6.198040 7.037635 34 H 7.077608 6.511684 8.297098 7.818544 8.630022 35 H 6.236116 4.686359 7.176658 5.873398 7.026252 36 H 7.691783 6.364611 8.751156 7.605319 8.718678 37 H 6.518160 5.549297 7.615875 6.801237 7.744485 38 H 6.947403 5.280511 7.802296 6.356176 7.549524 39 H 8.816779 7.033968 9.704053 8.110301 9.394676 40 H 11.152608 10.246988 12.390322 11.578516 12.591282 41 H 11.227037 9.502896 12.162327 10.583596 11.874607 42 H 9.177443 8.521253 10.292780 9.710373 10.540692 43 H 2.921148 4.322651 4.257229 5.323294 5.301075 44 H 9.614869 8.150061 10.323715 8.968974 10.031466 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354999 3.255475 0.000000 34 H 9.991119 2.608149 1.779345 0.000000 35 H 8.268163 3.059467 4.258616 4.745711 0.000000 36 H 9.998097 2.498181 4.714950 4.529434 1.776222 37 H 9.053865 2.475426 4.853186 4.878070 1.774293 38 H 8.716676 4.034415 2.596616 3.460217 3.486852 39 H 10.543841 4.313184 4.529719 4.582423 3.541087 40 H 13.949177 4.494023 6.149579 4.651188 6.446165 41 H 13.019940 5.800373 6.602955 6.118752 5.556935 42 H 11.811280 4.913812 3.583907 2.548083 6.842505 43 H 6.635644 5.145358 4.667419 5.392688 5.923643 44 H 11.008183 6.969266 4.765359 5.189588 7.119091 45 H 4.581513 6.841636 5.918508 7.088603 6.704811 46 H 4.597874 5.574028 4.486597 6.014082 3.822942 47 H 2.675310 8.954798 7.711321 9.131627 8.198106 48 H 2.675983 8.049672 6.697129 8.348121 6.086767 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819062 0.000000 39 H 3.160634 4.704100 2.417846 0.000000 40 H 4.943004 6.141594 6.058141 4.950946 0.000000 41 H 4.516488 6.284112 4.774291 2.499650 4.300041 42 H 6.419902 7.186381 4.509242 5.359046 4.690378 43 H 6.815657 5.592484 6.666627 8.346201 9.352680 44 H 7.264373 8.337996 3.665575 4.669480 7.148529 45 H 8.005303 6.736041 7.466456 9.319478 11.188398 46 H 5.530187 4.930866 4.381959 6.019743 9.493528 47 H 9.738534 8.532636 8.828222 10.760018 13.291487 48 H 7.848775 7.210193 6.450231 8.087628 11.922276 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609226 0.000000 44 H 5.814440 4.166836 9.292443 0.000000 45 H 11.663840 9.210589 2.258221 10.080877 0.000000 46 H 8.486123 7.980109 4.793841 7.413162 4.297530 47 H 13.212359 11.098759 4.705957 11.244769 2.453099 48 H 10.529139 10.123645 6.345230 8.946957 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684567161 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2278 1876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2887 1264. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 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 0.000000715 -0.000002981 -0.000001965 2 9 0.000000400 -0.000002010 -0.000000540 3 9 -0.000000397 0.000001362 0.000000224 4 8 -0.000000367 0.000001521 0.000000617 5 7 -0.000000004 -0.000000685 0.000002588 6 7 0.000000145 -0.000000482 -0.000001372 7 7 -0.000000108 0.000000306 0.000003672 8 7 0.000000087 -0.000000716 0.000005016 9 7 -0.000000315 0.000002067 -0.000000568 10 6 -0.000000086 0.000000056 0.000000159 11 6 0.000000124 -0.000000331 -0.000001507 12 6 0.000000122 -0.000001107 0.000001224 13 6 -0.000000155 0.000000358 0.000000443 14 6 -0.000000167 0.000001057 -0.000002437 15 6 -0.000000010 -0.000000781 -0.000001549 16 6 0.000000350 -0.000000632 -0.000000181 17 6 -0.000000277 0.000001867 0.000000584 18 6 0.000000475 -0.000001017 -0.000001330 19 6 -0.000000024 -0.000000352 -0.000000168 20 6 -0.000000382 0.000002207 0.000000451 21 6 0.000000324 -0.000001796 0.000003711 22 6 0.000000475 -0.000002505 -0.000001963 23 6 -0.000000118 0.000001022 0.000000464 24 6 -0.000000000 -0.000000519 -0.000001410 25 6 -0.000000151 0.000000046 0.000004668 26 6 0.000000153 -0.000001308 -0.000001629 27 6 -0.000000125 0.000000967 -0.000000637 28 6 0.000000235 -0.000000612 -0.000001559 29 6 -0.000000279 0.000001722 -0.000000687 30 6 -0.000000162 0.000000802 -0.000000829 31 6 -0.000000274 0.000001520 -0.000000792 32 1 0.000000239 -0.000001269 -0.000001840 33 1 0.000000164 -0.000001286 0.000001319 34 1 0.000000376 -0.000002235 0.000000944 35 1 -0.000000279 0.000001847 -0.000002228 36 1 -0.000000219 0.000001416 -0.000002547 37 1 0.000000004 0.000000610 -0.000003707 38 1 -0.000000179 0.000001417 0.000001617 39 1 -0.000000549 0.000002686 0.000000712 40 1 0.000000251 -0.000001229 -0.000000313 41 1 -0.000000609 0.000003299 0.000000797 42 1 0.000000347 -0.000002714 0.000003430 43 1 0.000000660 -0.000003496 -0.000002039 44 1 -0.000000356 0.000001157 0.000005652 45 1 0.000000478 -0.000002453 -0.000001928 46 1 -0.000000297 0.000001675 -0.000000690 47 1 0.000000259 -0.000001296 -0.000001607 48 1 -0.000000496 0.000002825 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000070 Search for a local minimum. Step number 187 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 187 DE= -3.27D-11 DEPred=-1.94D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.93480088D-12. 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=T Rises=F RFO-DIIS coefs: 0.34890 0.65110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50195 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.624804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717540 2.571033 2 9 0 -3.569023 -1.119702 1.742115 3 9 0 -7.011744 -1.113243 -1.426515 4 8 0 -0.871375 0.273072 -1.265548 5 7 0 -2.120334 2.042579 0.712824 6 7 0 1.547398 -1.021879 0.237514 7 7 0 -1.811955 2.737055 -0.404592 8 7 0 -3.473021 3.764845 0.721318 9 7 0 8.646057 0.961547 -1.665549 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888443 -1.567463 0.262995 12 6 0 -1.430078 0.804261 1.015054 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806239 -2.524833 -0.929124 15 6 0 0.476070 -1.387611 0.873743 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518171 -0.259369 -1.770198 18 6 0 2.649625 -0.972638 1.061986 19 6 0 -5.304878 -1.123492 0.181519 20 6 0 -4.850656 -0.472847 -2.110421 21 6 0 -3.111919 2.667140 1.367513 22 6 0 2.402367 -1.318557 2.368224 23 6 0 -5.723343 -0.901794 -1.122337 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653399 3.757819 -0.355650 26 6 0 5.123521 -0.588446 1.258143 27 6 0 4.012544 -0.142352 -0.838920 28 6 0 6.332663 -0.196569 0.707992 29 6 0 5.216848 0.251247 -1.400593 30 6 0 6.386796 0.227265 -0.628476 31 6 0 7.632068 0.631915 -1.200415 32 1 0 -1.531290 -2.011221 1.029339 33 1 0 -0.370855 1.027310 1.166619 34 1 0 -1.849760 0.411547 1.941052 35 1 0 -0.150371 -2.115427 -1.698763 36 1 0 -1.797037 -2.688990 -1.360412 37 1 0 -0.407147 -3.490116 -0.606787 38 1 0 -1.063172 1.229320 -1.327836 39 1 0 -2.812914 0.067729 -2.525795 40 1 0 -5.990691 -1.460198 0.949695 41 1 0 -5.210850 -0.312613 -3.120348 42 1 0 -3.526582 2.297221 2.294933 43 1 0 3.085494 -1.356986 3.204656 44 1 0 -2.666595 4.519258 -1.123473 45 1 0 5.103894 -0.920130 2.290969 46 1 0 3.102758 -0.125621 -1.428301 47 1 0 7.237920 -0.218702 1.305255 48 1 0 5.258026 0.578597 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081989 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803029 7 N 5.937855 4.750812 6.550338 2.774374 1.351300 8 N 7.162858 4.990996 6.397772 4.786301 2.189984 9 N 9.353281 12.851146 15.796475 9.550681 11.078829 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257458 9.977698 4.400755 5.653844 19 C 6.535788 2.334238 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107907 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143440 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636241 11.137371 5.196569 6.605745 25 C 7.079819 5.387875 6.623381 4.018332 2.089938 26 C 4.704442 8.722200 12.439753 6.561250 7.726131 27 C 4.975674 8.068278 11.082547 4.920087 6.692834 28 C 6.079267 9.998248 13.545095 7.484222 8.744539 29 C 6.293516 9.431206 12.304510 6.089759 7.842808 30 C 6.767552 10.322420 13.489059 7.286220 8.801461 31 C 8.192396 11.712860 14.749168 8.511261 10.037919 32 H 2.768476 2.335639 6.072311 3.304540 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381666 4.951595 6.939520 2.532281 5.194759 36 H 4.783737 3.902341 5.447983 3.104781 5.175961 37 H 3.818125 4.597136 7.066978 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461614 6.134068 4.881018 2.132005 43 H 2.447238 6.817472 11.111317 6.188426 6.698277 44 H 8.013477 6.389354 7.120199 4.612277 3.131186 45 H 4.435788 8.692557 12.674607 7.055238 7.966032 46 H 4.905847 7.453347 10.162605 3.997396 6.046999 47 H 6.778647 10.853233 14.536702 8.521241 9.645792 48 H 7.116990 9.911696 12.426777 6.247271 8.153927 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682343 12.666004 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578368 2.428357 3.609010 10.427793 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026471 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315646 4.695323 12.928538 2.577940 17 C 5.502028 3.708721 4.733285 12.225793 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248135 14.226301 3.868046 20 C 6.837348 4.737829 5.279645 13.580009 3.844457 21 C 6.049380 2.198898 1.323978 12.262076 3.605417 22 C 2.314934 6.472790 7.941881 7.775208 4.817180 23 C 7.397789 5.390300 5.499139 14.499888 4.333218 24 C 2.453921 6.697910 8.592401 5.395663 5.551380 25 C 6.390935 1.323776 1.353399 11.713781 4.126992 26 C 3.744089 7.869210 9.650899 4.833085 6.837454 27 C 2.830057 6.511867 8.586863 4.834392 5.615303 28 C 4.878652 8.728046 10.575652 3.510943 7.937042 29 C 4.215342 7.521657 9.610499 3.512008 6.907443 30 C 5.072482 8.577219 10.561838 2.592093 7.972804 31 C 6.467294 9.708477 11.697492 1.163263 9.290403 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161229 9.451465 2.160266 34 H 4.061703 3.303249 3.920119 11.111806 2.194169 35 H 2.797755 5.289832 7.174566 9.319121 2.831702 36 H 4.064219 5.509608 6.985307 11.066966 2.767778 37 H 3.259645 6.386863 7.987358 10.143904 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934198 39 H 5.275930 3.553409 4.964690 11.525924 2.708999 40 H 7.584333 6.075596 5.804472 15.064486 4.730885 41 H 7.579723 5.313030 5.865501 13.991203 4.713961 42 H 6.402708 3.228132 2.152452 12.870221 4.015213 43 H 3.358863 7.332996 8.684137 7.746893 5.836768 44 H 7.093252 2.103200 2.150051 11.871278 4.960903 45 H 4.108003 8.274661 9.898296 5.633974 7.127679 46 H 2.448951 5.779039 7.937093 5.653882 4.836762 47 H 5.845272 9.672659 11.442635 3.493067 8.914855 48 H 4.844354 7.665666 9.815293 3.495149 7.235761 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436771 22 C 3.914509 4.585310 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704355 8.343390 6.610279 4.731303 27 C 5.221574 5.827129 7.066220 5.376340 4.121958 28 C 7.363542 7.833013 9.447712 7.685368 5.978774 29 C 6.584058 7.093856 8.336229 6.648796 5.507580 30 C 7.546183 8.008598 9.450229 7.707412 6.308817 31 C 8.920647 9.330622 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939327 6.406794 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359231 6.877083 8.609980 6.919086 4.862492 46 H 4.568268 5.232711 6.222548 4.613638 3.713693 47 H 8.303207 8.732976 10.430747 8.661362 6.875695 48 H 7.046910 7.528497 8.586662 6.976498 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309841 6.821783 4.537019 4.997875 22 C 6.661480 7.300766 1.373701 8.013823 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174085 25 C 4.907324 4.345869 7.246308 5.580868 5.079930 26 C 9.131701 9.162858 2.511223 10.497471 10.528285 27 C 8.122986 7.588982 2.482009 9.424346 8.960037 28 C 10.328023 10.157967 3.780524 11.686262 11.536308 29 C 9.444118 8.757733 3.762024 10.728453 10.118439 30 C 10.474152 9.982420 4.273626 11.797283 11.356349 31 C 11.819740 11.200307 5.702437 13.128434 12.564514 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624091 5.471833 5.749615 34 H 2.893107 4.123966 4.788860 4.170149 5.118786 35 H 4.556734 3.846053 4.094836 5.575692 4.996020 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706027 4.802240 7.096314 4.396604 5.369692 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794191 4.896807 7.949802 6.364289 5.537626 45 H 9.253807 9.553516 2.745285 10.622319 10.893363 46 H 7.362258 6.631099 2.669138 8.618330 7.990159 47 H 11.258328 11.187205 4.656185 12.625499 12.564439 48 H 9.784768 8.841073 4.629541 11.014239 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810700 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632438 7.934569 0.000000 26 C 8.856257 3.028204 11.109425 1.403498 9.053996 27 C 7.969917 3.776494 9.769574 1.403040 7.738197 28 C 9.891205 4.411627 12.214529 2.425657 9.875112 29 C 9.103149 4.958787 11.004304 2.426308 8.679213 30 C 10.008125 5.219718 12.172680 2.803571 9.708984 31 C 11.232527 6.624900 13.443413 4.232401 10.783123 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825926 6.132690 4.648773 3.870787 34 H 2.647583 4.610458 5.110172 6.051161 4.137416 35 H 6.406697 4.867429 5.732642 4.897980 6.524118 36 H 6.152936 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632465 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141222 39 H 4.690862 7.285079 3.373465 7.429855 4.283892 40 H 5.049438 8.513267 2.162547 9.985748 6.330019 41 H 5.781464 9.439143 2.145188 9.847408 5.545495 42 H 1.081154 6.944902 5.170801 8.200667 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483302 6.223465 8.496766 1.081442 45 H 9.012262 2.731842 11.352535 2.165179 9.437341 46 H 7.364666 4.040699 8.865444 2.146876 7.026025 47 H 10.744820 5.071702 13.204324 3.408799 10.789325 48 H 9.427099 5.900528 11.158078 3.409678 8.775991 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727758 4.960291 6.829742 6.198006 7.037634 34 H 7.077640 6.511655 8.297125 7.818518 8.630022 35 H 6.236096 4.686387 7.176643 5.873422 7.026256 36 H 7.691764 6.364634 8.751141 7.605340 8.718681 37 H 6.518124 5.549332 7.615847 6.801268 7.744486 38 H 6.947426 5.280475 7.802316 6.356144 7.549520 39 H 8.816788 7.033957 9.704061 8.110292 9.394676 40 H 11.152614 10.246979 12.390328 11.578507 12.591281 41 H 11.227042 9.502889 12.162332 10.583590 11.874607 42 H 9.177488 8.521208 10.292817 9.710329 10.540689 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614918 8.149999 10.323756 8.968912 10.031456 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354997 3.255476 0.000000 34 H 9.991118 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776223 37 H 9.053867 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460216 3.486850 39 H 10.543841 4.313185 4.529720 4.582422 3.541085 40 H 13.949175 4.494021 6.149578 4.651186 6.446161 41 H 13.019939 5.800373 6.602955 6.118750 5.556931 42 H 11.811274 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667420 5.392692 5.923645 44 H 11.008171 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918578 7.088660 6.704774 46 H 4.597874 5.574036 4.486518 6.014026 3.822999 47 H 2.675311 8.954792 7.711370 9.131669 8.198082 48 H 2.675982 8.049678 6.697071 8.348078 6.086808 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359046 4.690383 43 H 6.815657 5.592484 6.666625 8.346202 9.352680 44 H 7.264373 8.337994 3.665573 4.669478 7.148534 45 H 8.005267 6.735977 7.466498 9.319491 11.188409 46 H 5.530232 4.930937 4.381886 6.019721 9.493512 47 H 9.738509 8.532591 8.828254 10.760030 13.291497 48 H 7.848811 7.210246 6.450177 8.087611 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814440 4.166836 9.292441 0.000000 45 H 11.663848 9.210672 2.258231 10.080965 0.000000 46 H 8.486109 7.980024 4.793834 7.413046 4.297529 47 H 13.212368 11.098822 4.705960 11.244840 2.453100 48 H 10.529129 10.123571 6.345223 8.946851 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685107013 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2449 896. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2314 1692. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 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 0.000000581 -0.000002856 -0.000001971 2 9 0.000000383 -0.000002050 -0.000000423 3 9 -0.000000290 0.000001366 0.000000271 4 8 -0.000000281 0.000001378 0.000000600 5 7 -0.000000008 -0.000000773 0.000002807 6 7 0.000000023 -0.000000246 -0.000001367 7 7 -0.000000150 0.000000338 0.000003539 8 7 -0.000000037 -0.000000916 0.000005093 9 7 -0.000000385 0.000002043 -0.000000564 10 6 -0.000000063 0.000000090 0.000000173 11 6 0.000000079 -0.000000328 -0.000001472 12 6 0.000000178 -0.000001176 0.000001282 13 6 -0.000000115 0.000000412 0.000000163 14 6 -0.000000118 0.000000987 -0.000002546 15 6 0.000000255 -0.000000981 -0.000001535 16 6 0.000000174 -0.000000627 -0.000000160 17 6 -0.000000300 0.000001839 0.000000603 18 6 0.000000198 -0.000001139 -0.000001519 19 6 0.000000079 -0.000000374 -0.000000039 20 6 -0.000000383 0.000002198 0.000000537 21 6 0.000000295 -0.000001723 0.000003691 22 6 0.000000514 -0.000002602 -0.000001793 23 6 -0.000000203 0.000001070 0.000000242 24 6 0.000000165 -0.000000465 -0.000001297 25 6 -0.000000066 0.000000265 0.000004685 26 6 0.000000299 -0.000001276 -0.000001558 27 6 -0.000000183 0.000001008 -0.000000909 28 6 0.000000131 -0.000000629 -0.000001391 29 6 -0.000000253 0.000001663 -0.000000693 30 6 -0.000000116 0.000000849 -0.000000938 31 6 -0.000000241 0.000001517 -0.000000753 32 1 0.000000271 -0.000001207 -0.000001825 33 1 0.000000198 -0.000001326 0.000001316 34 1 0.000000395 -0.000002218 0.000000914 35 1 -0.000000290 0.000001850 -0.000002210 36 1 -0.000000188 0.000001439 -0.000002516 37 1 -0.000000026 0.000000637 -0.000003691 38 1 -0.000000279 0.000001408 0.000001658 39 1 -0.000000527 0.000002695 0.000000747 40 1 0.000000222 -0.000001239 -0.000000311 41 1 -0.000000626 0.000003298 0.000000795 42 1 0.000000412 -0.000002642 0.000003324 43 1 0.000000683 -0.000003495 -0.000002032 44 1 -0.000000354 0.000001185 0.000005626 45 1 0.000000481 -0.000002418 -0.000001963 46 1 -0.000000291 0.000001635 -0.000000669 47 1 0.000000269 -0.000001272 -0.000001599 48 1 -0.000000509 0.000002809 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000021 Search for a local minimum. Step number 188 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 188 DE= 1.32D-11 DEPred=-3.62D-11 R=-3.64D-01 Trust test=-3.64D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.01732775D-13. 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=T Rises=F RFO-DIIS coefs: 0.71090 0.28910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 -0.00000 -0.00000 -0.00000 2.64934 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-0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D103 0.00373 0.00000 -0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 -0.00000 -0.00000 -0.00000 -0.00000 -3.13159 D105 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13809 D106 -0.00160 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.091879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717549 2.571028 2 9 0 -3.569021 -1.119705 1.742114 3 9 0 -7.011746 -1.113239 -1.426512 4 8 0 -0.871376 0.273073 -1.265550 5 7 0 -2.120332 2.042578 0.712826 6 7 0 1.547398 -1.021879 0.237512 7 7 0 -1.811954 2.737054 -0.404589 8 7 0 -3.473017 3.764845 0.721326 9 7 0 8.646057 0.961550 -1.665547 10 6 0 -1.558781 -0.215587 -0.141355 11 6 0 -0.888444 -1.567465 0.262990 12 6 0 -1.430076 0.804259 1.015054 13 6 0 -3.037043 -0.461437 -0.474263 14 6 0 -0.806240 -2.524832 -0.929130 15 6 0 0.476069 -1.387614 0.873739 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518173 -0.259367 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181521 20 6 0 -4.850658 -0.472842 -2.110420 21 6 0 -3.111915 2.667140 1.367518 22 6 0 2.402366 -1.318565 2.368222 23 6 0 -5.723344 -0.901791 -1.122335 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653397 3.757820 -0.355645 26 6 0 5.123516 -0.588425 1.258150 27 6 0 4.012548 -0.142372 -0.838926 28 6 0 6.332658 -0.196547 0.708000 29 6 0 5.216852 0.251228 -1.400599 30 6 0 6.386796 0.227267 -0.628475 31 6 0 7.632068 0.631916 -1.200413 32 1 0 -1.531291 -2.011223 1.029334 33 1 0 -0.370853 1.027307 1.166618 34 1 0 -1.849757 0.411544 1.941051 35 1 0 -0.150371 -2.115425 -1.698768 36 1 0 -1.797038 -2.688988 -1.360418 37 1 0 -0.407149 -3.490116 -0.606795 38 1 0 -1.063173 1.229321 -1.327836 39 1 0 -2.812916 0.067733 -2.525794 40 1 0 -5.990691 -1.460198 0.949697 41 1 0 -5.210853 -0.312607 -3.120345 42 1 0 -3.526576 2.297220 2.294939 43 1 0 3.085493 -1.356998 3.204652 44 1 0 -2.666594 4.519260 -1.123467 45 1 0 5.103886 -0.920090 2.290981 46 1 0 3.102764 -0.125657 -1.428313 47 1 0 7.237912 -0.218663 1.305269 48 1 0 5.258033 0.578561 -2.434103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081991 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128348 4.803027 7 N 5.937857 4.750811 6.550338 2.774373 1.351300 8 N 7.162859 4.990997 6.397775 4.786302 2.189984 9 N 9.353282 12.851144 15.796477 9.550682 11.078827 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663101 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143442 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196570 6.605742 25 C 7.079821 5.387875 6.623381 4.018331 2.089938 26 C 4.704442 8.722195 12.439752 6.561247 7.726117 27 C 4.975675 8.068280 11.082550 4.920093 6.692844 28 C 6.079267 9.998243 13.545095 7.484220 8.744527 29 C 6.293516 9.431207 12.304513 6.089764 7.842816 30 C 6.767552 10.322418 13.489060 7.286221 8.801459 31 C 8.192397 11.712858 14.749169 8.511261 10.037916 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447985 3.104779 5.175961 37 H 3.818124 4.597136 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461617 6.134072 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188428 6.698278 44 H 8.013479 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692550 12.674605 7.055232 7.966009 46 H 4.905847 7.453352 10.162610 3.997408 6.047020 47 H 6.778647 10.853226 14.536701 8.521236 9.645773 48 H 7.116990 9.911699 12.426782 6.247279 8.153942 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682342 12.666000 0.000000 10 C 3.231408 2.975143 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427790 1.547233 13 C 4.673095 3.425791 4.413725 11.829576 1.535099 14 C 3.026472 5.382755 7.028211 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928538 2.577940 17 C 5.502029 3.708720 4.733287 12.225795 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853258 5.239070 5.248137 14.226301 3.868046 20 C 6.837349 4.737828 5.279647 13.580011 3.844457 21 C 6.049377 2.198897 1.323978 12.262072 3.605417 22 C 2.314934 6.472791 7.941879 7.775209 4.817180 23 C 7.397790 5.390299 5.499141 14.499890 4.333218 24 C 2.453921 6.697908 8.592397 5.395663 5.551379 25 C 6.390934 1.323776 1.353400 11.713779 4.126992 26 C 3.744090 7.869197 9.650881 4.833085 6.837450 27 C 2.830056 6.511879 8.586874 4.834392 5.615307 28 C 4.878652 8.728034 10.575635 3.510943 7.937038 29 C 4.215341 7.521668 9.610509 3.512008 6.907446 30 C 5.072482 8.577218 10.561833 2.592093 7.972804 31 C 6.467293 9.708476 11.697488 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956702 2.732892 4.161228 9.451462 2.160266 34 H 4.061700 3.303249 3.920119 11.111803 2.194169 35 H 2.797756 5.289831 7.174567 9.319121 2.831703 36 H 4.064219 5.509607 6.985308 11.066967 2.767778 37 H 3.259646 6.386862 7.987359 10.143905 3.502204 38 H 3.785934 1.919979 4.054047 9.718790 1.934199 39 H 5.275932 3.553409 4.964692 11.525927 2.708999 40 H 7.584333 6.075595 5.804474 15.064486 4.730885 41 H 7.579725 5.313029 5.865503 13.991207 4.713961 42 H 6.402705 3.228132 2.152452 12.870215 4.015214 43 H 3.358863 7.332999 8.684137 7.746894 5.836769 44 H 7.093251 2.103200 2.150051 11.871276 4.960903 45 H 4.108005 8.274639 9.898267 5.633974 7.127673 46 H 2.448949 5.779064 7.937118 5.653882 4.836771 47 H 5.845273 9.672640 11.442610 3.493067 8.914850 48 H 4.844353 7.665686 9.815312 3.495149 7.235767 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704345 8.343387 6.610286 4.731304 27 C 5.221574 5.827136 7.066224 5.376335 4.121957 28 C 7.363542 7.833003 9.447709 7.685374 5.978774 29 C 6.584057 7.093862 8.336232 6.648791 5.507580 30 C 7.546183 8.008595 9.450230 7.707413 6.308817 31 C 8.920647 9.330619 10.749542 9.013529 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359234 6.877066 8.609975 6.919097 4.862493 46 H 4.568266 5.232727 6.222556 4.613626 3.713692 47 H 8.303209 8.732962 10.430742 8.661371 6.875695 48 H 7.046908 7.528508 8.586667 6.976489 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309843 6.821780 4.537021 4.997877 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271657 9.174086 25 C 4.907325 4.345869 7.246306 5.580868 5.079931 26 C 9.131698 9.162857 2.511224 10.497468 10.528285 27 C 8.122988 7.588986 2.482009 9.424348 8.960041 28 C 10.328020 10.157966 3.780524 11.686259 11.536308 29 C 9.444120 8.757737 3.762024 10.728455 10.118443 30 C 10.474151 9.982422 4.273627 11.797283 11.356350 31 C 11.819739 11.200308 5.702437 13.128434 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624089 5.471832 5.749615 34 H 2.893107 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802243 7.096309 4.396608 5.369695 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896807 7.949801 6.364289 5.537626 45 H 9.253801 9.553513 2.745286 10.622314 10.893361 46 H 7.362264 6.631106 2.669138 8.618335 7.990165 47 H 11.258323 11.187203 4.656185 12.625495 12.564437 48 H 9.784772 8.841079 4.629541 11.014243 10.168375 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810696 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632438 7.934566 0.000000 26 C 8.856240 3.028204 11.109423 1.403498 9.053980 27 C 7.969926 3.776495 9.769577 1.403040 7.738209 28 C 9.891189 4.411627 12.214527 2.425657 9.875097 29 C 9.103156 4.958788 11.004307 2.426309 8.679224 30 C 10.008120 5.219719 12.172681 2.803571 9.708982 31 C 11.232523 6.624901 13.443415 4.232401 10.783121 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648769 3.870787 34 H 2.647582 4.610456 5.110172 6.051158 4.137416 35 H 6.406698 4.867428 5.732644 4.897981 6.524118 36 H 6.152938 5.780641 4.320491 6.397098 6.580596 37 H 7.008956 4.632465 5.935246 5.357780 7.592185 38 H 3.678261 5.671201 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049440 8.513265 2.162547 9.985747 6.330020 41 H 5.781466 9.439143 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170805 8.200661 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471831 44 H 3.135867 8.483303 6.223465 8.496765 1.081442 45 H 9.012235 2.731841 11.352532 2.165179 9.437315 46 H 7.364687 4.040700 8.865450 2.146876 7.026052 47 H 10.744797 5.071702 13.204321 3.408799 10.789303 48 H 9.427115 5.900529 11.158083 3.409678 8.776013 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393764 33 H 5.727745 4.960299 6.829730 6.198011 7.037631 34 H 7.077629 6.511660 8.297114 7.818522 8.630019 35 H 6.236103 4.686381 7.176649 5.873417 7.026257 36 H 7.691770 6.364628 8.751147 7.605336 8.718682 37 H 6.518135 5.549324 7.615856 6.801261 7.744487 38 H 6.947420 5.280484 7.802310 6.356152 7.549520 39 H 8.816787 7.033963 9.704061 8.110297 9.394678 40 H 11.152610 10.246981 12.390325 11.578509 12.591280 41 H 11.227042 9.502893 12.162333 10.583594 11.874609 42 H 9.177471 8.521215 10.292801 9.710335 10.540683 43 H 2.921149 4.322647 4.257229 5.323290 5.301072 44 H 9.614902 8.150013 10.323741 8.968925 10.031455 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354994 3.255476 0.000000 34 H 9.991115 2.608151 1.779345 0.000000 35 H 8.268168 3.059467 4.258616 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529435 1.776222 37 H 9.053869 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313184 4.529720 4.582422 3.541087 40 H 13.949174 4.494020 6.149578 4.651186 6.446163 41 H 13.019942 5.800372 6.602955 6.118750 5.556934 42 H 11.811268 4.913817 3.583905 2.548084 6.842506 43 H 6.635641 5.145358 4.667421 5.392691 5.923644 44 H 11.008169 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841629 5.918557 7.088643 6.704785 46 H 4.597874 5.574034 4.486536 6.014039 3.822985 47 H 2.675311 8.954794 7.711354 9.131655 8.198090 48 H 2.675983 8.049677 6.697083 8.348087 6.086798 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186385 4.509242 5.359048 4.690386 43 H 6.815657 5.592483 6.666628 8.346203 9.352678 44 H 7.264372 8.337993 3.665573 4.669478 7.148534 45 H 8.005277 6.735996 7.466486 9.319489 11.188404 46 H 5.530220 4.930919 4.381905 6.019730 9.493516 47 H 9.738517 8.532605 8.828245 10.760029 13.291493 48 H 7.848802 7.210234 6.450190 8.087618 11.922266 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814440 4.166836 9.292444 0.000000 45 H 11.663847 9.210645 2.258228 10.080939 0.000000 46 H 8.486116 7.980043 4.793836 7.413075 4.297530 47 H 13.212367 11.098798 4.705959 11.244817 2.453100 48 H 10.529135 10.123585 6.345225 8.946875 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684888238 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 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 0.000000569 -0.000002851 -0.000001943 2 9 0.000000379 -0.000002052 -0.000000418 3 9 -0.000000254 0.000001373 0.000000275 4 8 -0.000000271 0.000001363 0.000000579 5 7 0.000000105 -0.000000841 0.000002750 6 7 0.000000112 -0.000000253 -0.000001347 7 7 -0.000000184 0.000000370 0.000003534 8 7 0.000000015 -0.000000888 0.000004981 9 7 -0.000000394 0.000002041 -0.000000566 10 6 -0.000000020 0.000000107 0.000000167 11 6 0.000000103 -0.000000348 -0.000001473 12 6 0.000000179 -0.000001175 0.000001269 13 6 -0.000000075 0.000000420 0.000000210 14 6 -0.000000119 0.000000991 -0.000002538 15 6 0.000000198 -0.000000983 -0.000001531 16 6 0.000000127 -0.000000643 -0.000000100 17 6 -0.000000344 0.000001848 0.000000518 18 6 0.000000273 -0.000001121 -0.000001501 19 6 0.000000054 -0.000000367 -0.000000091 20 6 -0.000000413 0.000002186 0.000000545 21 6 0.000000223 -0.000001660 0.000003679 22 6 0.000000510 -0.000002579 -0.000001880 23 6 -0.000000194 0.000001062 0.000000269 24 6 0.000000110 -0.000000468 -0.000001331 25 6 -0.000000122 0.000000280 0.000004777 26 6 0.000000205 -0.000001296 -0.000001605 27 6 -0.000000187 0.000000996 -0.000000804 28 6 0.000000138 -0.000000683 -0.000001294 29 6 -0.000000397 0.000001673 -0.000000723 30 6 -0.000000195 0.000000822 -0.000000910 31 6 -0.000000041 0.000001583 -0.000000827 32 1 0.000000264 -0.000001215 -0.000001815 33 1 0.000000216 -0.000001337 0.000001313 34 1 0.000000382 -0.000002231 0.000000930 35 1 -0.000000285 0.000001856 -0.000002214 36 1 -0.000000203 0.000001435 -0.000002523 37 1 -0.000000025 0.000000635 -0.000003689 38 1 -0.000000301 0.000001412 0.000001681 39 1 -0.000000508 0.000002706 0.000000735 40 1 0.000000236 -0.000001235 -0.000000316 41 1 -0.000000617 0.000003296 0.000000805 42 1 0.000000392 -0.000002662 0.000003367 43 1 0.000000675 -0.000003495 -0.000002036 44 1 -0.000000352 0.000001155 0.000005654 45 1 0.000000499 -0.000002440 -0.000001963 46 1 -0.000000276 0.000001660 -0.000000664 47 1 0.000000302 -0.000001289 -0.000001608 48 1 -0.000000489 0.000002840 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000024 Search for a local minimum. Step number 189 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 189 DE= 9.09D-13 DEPred=-4.09D-12 R=-2.22D-01 Trust test=-2.22D-01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.08296737D-12. 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=T Rises=F RFO-DIIS coefs: 0.41358 0.58642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A38 2.19264 0.00000 -0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 -0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 0.00000 2.07678 A47 2.20639 0.00000 -0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 -0.00000 -0.00000 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D115 3.14010 -0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.724862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717544 2.571031 2 9 0 -3.569022 -1.119703 1.742114 3 9 0 -7.011745 -1.113242 -1.426514 4 8 0 -0.871375 0.273072 -1.265549 5 7 0 -2.120334 2.042579 0.712825 6 7 0 1.547398 -1.021879 0.237513 7 7 0 -1.811955 2.737055 -0.404591 8 7 0 -3.473019 3.764845 0.721322 9 7 0 8.646057 0.961548 -1.665549 10 6 0 -1.558781 -0.215586 -0.141354 11 6 0 -0.888444 -1.567464 0.262993 12 6 0 -1.430077 0.804260 1.015054 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524833 -0.929127 15 6 0 0.476069 -1.387612 0.873741 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518171 -0.259368 -1.770198 18 6 0 2.649624 -0.972638 1.061985 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850657 -0.472845 -2.110421 21 6 0 -3.111917 2.667140 1.367515 22 6 0 2.402367 -1.318560 2.368223 23 6 0 -5.723343 -0.901793 -1.122336 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653399 3.757819 -0.355648 26 6 0 5.123519 -0.588437 1.258146 27 6 0 4.012546 -0.142360 -0.838922 28 6 0 6.332661 -0.196560 0.707995 29 6 0 5.216849 0.251239 -1.400595 30 6 0 6.386796 0.227266 -0.628476 31 6 0 7.632068 0.631915 -1.200414 32 1 0 -1.531290 -2.011222 1.029337 33 1 0 -0.370855 1.027309 1.166618 34 1 0 -1.849759 0.411546 1.941052 35 1 0 -0.150371 -2.115426 -1.698765 36 1 0 -1.797037 -2.688989 -1.360414 37 1 0 -0.407148 -3.490115 -0.606790 38 1 0 -1.063172 1.229321 -1.327836 39 1 0 -2.812915 0.067731 -2.525795 40 1 0 -5.990691 -1.460198 0.949696 41 1 0 -5.210851 -0.312611 -3.120347 42 1 0 -3.526580 2.297221 2.294936 43 1 0 3.085493 -1.356990 3.204654 44 1 0 -2.666595 4.519259 -1.123470 45 1 0 5.103891 -0.920114 2.290974 46 1 0 3.102760 -0.125636 -1.428306 47 1 0 7.237917 -0.218687 1.305261 48 1 0 5.258029 0.578582 -2.434097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803028 7 N 5.937856 4.750811 6.550338 2.774373 1.351300 8 N 7.162858 4.990996 6.397774 4.786302 2.189984 9 N 9.353282 12.851145 15.796476 9.550681 11.078829 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653844 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196570 6.605744 25 C 7.079820 5.387875 6.623381 4.018332 2.089938 26 C 4.704442 8.722198 12.439753 6.561249 7.726126 27 C 4.975674 8.068279 11.082548 4.920089 6.692839 28 C 6.079267 9.998246 13.545095 7.484221 8.744534 29 C 6.293516 9.431206 12.304512 6.089762 7.842812 30 C 6.767552 10.322420 13.489060 7.286221 8.801461 31 C 8.192397 11.712859 14.749168 8.511261 10.037918 32 H 2.768475 2.335639 6.072310 3.304540 4.108582 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939521 2.532281 5.194759 36 H 4.783736 3.902342 5.447983 3.104780 5.175962 37 H 3.818125 4.597136 7.066978 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461615 6.134070 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188427 6.698278 44 H 8.013478 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692554 12.674606 7.055236 7.966023 46 H 4.905847 7.453349 10.162607 3.997401 6.047008 47 H 6.778647 10.853231 14.536702 8.521239 9.645785 48 H 7.116990 9.911697 12.426779 6.247274 8.153934 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682343 12.666003 0.000000 10 C 3.231408 2.975143 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413725 11.829576 1.535099 14 C 3.026471 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928538 2.577940 17 C 5.502028 3.708720 4.733287 12.225794 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442053 19 C 6.853258 5.239070 5.248136 14.226301 3.868046 20 C 6.837349 4.737829 5.279647 13.580010 3.844457 21 C 6.049379 2.198897 1.323978 12.262075 3.605417 22 C 2.314934 6.472791 7.941880 7.775209 4.817180 23 C 7.397789 5.390300 5.499140 14.499889 4.333218 24 C 2.453921 6.697909 8.592400 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713781 4.126992 26 C 3.744089 7.869205 9.650892 4.833086 6.837452 27 C 2.830057 6.511872 8.586868 4.834392 5.615305 28 C 4.878652 8.728042 10.575645 3.510944 7.937041 29 C 4.215342 7.521662 9.610504 3.512008 6.907444 30 C 5.072482 8.577219 10.561836 2.592093 7.972804 31 C 6.467294 9.708477 11.697491 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956704 2.732892 4.161228 9.451465 2.160266 34 H 4.061702 3.303249 3.920118 11.111805 2.194169 35 H 2.797756 5.289832 7.174566 9.319121 2.831703 36 H 4.064219 5.509607 6.985307 11.066966 2.767778 37 H 3.259645 6.386863 7.987359 10.143904 3.502204 38 H 3.785934 1.919979 4.054047 9.718790 1.934198 39 H 5.275931 3.553409 4.964691 11.525925 2.708999 40 H 7.584333 6.075595 5.804472 15.064486 4.730885 41 H 7.579724 5.313029 5.865503 13.991205 4.713961 42 H 6.402707 3.228132 2.152452 12.870219 4.015213 43 H 3.358864 7.332998 8.684137 7.746894 5.836768 44 H 7.093252 2.103200 2.150051 11.871278 4.960903 45 H 4.108004 8.274652 9.898284 5.633974 7.127677 46 H 2.448950 5.779050 7.937104 5.653882 4.836766 47 H 5.845273 9.672651 11.442625 3.493067 8.914853 48 H 4.844353 7.665675 9.815301 3.495149 7.235763 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570820 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704351 8.343389 6.610282 4.731304 27 C 5.221574 5.827132 7.066222 5.376338 4.121958 28 C 7.363542 7.833009 9.447711 7.685370 5.978774 29 C 6.584057 7.093859 8.336231 6.648794 5.507580 30 C 7.546183 8.008597 9.450230 7.707412 6.308817 31 C 8.920648 9.330621 10.749542 9.013529 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359232 6.877076 8.609978 6.919090 4.862492 46 H 4.568268 5.232717 6.222551 4.613633 3.713692 47 H 8.303208 8.732970 10.430745 8.661366 6.875695 48 H 7.046909 7.528502 8.586664 6.976494 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821781 4.537020 4.997876 22 C 6.661479 7.300766 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174085 25 C 4.907324 4.345869 7.246307 5.580868 5.079931 26 C 9.131700 9.162858 2.511223 10.497470 10.528285 27 C 8.122987 7.588983 2.482009 9.424347 8.960039 28 C 10.328022 10.157966 3.780524 11.686261 11.536308 29 C 9.444119 8.757735 3.762024 10.728454 10.118440 30 C 10.474152 9.982421 4.273626 11.797283 11.356349 31 C 11.819740 11.200307 5.702437 13.128434 12.564515 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492886 3.624090 5.471832 5.749615 34 H 2.893107 4.123966 4.788859 4.170149 5.118786 35 H 4.556735 3.846054 4.094836 5.575693 4.996020 36 H 3.357624 3.005542 5.346652 4.139238 3.846868 37 H 4.534871 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802242 7.096312 4.396606 5.369694 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794191 4.896807 7.949801 6.364289 5.537626 45 H 9.253805 9.553515 2.745286 10.622317 10.893362 46 H 7.362261 6.631102 2.669138 8.618332 7.990161 47 H 11.258326 11.187204 4.656185 12.625497 12.564438 48 H 9.784770 8.841075 4.629541 11.014241 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810699 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632438 7.934568 0.000000 26 C 8.856250 3.028204 11.109424 1.403498 9.053989 27 C 7.969921 3.776494 9.769575 1.403040 7.738202 28 C 9.891198 4.411627 12.214528 2.425657 9.875106 29 C 9.103152 4.958788 11.004305 2.426308 8.679218 30 C 10.008123 5.219719 12.172680 2.803571 9.708984 31 C 11.232526 6.624901 13.443414 4.232401 10.783123 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648771 3.870787 34 H 2.647582 4.610457 5.110173 6.051160 4.137416 35 H 6.406698 4.867428 5.732643 4.897980 6.524119 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008956 4.632464 5.935245 5.357778 7.592185 38 H 3.678261 5.671200 5.128457 5.624173 3.141222 39 H 4.690863 7.285079 3.373465 7.429856 4.283893 40 H 5.049439 8.513266 2.162547 9.985748 6.330019 41 H 5.781466 9.439143 2.145188 9.847409 5.545496 42 H 1.081154 6.944901 5.170803 8.200664 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483303 6.223465 8.496766 1.081442 45 H 9.012251 2.731841 11.352533 2.165179 9.437330 46 H 7.364675 4.040700 8.865447 2.146876 7.026036 47 H 10.744810 5.071702 13.204323 3.408799 10.789316 48 H 9.427106 5.900528 11.158080 3.409678 8.776000 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141430 8.077003 7.520684 8.393763 33 H 5.727753 4.960294 6.829737 6.198008 7.037633 34 H 7.077636 6.511657 8.297121 7.818520 8.630021 35 H 6.236099 4.686384 7.176645 5.873420 7.026256 36 H 7.691767 6.364631 8.751143 7.605338 8.718682 37 H 6.518128 5.549328 7.615851 6.801265 7.744486 38 H 6.947424 5.280479 7.802313 6.356148 7.549520 39 H 8.816787 7.033959 9.704061 8.110293 9.394677 40 H 11.152613 10.246980 12.390327 11.578508 12.591281 41 H 11.227042 9.502891 12.162332 10.583591 11.874607 42 H 9.177481 8.521211 10.292810 9.710332 10.540686 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614912 8.150005 10.323750 8.968918 10.031456 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354996 3.255476 0.000000 34 H 9.991117 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529435 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541086 40 H 13.949175 4.494021 6.149578 4.651186 6.446162 41 H 13.019940 5.800372 6.602955 6.118750 5.556932 42 H 11.811272 4.913816 3.583905 2.548084 6.842505 43 H 6.635640 5.145359 4.667421 5.392692 5.923645 44 H 11.008171 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918569 7.088653 6.704778 46 H 4.597874 5.574035 4.486526 6.014032 3.822993 47 H 2.675311 8.954793 7.711364 9.131663 8.198085 48 H 2.675983 8.049678 6.697076 8.348082 6.086804 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943002 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359047 4.690385 43 H 6.815657 5.592483 6.666626 8.346202 9.352679 44 H 7.264373 8.337994 3.665573 4.669478 7.148534 45 H 8.005271 6.735984 7.466493 9.319490 11.188407 46 H 5.530227 4.930930 4.381894 6.019724 9.493514 47 H 9.738512 8.532596 8.828251 10.760030 13.291495 48 H 7.848807 7.210241 6.450183 8.087614 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814440 4.166836 9.292443 0.000000 45 H 11.663848 9.210661 2.258229 10.080955 0.000000 46 H 8.486112 7.980032 4.793835 7.413058 4.297529 47 H 13.212367 11.098812 4.705959 11.244831 2.453100 48 H 10.529131 10.123577 6.345224 8.946862 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684875435 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 2278 1876. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 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 0.000000568 -0.000002856 -0.000001967 2 9 0.000000381 -0.000002049 -0.000000437 3 9 -0.000000257 0.000001372 0.000000276 4 8 -0.000000255 0.000001366 0.000000567 5 7 0.000000133 -0.000000888 0.000002748 6 7 0.000000115 -0.000000238 -0.000001348 7 7 -0.000000187 0.000000368 0.000003543 8 7 0.000000039 -0.000000865 0.000004940 9 7 -0.000000341 0.000002061 -0.000000585 10 6 -0.000000022 0.000000095 0.000000184 11 6 0.000000094 -0.000000336 -0.000001459 12 6 0.000000175 -0.000001169 0.000001281 13 6 -0.000000085 0.000000416 0.000000211 14 6 -0.000000119 0.000000980 -0.000002536 15 6 0.000000174 -0.000000992 -0.000001514 16 6 0.000000117 -0.000000655 -0.000000083 17 6 -0.000000345 0.000001847 0.000000516 18 6 0.000000274 -0.000001126 -0.000001489 19 6 0.000000075 -0.000000364 -0.000000080 20 6 -0.000000421 0.000002186 0.000000545 21 6 0.000000232 -0.000001646 0.000003675 22 6 0.000000514 -0.000002580 -0.000001881 23 6 -0.000000197 0.000001067 0.000000261 24 6 0.000000098 -0.000000472 -0.000001344 25 6 -0.000000167 0.000000293 0.000004804 26 6 0.000000255 -0.000001283 -0.000001603 27 6 -0.000000148 0.000001013 -0.000000846 28 6 0.000000161 -0.000000638 -0.000001405 29 6 -0.000000296 0.000001666 -0.000000663 30 6 -0.000000136 0.000000843 -0.000000938 31 6 -0.000000287 0.000001500 -0.000000725 32 1 0.000000263 -0.000001205 -0.000001826 33 1 0.000000207 -0.000001332 0.000001311 34 1 0.000000384 -0.000002229 0.000000927 35 1 -0.000000280 0.000001859 -0.000002222 36 1 -0.000000204 0.000001436 -0.000002524 37 1 -0.000000027 0.000000638 -0.000003690 38 1 -0.000000298 0.000001415 0.000001681 39 1 -0.000000507 0.000002704 0.000000734 40 1 0.000000233 -0.000001235 -0.000000317 41 1 -0.000000619 0.000003298 0.000000801 42 1 0.000000391 -0.000002667 0.000003379 43 1 0.000000683 -0.000003497 -0.000002032 44 1 -0.000000349 0.000001146 0.000005657 45 1 0.000000489 -0.000002423 -0.000001940 46 1 -0.000000277 0.000001637 -0.000000669 47 1 0.000000269 -0.000001270 -0.000001603 48 1 -0.000000500 0.000002808 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 Search for a local minimum. Step number 190 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 190 DE= -4.14D-11 DEPred=-3.72D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.21901242D-13. 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=T Rises=F RFO-DIIS coefs: 0.75982 0.24018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 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3.14087 D98 -0.00236 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 -0.00000 0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D103 0.00372 0.00000 -0.00000 0.00000 -0.00000 0.00372 D104 -3.13159 -0.00000 -0.00000 -0.00000 -0.00000 -3.13159 D105 3.13809 -0.00000 0.00000 -0.00000 -0.00000 3.13809 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.677931D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571029 2 9 0 -3.569021 -1.119703 1.742115 3 9 0 -7.011746 -1.113240 -1.426511 4 8 0 -0.871376 0.273071 -1.265550 5 7 0 -2.120332 2.042579 0.712823 6 7 0 1.547397 -1.021880 0.237513 7 7 0 -1.811953 2.737054 -0.404592 8 7 0 -3.473015 3.764846 0.721321 9 7 0 8.646056 0.961553 -1.665546 10 6 0 -1.558781 -0.215587 -0.141355 11 6 0 -0.888444 -1.567465 0.262992 12 6 0 -1.430076 0.804259 1.015053 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524834 -0.929128 15 6 0 0.476069 -1.387614 0.873740 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518173 -0.259369 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181522 20 6 0 -4.850659 -0.472845 -2.110419 21 6 0 -3.111914 2.667141 1.367515 22 6 0 2.402366 -1.318564 2.368222 23 6 0 -5.723344 -0.901792 -1.122334 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653396 3.757819 -0.355649 26 6 0 5.123518 -0.588435 1.258147 27 6 0 4.012546 -0.142361 -0.838923 28 6 0 6.332659 -0.196557 0.707997 29 6 0 5.216849 0.251239 -1.400595 30 6 0 6.386795 0.227268 -0.628475 31 6 0 7.632067 0.631919 -1.200412 32 1 0 -1.531291 -2.011223 1.029336 33 1 0 -0.370853 1.027307 1.166616 34 1 0 -1.849757 0.411546 1.941050 35 1 0 -0.150371 -2.115427 -1.698766 36 1 0 -1.797038 -2.688990 -1.360416 37 1 0 -0.407149 -3.490117 -0.606791 38 1 0 -1.063172 1.229319 -1.327838 39 1 0 -2.812916 0.067730 -2.525795 40 1 0 -5.990691 -1.460197 0.949698 41 1 0 -5.210853 -0.312610 -3.120345 42 1 0 -3.526575 2.297222 2.294936 43 1 0 3.085493 -1.356995 3.204653 44 1 0 -2.666592 4.519259 -1.123472 45 1 0 5.103889 -0.920110 2.290976 46 1 0 3.102761 -0.125639 -1.428307 47 1 0 7.237915 -0.218681 1.305264 48 1 0 5.258029 0.578581 -2.434097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128348 4.803026 7 N 5.937857 4.750812 6.550338 2.774373 1.351300 8 N 7.162860 4.990998 6.397775 4.786302 2.189984 9 N 9.353282 12.851143 15.796476 9.550681 11.078824 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143442 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196570 6.605742 25 C 7.079821 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722196 12.439753 6.561249 7.726122 27 C 4.975674 8.068278 11.082549 4.920090 6.692837 28 C 6.079267 9.998244 13.545095 7.484221 8.744530 29 C 6.293516 9.431205 12.304512 6.089762 7.842809 30 C 6.767552 10.322418 13.489060 7.286221 8.801457 31 C 8.192397 11.712858 14.749169 8.511261 10.037914 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447985 3.104779 5.175962 37 H 3.818123 4.597136 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461617 6.134072 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698278 44 H 8.013480 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692552 12.674606 7.055236 7.966018 46 H 4.905847 7.453349 10.162609 3.997402 6.047007 47 H 6.778647 10.853228 14.536701 8.521239 9.645780 48 H 7.116990 9.911696 12.426780 6.247274 8.153931 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682339 12.665997 0.000000 10 C 3.231408 2.975143 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425792 4.413726 11.829576 1.535099 14 C 3.026472 5.382755 7.028211 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928537 2.577940 17 C 5.502029 3.708720 4.733287 12.225794 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853258 5.239070 5.248137 14.226300 3.868046 20 C 6.837349 4.737829 5.279648 13.580011 3.844457 21 C 6.049377 2.198897 1.323978 12.262069 3.605417 22 C 2.314933 6.472791 7.941880 7.775209 4.817181 23 C 7.397790 5.390300 5.499142 14.499889 4.333218 24 C 2.453921 6.697907 8.592396 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713776 4.126992 26 C 3.744089 7.869202 9.650887 4.833086 6.837451 27 C 2.830057 6.511871 8.586865 4.834392 5.615305 28 C 4.878652 8.728038 10.575639 3.510944 7.937040 29 C 4.215342 7.521659 9.610500 3.512008 6.907444 30 C 5.072482 8.577216 10.561831 2.592093 7.972803 31 C 6.467294 9.708473 11.697485 1.163263 9.290402 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451460 2.160266 34 H 4.061700 3.303249 3.920119 11.111801 2.194169 35 H 2.797756 5.289831 7.174567 9.319122 2.831703 36 H 4.064220 5.509607 6.985308 11.066968 2.767778 37 H 3.259647 6.386862 7.987359 10.143906 3.502204 38 H 3.785934 1.919979 4.054047 9.718789 1.934198 39 H 5.275932 3.553409 4.964692 11.525927 2.708999 40 H 7.584333 6.075595 5.804474 15.064485 4.730885 41 H 7.579725 5.313029 5.865503 13.991206 4.713961 42 H 6.402705 3.228132 2.152452 12.870213 4.015214 43 H 3.358863 7.332999 8.684137 7.746894 5.836769 44 H 7.093250 2.103200 2.150051 11.871273 4.960903 45 H 4.108004 8.274649 9.898279 5.633974 7.127676 46 H 2.448950 5.779049 7.937103 5.653882 4.836766 47 H 5.845273 9.672647 11.442618 3.493067 8.914852 48 H 4.844353 7.665673 9.815298 3.495149 7.235763 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704348 8.343388 6.610283 4.731304 27 C 5.221574 5.827130 7.066222 5.376338 4.121958 28 C 7.363542 7.833006 9.447710 7.685372 5.978774 29 C 6.584057 7.093856 8.336231 6.648795 5.507580 30 C 7.546183 8.008594 9.450229 7.707413 6.308817 31 C 8.920648 9.330618 10.749542 9.013530 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359233 6.877073 8.609977 6.919092 4.862493 46 H 4.568267 5.232717 6.222552 4.613632 3.713692 47 H 8.303208 8.732967 10.430744 8.661368 6.875695 48 H 7.046909 7.528500 8.586664 6.976494 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309843 6.821779 4.537022 4.997877 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271657 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131699 9.162858 2.511223 10.497469 10.528285 27 C 8.122986 7.588984 2.482009 9.424347 8.960040 28 C 10.328021 10.157966 3.780524 11.686260 11.536308 29 C 9.444119 8.757736 3.762024 10.728454 10.118442 30 C 10.474151 9.982421 4.273626 11.797282 11.356350 31 C 11.819739 11.200308 5.702437 13.128434 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118785 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357626 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577599 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802243 7.096309 4.396608 5.369695 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896807 7.949800 6.364290 5.537626 45 H 9.253803 9.553515 2.745286 10.622316 10.893362 46 H 7.362261 6.631103 2.669138 8.618332 7.990163 47 H 11.258324 11.187204 4.656185 12.625496 12.564438 48 H 9.784770 8.841076 4.629541 11.014241 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810695 2.539041 9.808381 0.000000 25 C 2.090242 7.664847 5.632439 7.934565 0.000000 26 C 8.856245 3.028204 11.109424 1.403498 9.053985 27 C 7.969918 3.776494 9.769576 1.403040 7.738200 28 C 9.891193 4.411627 12.214528 2.425657 9.875101 29 C 9.103148 4.958788 11.004306 2.426308 8.679215 30 C 10.008118 5.219719 12.172681 2.803571 9.708979 31 C 11.232520 6.624901 13.443414 4.232401 10.783118 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648768 3.870787 34 H 2.647582 4.610457 5.110172 6.051158 4.137416 35 H 6.406698 4.867428 5.732645 4.897981 6.524118 36 H 6.152938 5.780641 4.320491 6.397098 6.580597 37 H 7.008956 4.632464 5.935246 5.357780 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690863 7.285080 3.373465 7.429857 4.283893 40 H 5.049440 8.513265 2.162547 9.985747 6.330020 41 H 5.781466 9.439144 2.145188 9.847410 5.545496 42 H 1.081154 6.944900 5.170805 8.200661 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483304 6.223466 8.496764 1.081442 45 H 9.012245 2.731841 11.352533 2.165179 9.437325 46 H 7.364674 4.040700 8.865448 2.146876 7.026036 47 H 10.744804 5.071702 13.204322 3.408799 10.789310 48 H 9.427103 5.900528 11.158081 3.409678 8.775998 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141430 8.077004 7.520684 8.393764 33 H 5.727749 4.960292 6.829733 6.198005 7.037629 34 H 7.077632 6.511655 8.297117 7.818517 8.630018 35 H 6.236100 4.686384 7.176647 5.873421 7.026257 36 H 7.691768 6.364632 8.751145 7.605339 8.718683 37 H 6.518131 5.549329 7.615853 6.801266 7.744488 38 H 6.947423 5.280479 7.802312 6.356147 7.549519 39 H 8.816788 7.033961 9.704062 8.110295 9.394678 40 H 11.152611 10.246980 12.390325 11.578508 12.591280 41 H 11.227043 9.502892 12.162333 10.583593 11.874609 42 H 9.177476 8.521208 10.292804 9.710328 10.540681 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614908 8.150003 10.323745 8.968915 10.031452 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354992 3.255476 0.000000 34 H 9.991113 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541087 40 H 13.949174 4.494020 6.149578 4.651186 6.446163 41 H 13.019942 5.800372 6.602955 6.118749 5.556934 42 H 11.811266 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667421 5.392692 5.923644 44 H 11.008166 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918565 7.088649 6.704780 46 H 4.597874 5.574035 4.486524 6.014031 3.822993 47 H 2.675311 8.954793 7.711359 9.131659 8.198087 48 H 2.675983 8.049678 6.697074 8.348079 6.086804 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666628 8.346203 9.352678 44 H 7.264373 8.337993 3.665573 4.669478 7.148535 45 H 8.005273 6.735988 7.466492 9.319491 11.188405 46 H 5.530226 4.930929 4.381895 6.019726 9.493514 47 H 9.738514 8.532600 8.828249 10.760031 13.291494 48 H 7.848807 7.210242 6.450182 8.087616 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663848 9.210655 2.258229 10.080950 0.000000 46 H 8.486114 7.980031 4.793835 7.413058 4.297529 47 H 13.212368 11.098806 4.705959 11.244825 2.453100 48 H 10.529133 10.123574 6.345224 8.946859 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685163180 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 464. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3593 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0073 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 0.000000553 -0.000002812 -0.000001933 2 9 0.000000361 -0.000002052 -0.000000433 3 9 -0.000000253 0.000001352 0.000000251 4 8 -0.000000244 0.000001371 0.000000578 5 7 0.000000134 -0.000000883 0.000002777 6 7 0.000000091 -0.000000317 -0.000001353 7 7 -0.000000099 0.000000444 0.000003573 8 7 0.000000004 -0.000000950 0.000004897 9 7 -0.000000357 0.000001992 -0.000000604 10 6 -0.000000032 0.000000089 0.000000184 11 6 0.000000105 -0.000000352 -0.000001454 12 6 0.000000177 -0.000001171 0.000001288 13 6 -0.000000090 0.000000428 0.000000210 14 6 -0.000000119 0.000000993 -0.000002539 15 6 0.000000204 -0.000000959 -0.000001545 16 6 0.000000139 -0.000000646 -0.000000086 17 6 -0.000000346 0.000001861 0.000000526 18 6 0.000000258 -0.000001140 -0.000001521 19 6 0.000000069 -0.000000384 -0.000000091 20 6 -0.000000402 0.000002189 0.000000544 21 6 0.000000175 -0.000001659 0.000003662 22 6 0.000000508 -0.000002547 -0.000001859 23 6 -0.000000203 0.000001067 0.000000273 24 6 0.000000087 -0.000000460 -0.000001333 25 6 -0.000000180 0.000000312 0.000004827 26 6 0.000000275 -0.000001306 -0.000001601 27 6 -0.000000163 0.000001060 -0.000000842 28 6 0.000000171 -0.000000684 -0.000001412 29 6 -0.000000308 0.000001690 -0.000000666 30 6 -0.000000158 0.000000828 -0.000000920 31 6 -0.000000227 0.000001559 -0.000000733 32 1 0.000000266 -0.000001207 -0.000001825 33 1 0.000000207 -0.000001324 0.000001315 34 1 0.000000383 -0.000002228 0.000000919 35 1 -0.000000287 0.000001858 -0.000002220 36 1 -0.000000202 0.000001433 -0.000002521 37 1 -0.000000022 0.000000637 -0.000003691 38 1 -0.000000298 0.000001420 0.000001675 39 1 -0.000000506 0.000002712 0.000000742 40 1 0.000000231 -0.000001245 -0.000000318 41 1 -0.000000616 0.000003298 0.000000798 42 1 0.000000387 -0.000002677 0.000003360 43 1 0.000000686 -0.000003486 -0.000002020 44 1 -0.000000343 0.000001149 0.000005657 45 1 0.000000495 -0.000002453 -0.000001949 46 1 -0.000000286 0.000001674 -0.000000657 47 1 0.000000277 -0.000001311 -0.000001615 48 1 -0.000000504 0.000002835 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000070 Search for a local minimum. Step number 191 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 191 Trust test= 0.00D+00 RLast= 7.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.36212452D-11. 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=T Rises=F RFO-DIIS coefs: 0.09869 0.90131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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0.00000 0.00000 1.92750 A55 2.14419 0.00000 -0.00000 0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 -0.00000 0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12581 0.00000 -0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 -0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 -0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 0.00000 2.09151 A76 2.09911 0.00000 -0.00000 0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 -0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00667 -0.00000 -0.00000 0.00000 0.00000 0.00667 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 0.00000 0.00000 3.13422 D5 -2.80053 -0.00000 -0.00000 0.00000 -0.00000 -2.80053 D6 -0.72125 0.00000 -0.00000 0.00000 -0.00000 -0.72125 D7 1.40175 0.00000 -0.00000 0.00000 -0.00000 1.40175 D8 3.11273 -0.00000 -0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 -0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 -0.00000 -0.00000 -0.00000 -0.98393 D11 1.10237 -0.00000 -0.00000 -0.00000 -0.00000 1.10237 D12 -3.12191 -0.00000 -0.00000 -0.00000 -0.00000 -3.12191 D13 2.12292 -0.00000 -0.00000 -0.00000 -0.00000 2.12291 D14 -2.07397 -0.00000 -0.00000 -0.00000 -0.00000 -2.07397 D15 -0.01506 -0.00000 -0.00000 -0.00000 -0.00000 -0.01506 D16 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D18 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D19 0.03452 0.00000 0.00000 0.00000 0.00000 0.03452 D20 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 0.00000 0.00000 0.00000 0.00000 -3.11951 D22 0.00394 -0.00000 -0.00000 -0.00000 -0.00000 0.00394 D23 -3.13452 -0.00000 -0.00000 -0.00000 -0.00000 -3.13452 D24 0.00565 -0.00000 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-3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.072011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571033 2 9 0 -3.569025 -1.119707 1.742112 3 9 0 -7.011742 -1.113246 -1.426523 4 8 0 -0.871374 0.273078 -1.265544 5 7 0 -2.120339 2.042579 0.712830 6 7 0 1.547399 -1.021877 0.237514 7 7 0 -1.811959 2.737058 -0.404583 8 7 0 -3.473030 3.764842 0.721326 9 7 0 8.646061 0.961532 -1.665556 10 6 0 -1.558782 -0.215583 -0.141351 11 6 0 -0.888442 -1.567461 0.262994 12 6 0 -1.430082 0.804261 1.015059 13 6 0 -3.037042 -0.461437 -0.474264 14 6 0 -0.806238 -2.524828 -0.929126 15 6 0 0.476071 -1.387608 0.873742 16 6 0 -3.968786 -0.897421 0.469180 17 6 0 -3.518169 -0.259366 -1.770199 18 6 0 2.649626 -0.972635 1.061986 19 6 0 -5.304877 -1.123496 0.181514 20 6 0 -4.850653 -0.472844 -2.110424 21 6 0 -3.111927 2.667137 1.367519 22 6 0 2.402368 -1.318552 2.368225 23 6 0 -5.723341 -0.901796 -1.122342 24 6 0 3.944639 -0.566127 0.496865 25 6 0 -2.653406 3.757820 -0.355640 26 6 0 5.123520 -0.588433 1.258146 27 6 0 4.012549 -0.142367 -0.838926 28 6 0 6.332663 -0.196560 0.707993 29 6 0 5.216853 0.251228 -1.400600 30 6 0 6.386799 0.227258 -0.628480 31 6 0 7.632072 0.631903 -1.200420 32 1 0 -1.531289 -2.011220 1.029338 33 1 0 -0.370859 1.027312 1.166625 34 1 0 -1.849764 0.411545 1.941055 35 1 0 -0.150370 -2.115420 -1.698764 36 1 0 -1.797035 -2.688986 -1.360413 37 1 0 -0.407144 -3.490111 -0.606790 38 1 0 -1.063173 1.229326 -1.327830 39 1 0 -2.812911 0.067736 -2.525794 40 1 0 -5.990691 -1.460205 0.949688 41 1 0 -5.210846 -0.312608 -3.120351 42 1 0 -3.526591 2.297214 2.294937 43 1 0 3.085494 -1.356980 3.204656 44 1 0 -2.666602 4.519262 -1.123461 45 1 0 5.103891 -0.920103 2.290976 46 1 0 3.102764 -0.125646 -1.428310 47 1 0 7.237919 -0.218683 1.305260 48 1 0 5.258033 0.578565 -2.434104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081986 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333965 8.719877 3.128348 4.803033 7 N 5.937851 4.750812 6.550339 2.774374 1.351300 8 N 7.162855 4.990995 6.397771 4.786301 2.189984 9 N 9.353282 12.851150 15.796475 9.550683 11.078843 10 C 3.865285 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678383 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914427 4.091805 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653848 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965179 3.832681 6.107906 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143438 5.873025 23 C 7.496825 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636244 11.137371 5.196569 6.605751 25 C 7.079815 5.387875 6.623380 4.018331 2.089938 26 C 4.704442 8.722202 12.439753 6.561248 7.726131 27 C 4.975674 8.068284 11.082547 4.920092 6.692851 28 C 6.079267 9.998250 13.545095 7.484221 8.744542 29 C 6.293516 9.431211 12.304511 6.089764 7.842826 30 C 6.767552 10.322424 13.489059 7.286222 8.801472 31 C 8.192397 11.712865 14.749167 8.511263 10.037931 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280464 3.894757 7.443636 2.595155 2.073012 34 H 3.418380 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951593 6.939516 2.532282 5.194759 36 H 4.783738 3.902338 5.447980 3.104783 5.175961 37 H 3.818128 4.597134 7.066977 3.848514 5.940294 38 H 5.212525 4.606712 6.393970 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323781 3.855949 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871817 3.461613 6.134067 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188424 6.698276 44 H 8.013473 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692558 12.674607 7.055233 7.966024 46 H 4.905847 7.453354 10.162606 3.997405 6.047023 47 H 6.778647 10.853235 14.536702 8.521238 9.645791 48 H 7.116990 9.911702 12.426778 6.247278 8.153950 6 7 8 9 10 6 N 0.000000 7 N 5.082044 0.000000 8 N 6.953522 2.254588 0.000000 9 N 7.612265 10.682356 12.666022 0.000000 10 C 3.231410 2.975144 4.500260 10.384970 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578372 2.428357 3.609010 10.427803 1.547233 13 C 4.673096 3.425792 4.413723 11.829578 1.535099 14 C 3.026469 5.382757 7.028209 10.101633 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522451 4.315646 4.695322 12.928541 2.577940 17 C 5.502028 3.708721 4.733284 12.225793 2.548383 18 C 1.377346 5.984846 7.748977 6.865691 4.442054 19 C 6.853259 5.239071 5.248134 14.226303 3.868046 20 C 6.837348 4.737829 5.279644 13.580009 3.844457 21 C 6.049385 2.198897 1.323978 12.262092 3.605416 22 C 2.314933 6.472788 7.941881 7.775209 4.817179 23 C 7.397789 5.390300 5.499138 14.499889 4.333218 24 C 2.453921 6.697915 8.592409 5.395663 5.551382 25 C 6.390939 1.323776 1.353400 11.713797 4.126992 26 C 3.744089 7.869208 9.650899 4.833086 6.837453 27 C 2.830057 6.511884 8.586883 4.834392 5.615309 28 C 4.878652 8.728047 10.575655 3.510944 7.937042 29 C 4.215341 7.521675 9.610521 3.512008 6.907448 30 C 5.072482 8.577229 10.561851 2.592093 7.972807 31 C 6.467293 9.708489 11.697508 1.163263 9.290406 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956711 2.732892 4.161229 9.451477 2.160266 34 H 4.061707 3.303249 3.920118 11.111816 2.194169 35 H 2.797754 5.289832 7.174565 9.319116 2.831702 36 H 4.064218 5.509609 6.985306 11.066962 2.767779 37 H 3.259642 6.386863 7.987358 10.143896 3.502204 38 H 3.785935 1.919980 4.054046 9.718796 1.934198 39 H 5.275930 3.553409 4.964689 11.525924 2.708999 40 H 7.584334 6.075596 5.804471 15.064488 4.730885 41 H 7.579722 5.313030 5.865500 13.991202 4.713961 42 H 6.402713 3.228132 2.152452 12.870237 4.015212 43 H 3.358863 7.332994 8.684137 7.746894 5.836767 44 H 7.093256 2.103200 2.150051 11.871295 4.960903 45 H 4.108004 8.274651 9.898287 5.633974 7.127677 46 H 2.448950 5.779065 7.937121 5.653882 4.836771 47 H 5.845273 9.672655 11.442634 3.493067 8.914855 48 H 4.844353 7.665692 9.815322 3.495149 7.235768 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490068 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840972 5.828233 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530932 24 C 4.941259 5.570826 7.049675 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704356 8.343390 6.610281 4.731304 27 C 5.221574 5.827142 7.066224 5.376333 4.121957 28 C 7.363542 7.833015 9.447712 7.685368 5.978774 29 C 6.584057 7.093870 8.336233 6.648789 5.507580 30 C 7.546183 8.008606 9.450231 7.707408 6.308817 31 C 8.920647 9.330631 10.749544 9.013524 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240318 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939325 6.406793 5.623078 43 H 4.948722 5.464039 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359233 6.877078 8.609978 6.919091 4.862493 46 H 4.568267 5.232730 6.222554 4.613626 3.713692 47 H 8.303208 8.732975 10.430746 8.661364 6.875695 48 H 7.046908 7.528515 8.586667 6.976488 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774559 4.309840 6.821787 4.537018 4.997873 22 C 6.661481 7.300766 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805586 1.470261 9.271659 9.174084 25 C 4.907324 4.345868 7.246310 5.580868 5.079930 26 C 9.131702 9.162857 2.511223 10.497471 10.528284 27 C 8.122989 7.588983 2.482009 9.424348 8.960038 28 C 10.328024 10.157965 3.780524 11.686262 11.536306 29 C 9.444122 8.757734 3.762024 10.728456 10.118439 30 C 10.474154 9.982420 4.273626 11.797285 11.356348 31 C 11.819742 11.200307 5.702437 13.128436 12.564514 32 H 2.737831 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624095 5.471833 5.749615 34 H 2.893107 4.123966 4.788864 4.170150 5.118786 35 H 4.556732 3.846051 4.094835 5.575689 4.996017 36 H 3.357621 3.005542 5.346651 4.139234 3.846867 37 H 4.534870 4.633542 4.297248 5.496370 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706025 4.802239 7.096318 4.396603 5.369690 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794191 4.896806 7.949804 6.364289 5.537625 45 H 9.253806 9.553514 2.745286 10.622319 10.893361 46 H 7.362263 6.631102 2.669138 8.618333 7.990161 47 H 11.258328 11.187203 4.656185 12.625499 12.564437 48 H 9.784773 8.841075 4.629541 11.014243 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075053 8.853524 0.000000 24 C 7.810708 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632438 7.934575 0.000000 26 C 8.856257 3.028204 11.109424 1.403498 9.053994 27 C 7.969935 3.776494 9.769575 1.403040 7.738215 28 C 9.891208 4.411627 12.214528 2.425657 9.875113 29 C 9.103168 4.958788 11.004305 2.426308 8.679234 30 C 10.008138 5.219719 12.172680 2.803571 9.708997 31 C 11.232542 6.624901 13.443414 4.232401 10.783138 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825926 6.132690 4.648779 3.870787 34 H 2.647582 4.610459 5.110173 6.051167 4.137416 35 H 6.406697 4.867429 5.732639 4.897978 6.524119 36 H 6.152935 5.780641 4.320487 6.397096 6.580597 37 H 7.008954 4.632465 5.935244 5.357774 7.592185 38 H 3.678260 5.671197 5.128457 5.624175 3.141222 39 H 4.690861 7.285077 3.373465 7.429854 4.283892 40 H 5.049437 8.513269 2.162547 9.985750 6.330019 41 H 5.781463 9.439142 2.145188 9.847407 5.545495 42 H 1.081154 6.944904 5.170800 8.200675 3.149823 43 H 7.614238 1.080627 9.824748 2.948849 8.471828 44 H 3.135867 8.483301 6.223465 8.496772 1.081442 45 H 9.012254 2.731841 11.352534 2.165179 9.437330 46 H 7.364691 4.040700 8.865446 2.146876 7.026053 47 H 10.744819 5.071702 13.204323 3.408799 10.789322 48 H 9.427125 5.900528 11.158080 3.409678 8.776021 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077003 7.520684 8.393763 33 H 5.727758 4.960307 6.829745 6.198022 7.037644 34 H 7.077641 6.511668 8.297128 7.818531 8.630031 35 H 6.236098 4.686379 7.176644 5.873415 7.026253 36 H 7.691766 6.364627 8.751142 7.605334 8.718678 37 H 6.518126 5.549320 7.615847 6.801256 7.744479 38 H 6.947423 5.280485 7.802314 6.356154 7.549524 39 H 8.816785 7.033958 9.704059 8.110292 9.394675 40 H 11.152615 10.246982 12.390329 11.578510 12.591283 41 H 11.227040 9.502888 12.162330 10.583589 11.874605 42 H 9.177490 8.521226 10.292822 9.710349 10.540702 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614915 8.150018 10.323757 8.968934 10.031469 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355008 3.255475 0.000000 34 H 9.991127 2.608149 1.779345 0.000000 35 H 8.268164 3.059467 4.258619 4.745711 0.000000 36 H 9.998098 2.498179 4.714952 4.529433 1.776222 37 H 9.053860 2.475427 4.853187 4.878072 1.774293 38 H 8.716675 4.034416 2.596616 3.460217 3.486851 39 H 10.543841 4.313186 4.529719 4.582422 3.541084 40 H 13.949177 4.494022 6.149578 4.651187 6.446158 41 H 13.019937 5.800374 6.602955 6.118750 5.556929 42 H 11.811289 4.913815 3.583906 2.548084 6.842504 43 H 6.635640 5.145359 4.667419 5.392693 5.923646 44 H 11.008186 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841628 5.918571 7.088656 6.704779 46 H 4.597874 5.574035 4.486541 6.014043 3.822986 47 H 2.675311 8.954793 7.711370 9.131670 8.198084 48 H 2.675983 8.049677 6.697092 8.348094 6.086797 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942997 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359044 4.690382 43 H 6.815658 5.592485 6.666622 8.346200 9.352683 44 H 7.264374 8.337994 3.665573 4.669478 7.148534 45 H 8.005272 6.735985 7.466491 9.319488 11.188410 46 H 5.530222 4.930919 4.381903 6.019724 9.493516 47 H 9.738511 8.532593 8.828251 10.760027 13.291498 48 H 7.848801 7.210230 6.450192 8.087613 11.922266 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609231 0.000000 44 H 5.814440 4.166836 9.292439 0.000000 45 H 11.663846 9.210666 2.258229 10.080954 0.000000 46 H 8.486110 7.980048 4.793835 7.413075 4.297529 47 H 13.212365 11.098823 4.705960 11.244836 2.453100 48 H 10.529128 10.123596 6.345224 8.946882 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683509970 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 939. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 939. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 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 0.000000557 -0.000002871 -0.000001981 2 9 0.000000389 -0.000002045 -0.000000429 3 9 -0.000000270 0.000001375 0.000000280 4 8 -0.000000267 0.000001353 0.000000557 5 7 0.000000053 -0.000000908 0.000002838 6 7 0.000000111 -0.000000235 -0.000001348 7 7 -0.000000120 0.000000342 0.000003478 8 7 0.000000098 -0.000000922 0.000004955 9 7 -0.000000418 0.000002044 -0.000000542 10 6 -0.000000031 0.000000063 0.000000213 11 6 0.000000079 -0.000000310 -0.000001457 12 6 0.000000177 -0.000001179 0.000001277 13 6 -0.000000106 0.000000413 0.000000195 14 6 -0.000000114 0.000000988 -0.000002538 15 6 0.000000186 -0.000000999 -0.000001505 16 6 0.000000116 -0.000000644 -0.000000137 17 6 -0.000000308 0.000001840 0.000000565 18 6 0.000000236 -0.000001124 -0.000001537 19 6 0.000000101 -0.000000359 -0.000000057 20 6 -0.000000416 0.000002190 0.000000532 21 6 0.000000241 -0.000001602 0.000003676 22 6 0.000000530 -0.000002589 -0.000001848 23 6 -0.000000212 0.000001061 0.000000273 24 6 0.000000086 -0.000000472 -0.000001345 25 6 -0.000000255 0.000000343 0.000004830 26 6 0.000000242 -0.000001294 -0.000001586 27 6 -0.000000176 0.000000999 -0.000000837 28 6 0.000000164 -0.000000673 -0.000001281 29 6 -0.000000415 0.000001669 -0.000000737 30 6 -0.000000255 0.000000809 -0.000000864 31 6 0.000000040 0.000001599 -0.000000889 32 1 0.000000272 -0.000001204 -0.000001832 33 1 0.000000201 -0.000001322 0.000001312 34 1 0.000000393 -0.000002214 0.000000908 35 1 -0.000000285 0.000001853 -0.000002215 36 1 -0.000000197 0.000001436 -0.000002523 37 1 -0.000000027 0.000000633 -0.000003689 38 1 -0.000000289 0.000001433 0.000001668 39 1 -0.000000510 0.000002698 0.000000731 40 1 0.000000225 -0.000001232 -0.000000321 41 1 -0.000000624 0.000003298 0.000000789 42 1 0.000000410 -0.000002659 0.000003353 43 1 0.000000691 -0.000003499 -0.000002018 44 1 -0.000000336 0.000001140 0.000005641 45 1 0.000000493 -0.000002438 -0.000001946 46 1 -0.000000272 0.000001652 -0.000000664 47 1 0.000000295 -0.000001278 -0.000001607 48 1 -0.000000485 0.000002839 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000029 Search for a local minimum. Step number 192 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 192 DE= -6.00D-11 DEPred=-7.07D-12 R= 8.49D+00 Trust test= 8.49D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.34323214D-12. 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: 1.08194 -0.08194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004238 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 0.00000 1.89092 A36 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3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-7.861912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717591 2.571020 2 9 0 -3.569012 -1.119685 1.742127 3 9 0 -7.011762 -1.113223 -1.426472 4 8 0 -0.871380 0.273043 -1.265571 5 7 0 -2.120306 2.042577 0.712798 6 7 0 1.547391 -1.021888 0.237512 7 7 0 -1.811933 2.737038 -0.404629 8 7 0 -3.472968 3.764862 0.721296 9 7 0 8.646037 0.961623 -1.665513 10 6 0 -1.558780 -0.215600 -0.141366 11 6 0 -0.888450 -1.567480 0.262987 12 6 0 -1.430058 0.804255 1.015032 13 6 0 -3.037046 -0.461444 -0.474261 14 6 0 -0.806250 -2.524854 -0.929128 15 6 0 0.476064 -1.387634 0.873736 16 6 0 -3.968785 -0.897409 0.469196 17 6 0 -3.518184 -0.259382 -1.770194 18 6 0 2.649618 -0.972657 1.061984 19 6 0 -5.304881 -1.123473 0.181547 20 6 0 -4.850674 -0.472851 -2.110404 21 6 0 -3.111871 2.667159 1.367496 22 6 0 2.402363 -1.318600 2.368217 23 6 0 -5.723356 -0.901783 -1.122308 24 6 0 3.944628 -0.566129 0.496871 25 6 0 -2.653363 3.757814 -0.355685 26 6 0 5.123514 -0.588464 1.258145 27 6 0 4.012530 -0.142318 -0.838904 28 6 0 6.332653 -0.196568 0.708001 29 6 0 5.216831 0.251301 -1.400569 30 6 0 6.386781 0.227303 -0.628456 31 6 0 7.632051 0.631973 -1.200387 32 1 0 -1.531299 -2.011230 1.029332 33 1 0 -0.370832 1.027295 1.166586 34 1 0 -1.849736 0.411552 1.941036 35 1 0 -0.150376 -2.115456 -1.698767 36 1 0 -1.797048 -2.689005 -1.360418 37 1 0 -0.407167 -3.490139 -0.606786 38 1 0 -1.063169 1.229293 -1.327865 39 1 0 -2.812931 0.067704 -2.525799 40 1 0 -5.990691 -1.460166 0.949732 41 1 0 -5.210875 -0.312623 -3.120328 42 1 0 -3.526525 2.297255 2.294927 43 1 0 3.085490 -1.357039 3.204647 44 1 0 -2.666560 4.519245 -1.123515 45 1 0 5.103890 -0.920176 2.290961 46 1 0 3.102742 -0.125574 -1.428282 47 1 0 7.237912 -0.218713 1.305262 48 1 0 5.258005 0.578678 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437670 0.000000 3 F 8.751014 4.678951 0.000000 4 O 4.616152 4.273542 6.296977 0.000000 5 N 5.082012 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333949 8.719879 3.128347 4.803003 7 N 5.937882 4.750810 6.550335 2.774370 1.351300 8 N 7.162879 4.991004 6.397788 4.786304 2.189984 9 N 9.353281 12.851120 15.796480 9.550671 11.078762 10 C 3.865299 2.899301 5.673820 1.405393 2.478765 11 C 2.834074 3.094154 6.368326 2.392552 3.840874 12 C 3.678407 2.967378 6.386946 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918843 14 C 3.914414 4.091816 6.383449 2.818806 5.028329 15 C 1.750525 4.145906 7.837971 3.024911 4.305042 16 C 5.229844 1.352618 3.591635 3.738087 3.481341 17 C 6.259749 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257441 9.977697 4.400762 5.653825 19 C 6.535780 2.334237 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663985 21 C 5.965201 3.832690 6.107921 4.205311 1.342362 22 C 1.712523 6.007402 10.152221 5.143456 5.873028 23 C 7.496818 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636221 11.137371 5.196570 6.605709 25 C 7.079844 5.387877 6.623385 4.018331 2.089938 26 C 4.704441 8.722181 12.439753 6.561256 7.726105 27 C 4.975674 8.068256 11.082550 4.920076 6.692774 28 C 6.079266 9.998226 13.545096 7.484224 8.744501 29 C 6.293515 9.431181 12.304515 6.089746 7.842740 30 C 6.767551 10.322396 13.489062 7.286214 8.801404 31 C 8.192396 11.712835 14.749172 8.511252 10.037855 32 H 2.768473 2.335638 6.072303 3.304540 4.108586 33 H 3.280498 3.894756 7.443636 2.595156 2.073012 34 H 3.418398 2.310879 6.349138 3.355398 2.059617 35 H 4.381655 4.951604 6.939541 2.532278 5.194757 36 H 4.783728 3.902359 5.447999 3.104768 5.175962 37 H 3.818106 4.597141 7.066985 3.848510 5.940294 38 H 5.212552 4.606711 6.393970 0.977280 2.437883 39 H 6.469526 4.494079 4.498143 2.323781 3.855952 40 H 6.937085 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598712 4.755455 5.458154 42 H 5.871833 3.461628 6.134089 4.881022 2.132005 43 H 2.447238 6.817456 11.111310 6.188444 6.698285 44 H 8.013504 6.389355 7.120201 4.612275 3.131186 45 H 4.435788 8.692540 12.674605 7.055249 7.966022 46 H 4.905846 7.453325 10.162610 3.997376 6.046927 47 H 6.778647 10.853212 14.536703 8.521245 9.645760 48 H 7.116990 9.911670 12.426784 6.247251 8.153845 6 7 8 9 10 6 N 0.000000 7 N 5.082020 0.000000 8 N 6.953490 2.254588 0.000000 9 N 7.612266 10.682278 12.665910 0.000000 10 C 3.231400 2.975141 4.500265 10.384949 0.000000 11 C 2.496325 4.452797 5.943370 10.050965 1.562185 12 C 3.578343 2.428357 3.609010 10.427741 1.547233 13 C 4.673091 3.425789 4.413734 11.829566 1.535099 14 C 3.026481 5.382751 7.028216 10.101659 2.553336 15 C 1.298573 4.886928 6.493559 8.872162 2.558258 16 C 5.522442 4.315644 4.695334 12.928523 2.577940 17 C 5.502031 3.708718 4.733298 12.225796 2.548384 18 C 1.377346 5.984833 7.748949 6.865692 4.442049 19 C 6.853254 5.239068 5.248148 14.226292 3.868046 20 C 6.837352 4.737826 5.279661 13.580017 3.844457 21 C 6.049352 2.198897 1.323978 12.261990 3.605421 22 C 2.314934 6.472802 7.941879 7.775208 4.817185 23 C 7.397789 5.390297 5.499154 14.499890 4.333219 24 C 2.453921 6.697881 8.592356 5.395663 5.551371 25 C 6.390913 1.323776 1.353399 11.713700 4.126992 26 C 3.744089 7.869193 9.650862 4.833086 6.837449 27 C 2.830058 6.511809 8.586790 4.834393 5.615285 28 C 4.878652 8.728016 10.575599 3.510944 7.937033 29 C 4.215342 7.521590 9.610413 3.512009 6.907423 30 C 5.072483 8.577167 10.561762 2.592094 7.972789 31 C 6.467294 9.708417 11.697406 1.163263 9.290386 32 H 3.329281 4.968003 6.101492 10.939754 2.143730 33 H 2.956672 2.732894 4.161226 9.451404 2.160266 34 H 4.061676 3.303249 3.920119 11.111752 2.194168 35 H 2.797763 5.289826 7.174570 9.319142 2.831704 36 H 4.064226 5.509600 6.985316 11.066987 2.767777 37 H 3.259663 6.386859 7.987364 10.143944 3.502204 38 H 3.785927 1.919976 4.054048 9.718762 1.934199 39 H 5.275936 3.553407 4.964701 11.525933 2.708999 40 H 7.584327 6.075593 5.804484 15.064474 4.730885 41 H 7.579730 5.313027 5.865517 13.991219 4.713961 42 H 6.402678 3.228132 2.152452 12.870131 4.015219 43 H 3.358864 7.333014 8.684139 7.746892 5.836774 44 H 7.093232 2.103200 2.150051 11.871196 4.960903 45 H 4.108003 8.274662 9.898279 5.633974 7.127679 46 H 2.448952 5.778966 7.937011 5.653883 4.836739 47 H 5.845272 9.672636 11.442589 3.493067 8.914849 48 H 4.844355 7.665582 9.815189 3.495150 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072624 0.000000 15 C 1.505741 2.908203 3.875160 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821716 4.490062 17 C 3.572176 3.639928 1.397055 3.632401 4.921110 18 C 3.675613 4.450099 5.912659 4.279822 2.220806 19 C 4.439442 4.407389 2.451824 4.840986 5.828227 20 C 4.746622 4.806242 2.442609 4.686522 6.173820 21 C 4.908738 2.534391 3.631229 6.127591 5.436766 22 C 3.914509 4.585311 6.196900 4.756336 2.439030 23 C 5.073313 5.090303 2.798235 5.181660 6.530930 24 C 4.941259 5.570790 7.049669 5.333003 3.584387 25 C 5.644150 3.478340 4.238326 6.573628 6.146578 26 C 6.171913 6.704333 8.343387 6.610285 4.731303 27 C 5.221576 5.827079 7.066211 5.376362 4.121958 28 C 7.363542 7.832981 9.447707 7.685379 5.978774 29 C 6.584059 7.093802 8.336219 6.648820 5.507580 30 C 7.546184 8.008552 9.450221 7.707430 6.308818 31 C 8.920649 9.330573 10.749533 9.013549 7.719387 32 H 1.094283 2.817341 2.632472 2.150599 2.107745 33 H 2.795939 1.093012 3.466615 4.147213 2.575825 34 H 2.767036 1.089875 2.829397 4.236648 3.128186 35 H 2.166450 4.186526 3.545142 1.090927 2.745892 36 H 2.172283 4.240319 2.699055 1.092994 3.442681 37 H 2.164430 4.703022 4.013330 1.093136 2.718928 38 H 3.222308 2.409239 2.735584 3.783995 3.750278 39 H 3.762284 3.871993 2.130501 3.646571 4.948973 40 H 5.149369 5.092272 3.427713 5.616235 6.467608 41 H 5.630706 5.713422 3.427732 5.394075 7.032032 42 H 5.101411 2.874431 3.939341 6.406806 5.623069 43 H 4.948722 5.464045 7.198744 5.796338 3.499027 44 H 6.490939 4.461331 5.036472 7.288201 6.982572 45 H 6.359231 6.877073 8.609979 6.919084 4.862491 46 H 4.568270 5.232652 6.222537 4.613667 3.713693 47 H 8.303208 8.732950 10.430742 8.661370 6.875695 48 H 7.046912 7.528434 8.586649 6.976527 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645323 6.824351 0.000000 19 C 1.385280 2.783564 8.004497 0.000000 20 C 2.759042 1.391705 8.158936 2.425417 0.000000 21 C 3.774572 4.309853 6.821756 4.537032 4.997889 22 C 6.661472 7.300771 1.373701 8.013814 8.566206 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920392 7.805590 1.470261 9.271649 9.174089 25 C 4.907327 4.345874 7.246292 5.580872 5.079935 26 C 9.131691 9.162863 2.511223 10.497462 10.528290 27 C 8.122973 7.588983 2.482009 9.424338 8.960042 28 C 10.328011 10.157971 3.780524 11.686253 11.536314 29 C 9.444104 8.757734 3.762024 10.728445 10.118444 30 C 10.474138 9.982423 4.273626 11.797274 11.356355 31 C 11.819725 11.200309 5.702438 13.128425 12.564521 32 H 2.737825 3.854092 4.308105 3.968220 4.821079 33 H 4.139577 4.492887 3.624068 5.471832 5.749616 34 H 2.893105 4.123966 4.788836 4.170147 5.118785 35 H 4.556747 3.846068 4.094839 5.575709 4.996038 36 H 3.357640 3.005543 5.346655 4.139256 3.846874 37 H 4.534877 4.633544 4.297261 5.496379 5.577602 38 H 4.024287 2.904979 4.934040 5.079955 4.225500 39 H 3.352229 1.084116 6.617702 3.867615 2.148756 40 H 2.153071 3.866932 8.654779 1.083423 3.411577 41 H 3.843104 2.165849 8.928311 3.401278 1.084143 42 H 3.706044 4.802256 7.096281 4.396624 5.369711 43 H 7.580023 8.340408 2.220076 8.921436 9.592406 44 H 5.794192 4.896809 7.949789 6.364291 5.537629 45 H 9.253798 9.553522 2.745285 10.622310 10.893368 46 H 7.362245 6.631098 2.669138 8.618322 7.990164 47 H 11.258316 11.187210 4.656185 12.625490 12.564445 48 H 9.784753 8.841072 4.629541 11.014231 10.168376 21 22 23 24 25 21 C 0.000000 22 C 6.877099 0.000000 23 C 5.075069 8.853519 0.000000 24 C 7.810654 2.539041 9.808379 0.000000 25 C 2.090242 7.664854 5.632442 7.934533 0.000000 26 C 8.856218 3.028204 11.109424 1.403498 9.053971 27 C 7.969847 3.776493 9.769574 1.403040 7.738130 28 C 9.891152 4.411626 12.214528 2.425657 9.875072 29 C 9.103068 4.958787 11.004304 2.426308 8.679134 30 C 10.008053 5.219718 12.172680 2.803571 9.708920 31 C 11.232447 6.624900 13.443414 4.232401 10.783049 32 H 4.949737 4.212606 4.840843 5.688375 6.038143 33 H 3.200439 3.825932 6.132689 4.648733 3.870787 34 H 2.647583 4.610451 5.110171 6.051126 4.137416 35 H 6.406702 4.867424 5.732661 4.897989 6.524118 36 H 6.152948 5.780639 4.320503 6.397106 6.580595 37 H 7.008961 4.632460 5.935251 5.357799 7.592185 38 H 3.678262 5.671216 5.128457 5.624165 3.141221 39 H 4.690873 7.285089 3.373465 7.429864 4.283897 40 H 5.049450 8.513254 2.162546 9.985737 6.330023 41 H 5.781478 9.439148 2.145188 9.847417 5.545501 42 H 1.081154 6.944890 5.170822 8.200616 3.149823 43 H 7.614235 1.080627 9.824742 2.948848 8.471843 44 H 3.135868 8.483314 6.223467 8.496734 1.081442 45 H 9.012241 2.731842 11.352532 2.165178 9.437335 46 H 7.364588 4.040699 8.865445 2.146876 7.025946 47 H 10.744773 5.071702 13.204323 3.408799 10.789293 48 H 9.427005 5.900527 11.158080 3.409678 8.775893 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141432 8.077004 7.520687 8.393765 33 H 5.727731 4.960227 6.829704 6.197938 7.037578 34 H 7.077611 6.511606 8.297088 7.818464 8.629974 35 H 6.236100 4.686409 7.176652 5.873447 7.026273 36 H 7.691770 6.364652 8.751151 7.605361 8.718698 37 H 6.518137 5.549370 7.615868 6.801310 7.744519 38 H 6.947426 5.280448 7.802308 6.356112 7.549498 39 H 8.816798 7.033964 9.704071 8.110297 9.394684 40 H 11.152601 10.246969 12.390315 11.578496 12.591268 41 H 11.227052 9.502900 12.162344 10.583602 11.874619 42 H 9.177443 8.521136 10.292758 9.710247 10.540612 43 H 2.921150 4.322644 4.257229 5.323287 5.301070 44 H 9.614897 8.149934 10.323719 8.968833 10.031393 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354938 3.255481 0.000000 34 H 9.991066 2.608157 1.779345 0.000000 35 H 8.268187 3.059467 4.258607 4.745709 0.000000 36 H 9.998120 2.498181 4.714947 4.529440 1.776222 37 H 9.053905 2.475425 4.853182 4.878073 1.774293 38 H 8.716645 4.034416 2.596617 3.460217 3.486847 39 H 10.543849 4.313179 4.529721 4.582422 3.541097 40 H 13.949163 4.494016 6.149577 4.651184 6.446179 41 H 13.019953 5.800364 6.602956 6.118749 5.556950 42 H 11.811189 4.913827 3.583901 2.548084 6.842513 43 H 6.635639 5.145358 4.667430 5.392688 5.923638 44 H 11.008096 6.969267 4.765359 5.189588 7.119084 45 H 4.581514 6.841626 5.918568 7.088643 6.704770 46 H 4.597875 5.574039 4.486443 6.013971 3.823032 47 H 2.675311 8.954793 7.711340 9.131637 8.198087 48 H 2.675983 8.049682 6.696994 8.348017 6.086839 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986564 4.819059 0.000000 39 H 3.160628 4.704100 2.417850 0.000000 40 H 4.943022 6.141602 6.058143 4.950946 0.000000 41 H 4.516490 6.284116 4.774295 2.499650 4.300041 42 H 6.419924 7.186394 4.509244 5.359059 4.690403 43 H 6.815653 5.592477 6.666645 8.346213 9.352665 44 H 7.264368 8.337991 3.665571 4.669480 7.148536 45 H 8.005266 6.735978 7.466508 9.319503 11.188396 46 H 5.530255 4.930985 4.381845 6.019725 9.493503 47 H 9.738516 8.532608 8.828252 10.760042 13.291484 48 H 7.848837 7.210297 6.450133 8.087615 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.484550 7.609218 0.000000 44 H 5.814443 4.166837 9.292459 0.000000 45 H 11.663857 9.210643 2.258231 10.080965 0.000000 46 H 8.486120 7.979948 4.793833 7.412967 4.297529 47 H 13.212379 11.098767 4.705960 11.244811 2.453101 48 H 10.529142 10.123477 6.345222 8.946750 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739907 0.0624904 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1691151613 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3275 568. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3536 231. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 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 0.000000575 -0.000002817 -0.000001812 2 9 0.000000368 -0.000002080 -0.000000349 3 9 -0.000000220 0.000001372 0.000000264 4 8 -0.000000207 0.000001324 0.000000590 5 7 0.000000198 -0.000000798 0.000002774 6 7 -0.000000021 -0.000000223 -0.000001302 7 7 -0.000000281 0.000000419 0.000003530 8 7 -0.000000048 -0.000000957 0.000005001 9 7 -0.000000333 0.000002035 -0.000000628 10 6 -0.000000029 0.000000166 0.000000155 11 6 0.000000148 -0.000000426 -0.000001478 12 6 0.000000214 -0.000001239 0.000001297 13 6 -0.000000029 0.000000424 0.000000225 14 6 -0.000000134 0.000001013 -0.000002550 15 6 0.000000315 -0.000000934 -0.000001709 16 6 0.000000150 -0.000000611 -0.000000127 17 6 -0.000000432 0.000001847 0.000000430 18 6 0.000000315 -0.000001169 -0.000001483 19 6 -0.000000050 -0.000000387 -0.000000161 20 6 -0.000000363 0.000002193 0.000000576 21 6 0.000000122 -0.000001671 0.000003650 22 6 0.000000448 -0.000002575 -0.000001884 23 6 -0.000000191 0.000001062 0.000000296 24 6 0.000000134 -0.000000459 -0.000001299 25 6 0.000000014 0.000000304 0.000004757 26 6 0.000000267 -0.000001254 -0.000001621 27 6 -0.000000154 0.000001013 -0.000000864 28 6 0.000000110 -0.000000611 -0.000001495 29 6 -0.000000173 0.000001657 -0.000000604 30 6 -0.000000033 0.000000864 -0.000001019 31 6 -0.000000482 0.000001463 -0.000000567 32 1 0.000000257 -0.000001213 -0.000001795 33 1 0.000000238 -0.000001359 0.000001307 34 1 0.000000372 -0.000002224 0.000000939 35 1 -0.000000288 0.000001855 -0.000002218 36 1 -0.000000206 0.000001438 -0.000002513 37 1 -0.000000025 0.000000635 -0.000003692 38 1 -0.000000347 0.000001402 0.000001694 39 1 -0.000000501 0.000002715 0.000000749 40 1 0.000000262 -0.000001241 -0.000000292 41 1 -0.000000616 0.000003295 0.000000820 42 1 0.000000405 -0.000002650 0.000003351 43 1 0.000000662 -0.000003500 -0.000002052 44 1 -0.000000367 0.000001182 0.000005660 45 1 0.000000504 -0.000002423 -0.000001965 46 1 -0.000000294 0.000001634 -0.000000673 47 1 0.000000260 -0.000001285 -0.000001602 48 1 -0.000000514 0.000002797 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000041 Search for a local minimum. Step number 193 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 193 DE= -2.73D-12 DEPred=-7.86D-12 R= 3.47D-01 Trust test= 3.47D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.21042042D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005542 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 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2.09911 A77 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00667 -0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 0.00000 0.00000 3.13423 D5 -2.80053 -0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11273 0.00000 0.00000 -0.00001 -0.00001 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 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0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91887 -0.00000 0.00000 -0.00001 -0.00001 -0.91889 D31 1.25048 -0.00000 0.00000 -0.00002 -0.00002 1.25047 D32 -2.98443 -0.00000 0.00000 -0.00002 -0.00002 -2.98445 D33 -2.98908 -0.00000 0.00000 -0.00001 -0.00001 -2.98910 D34 -0.81973 -0.00000 0.00000 -0.00001 -0.00001 -0.81975 D35 1.22854 -0.00000 0.00000 -0.00001 -0.00001 1.22852 D36 1.17731 -0.00000 0.00000 -0.00001 -0.00001 1.17730 D37 -2.93652 -0.00000 0.00000 -0.00002 -0.00002 -2.93654 D38 -0.88825 -0.00000 0.00000 -0.00002 -0.00002 -0.88827 D39 1.15918 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02540 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 -0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13125 -0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09629 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00001 -0.00001 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00001 -0.00001 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00001 -0.00001 -3.06429 D57 -1.07144 0.00000 0.00000 -0.00000 -0.00000 -1.07145 D58 3.10893 0.00000 0.00000 -0.00000 -0.00000 3.10892 D59 1.02030 0.00000 0.00000 -0.00000 -0.00000 1.02029 D60 -3.11788 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06249 -0.00000 0.00000 -0.00001 -0.00001 1.06248 D62 -1.02614 -0.00000 0.00000 -0.00001 -0.00001 -1.02615 D63 1.93421 -0.00000 0.00000 -0.00003 -0.00003 1.93418 D64 -1.23862 -0.00000 0.00000 -0.00003 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0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 D87 3.13933 0.00000 0.00000 0.00001 0.00001 3.13934 D88 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D89 -3.05957 0.00000 0.00000 -0.00003 -0.00003 -3.05960 D90 0.08258 -0.00000 0.00000 -0.00003 -0.00003 0.08255 D91 0.08556 -0.00000 0.00000 -0.00003 -0.00003 0.08553 D92 -3.05547 -0.00000 0.00000 -0.00004 -0.00004 -3.05551 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D103 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 0.00000 0.00000 -0.00000 -0.00000 -3.13159 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.774799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717521 2.571036 2 9 0 -3.569028 -1.119712 1.742108 3 9 0 -7.011737 -1.113249 -1.426535 4 8 0 -0.871373 0.273088 -1.265538 5 7 0 -2.120347 2.042579 0.712840 6 7 0 1.547401 -1.021874 0.237513 7 7 0 -1.811966 2.737064 -0.404569 8 7 0 -3.473047 3.764834 0.721337 9 7 0 8.646067 0.961508 -1.665567 10 6 0 -1.558782 -0.215579 -0.141348 11 6 0 -0.888440 -1.567456 0.262995 12 6 0 -1.430086 0.804262 1.015066 13 6 0 -3.037041 -0.461434 -0.474264 14 6 0 -0.806234 -2.524821 -0.929128 15 6 0 0.476072 -1.387602 0.873743 16 6 0 -3.968787 -0.897424 0.469176 17 6 0 -3.518165 -0.259361 -1.770200 18 6 0 2.649628 -0.972629 1.061986 19 6 0 -5.304877 -1.123500 0.181506 20 6 0 -4.850648 -0.472841 -2.110429 21 6 0 -3.111942 2.667128 1.367526 22 6 0 2.402368 -1.318541 2.368226 23 6 0 -5.723337 -0.901797 -1.122350 24 6 0 3.944641 -0.566127 0.496863 25 6 0 -2.653417 3.757822 -0.355626 26 6 0 5.123520 -0.588417 1.258149 27 6 0 4.012555 -0.142388 -0.838934 28 6 0 6.332664 -0.196550 0.707994 29 6 0 5.216860 0.251201 -1.400610 30 6 0 6.386804 0.227247 -0.628486 31 6 0 7.632078 0.631885 -1.200429 32 1 0 -1.531286 -2.011218 1.029338 33 1 0 -0.370865 1.027315 1.166634 34 1 0 -1.849768 0.411542 1.941060 35 1 0 -0.150368 -2.115410 -1.698766 36 1 0 -1.797032 -2.688981 -1.360414 37 1 0 -0.407138 -3.490103 -0.606794 38 1 0 -1.063174 1.229335 -1.327821 39 1 0 -2.812907 0.067745 -2.525792 40 1 0 -5.990691 -1.460213 0.949678 41 1 0 -5.210839 -0.312603 -3.120356 42 1 0 -3.526608 2.297199 2.294941 43 1 0 3.085495 -1.356968 3.204657 44 1 0 -2.666613 4.519267 -1.123443 45 1 0 5.103889 -0.920070 2.290984 46 1 0 3.102772 -0.125678 -1.428321 47 1 0 7.237918 -0.218661 1.305264 48 1 0 5.258043 0.578521 -2.434119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616125 4.273542 6.296977 0.000000 5 N 5.081978 3.627417 6.201763 2.933430 0.000000 6 N 2.562442 5.333969 8.719877 3.128348 4.803040 7 N 5.937842 4.750812 6.550340 2.774376 1.351300 8 N 7.162847 4.990990 6.397763 4.786300 2.189985 9 N 9.353282 12.851158 15.796474 9.550687 11.078863 10 C 3.865281 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368326 2.392552 3.840874 12 C 3.678375 2.967379 6.386947 2.407376 1.449562 13 C 5.018813 2.372477 4.138827 2.419866 2.918840 14 C 3.914431 4.091804 6.383433 2.818813 5.028329 15 C 1.750525 4.145921 7.837974 3.024900 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481338 17 C 6.259743 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257465 9.977699 4.400753 5.653852 19 C 6.535791 2.334238 2.345053 4.868300 4.521902 20 C 7.404425 4.111331 2.355449 4.135805 4.663982 21 C 5.965172 3.832675 6.107899 4.205306 1.342362 22 C 1.712523 6.007423 10.152228 5.143433 5.873022 23 C 7.496825 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636250 11.137371 5.196570 6.605761 25 C 7.079807 5.387872 6.623378 4.018332 2.089938 26 C 4.704442 8.722206 12.439752 6.561245 7.726132 27 C 4.975675 8.068292 11.082547 4.920098 6.692875 28 C 6.079267 9.998255 13.545094 7.484219 8.744548 29 C 6.293516 9.431220 12.304510 6.089771 7.842851 30 C 6.767553 10.322432 13.489059 7.286225 8.801489 31 C 8.192397 11.712872 14.749167 8.511266 10.037950 32 H 2.768476 2.335640 6.072314 3.304541 4.108581 33 H 3.280455 3.894758 7.443636 2.595154 2.073012 34 H 3.418374 2.310882 6.349142 3.355398 2.059616 35 H 4.381671 4.951592 6.939511 2.532283 5.194760 36 H 4.783741 3.902335 5.447977 3.104786 5.175961 37 H 3.818135 4.597134 7.066975 3.848514 5.940294 38 H 5.212519 4.606711 6.393969 0.977280 2.437884 39 H 6.469514 4.494079 4.498143 2.323781 3.855949 40 H 6.937101 2.570669 2.609465 5.841141 5.225438 41 H 8.360010 5.195241 2.598711 4.755454 5.458151 42 H 5.871811 3.461605 6.134058 4.881015 2.132005 43 H 2.447238 6.817478 11.111319 6.188419 6.698273 44 H 8.013464 6.389352 7.120197 4.612279 3.131186 45 H 4.435789 8.692560 12.674606 7.055227 7.966016 46 H 4.905847 7.453364 10.162607 3.997417 6.047056 47 H 6.778648 10.853239 14.536701 8.521235 9.645792 48 H 7.116991 9.911712 12.426778 6.247288 8.153984 6 7 8 9 10 6 N 0.000000 7 N 5.082050 0.000000 8 N 6.953529 2.254588 0.000000 9 N 7.612265 10.682376 12.666052 0.000000 10 C 3.231412 2.975145 4.500259 10.384976 0.000000 11 C 2.496324 4.452801 5.943365 10.050962 1.562185 12 C 3.578379 2.428357 3.609010 10.427818 1.547233 13 C 4.673097 3.425793 4.413718 11.829581 1.535099 14 C 3.026467 5.382759 7.028207 10.101625 2.553336 15 C 1.298573 4.886928 6.493564 8.872160 2.558257 16 C 5.522453 4.315647 4.695316 12.928546 2.577940 17 C 5.502027 3.708723 4.733279 12.225793 2.548383 18 C 1.377346 5.984849 7.748984 6.865691 4.442055 19 C 6.853261 5.239071 5.248126 14.226306 3.868046 20 C 6.837347 4.737831 5.279638 13.580007 3.844457 21 C 6.049392 2.198897 1.323978 12.262119 3.605414 22 C 2.314933 6.472784 7.941880 7.775210 4.817177 23 C 7.397789 5.390301 5.499130 14.499889 4.333218 24 C 2.453921 6.697923 8.592422 5.395663 5.551384 25 C 6.390946 1.323776 1.353400 11.713824 4.126992 26 C 3.744090 7.869207 9.650903 4.833086 6.837453 27 C 2.830056 6.511909 8.586912 4.834392 5.615316 28 C 4.878652 8.728051 10.575666 3.510944 7.937043 29 C 4.215341 7.521702 9.610555 3.512008 6.907456 30 C 5.072482 8.577246 10.561875 2.592093 7.972812 31 C 6.467293 9.708508 11.697536 1.163263 9.290412 32 H 3.329279 4.968003 6.101482 10.939750 2.143730 33 H 2.956719 2.732891 4.161230 9.451495 2.160266 34 H 4.061713 3.303249 3.920118 11.111831 2.194169 35 H 2.797752 5.289835 7.174564 9.319109 2.831702 36 H 4.064216 5.509612 6.985302 11.066955 2.767779 37 H 3.259637 6.386865 7.987356 10.143883 3.502204 38 H 3.785938 1.919982 4.054046 9.718805 1.934198 39 H 5.275928 3.553412 4.964686 11.525922 2.708999 40 H 7.584336 6.075596 5.804463 15.064492 4.730885 41 H 7.579721 5.313032 5.865494 13.991198 4.713960 42 H 6.402721 3.228132 2.152452 12.870265 4.015209 43 H 3.358863 7.332989 8.684135 7.746895 5.836765 44 H 7.093262 2.103200 2.150051 11.871322 4.960904 45 H 4.108005 8.274640 9.898280 5.633974 7.127673 46 H 2.448949 5.779101 7.937160 5.653882 4.836783 47 H 5.845273 9.672654 11.442638 3.493068 8.914854 48 H 4.844352 7.665729 9.815367 3.495148 7.235779 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072615 0.000000 15 C 1.505741 2.908209 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821703 4.490069 17 C 3.572177 3.639927 1.397055 3.632394 4.921107 18 C 3.675613 4.450125 5.912663 4.279815 2.220806 19 C 4.439442 4.407390 2.451825 4.840970 5.828234 20 C 4.746622 4.806241 2.442609 4.686511 6.173818 21 C 4.908732 2.534391 3.631213 6.127580 5.436773 22 C 3.914509 4.585308 6.196899 4.756341 2.439030 23 C 5.073314 5.090303 2.798235 5.181645 6.530932 24 C 4.941258 5.570834 7.049677 5.332987 3.584387 25 C 5.644150 3.478340 4.238321 6.573629 6.146579 26 C 6.171914 6.704357 8.343389 6.610282 4.731304 27 C 5.221573 5.827161 7.066228 5.376323 4.121957 28 C 7.363542 7.833020 9.447712 7.685368 5.978774 29 C 6.584056 7.093889 8.336237 6.648779 5.507579 30 C 7.546183 8.008619 9.450234 7.707403 6.308817 31 C 8.920647 9.330645 10.749547 9.013518 7.719386 32 H 1.094284 2.817334 2.632479 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147220 2.575832 34 H 2.767036 1.089875 2.829398 4.236646 3.128197 35 H 2.166450 4.186531 3.545126 1.090927 2.745894 36 H 2.172283 4.240318 2.699046 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.784001 3.750270 39 H 3.762285 3.871992 2.130501 3.646570 4.948965 40 H 5.149369 5.092273 3.427713 5.616217 6.467617 41 H 5.630706 5.713422 3.427732 5.394065 7.032027 42 H 5.101402 2.874430 3.939319 6.406788 5.623079 43 H 4.948721 5.464037 7.198742 5.796345 3.499026 44 H 6.490940 4.461332 5.036470 7.288206 6.982573 45 H 6.359234 6.877072 8.609976 6.919097 4.862494 46 H 4.568265 5.232755 6.222561 4.613611 3.713691 47 H 8.303208 8.732976 10.430745 8.661366 6.875695 48 H 7.046907 7.528539 8.586673 6.976474 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645336 6.824346 0.000000 19 C 1.385280 2.783565 8.004508 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774552 4.309835 6.821794 4.537011 4.997867 22 C 6.661483 7.300764 1.373701 8.013826 8.566202 23 C 2.368844 2.386466 8.653490 1.387193 1.386322 24 C 7.920408 7.805585 1.470261 9.271661 9.174083 25 C 4.907322 4.345868 7.246315 5.580865 5.079928 26 C 9.131704 9.162854 2.511223 10.497473 10.528282 27 C 8.122995 7.588984 2.482009 9.424352 8.960038 28 C 10.328027 10.157963 3.780524 11.686264 11.536304 29 C 9.444128 8.757736 3.762024 10.728459 10.118439 30 C 10.474159 9.982420 4.273626 11.797288 11.356347 31 C 11.819747 11.200307 5.702438 13.128439 12.564512 32 H 2.737833 3.854102 4.308105 3.968230 4.821090 33 H 4.139578 4.492886 3.624100 5.471833 5.749615 34 H 2.893108 4.123967 4.788869 4.170151 5.118787 35 H 4.556729 3.846047 4.094835 5.575685 4.996012 36 H 3.357618 3.005541 5.346650 4.139230 3.846865 37 H 4.534870 4.633541 4.297245 5.496369 5.577596 38 H 4.024287 2.904977 4.934038 5.079955 4.225498 39 H 3.352229 1.084116 6.617689 3.867615 2.148756 40 H 2.153070 3.866932 8.654794 1.083423 3.411577 41 H 3.843104 2.165849 8.928301 3.401278 1.084143 42 H 3.706016 4.802233 7.096327 4.396593 5.369683 43 H 7.580035 8.340400 2.220076 8.921451 9.592403 44 H 5.794189 4.896807 7.949808 6.364287 5.537625 45 H 9.253807 9.553511 2.745286 10.622320 10.893359 46 H 7.362270 6.631105 2.669138 8.618338 7.990162 47 H 11.258330 11.187200 4.656185 12.625500 12.564434 48 H 9.784780 8.841078 4.629541 11.014247 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075047 8.853524 0.000000 24 C 7.810721 2.539041 9.808381 0.000000 25 C 2.090242 7.664842 5.632435 7.934586 0.000000 26 C 8.856262 3.028204 11.109424 1.403498 9.053995 27 C 7.969962 3.776495 9.769576 1.403040 7.738243 28 C 9.891219 4.411627 12.214528 2.425657 9.875120 29 C 9.103198 4.958788 11.004306 2.426309 8.679265 30 C 10.008159 5.219719 12.172681 2.803571 9.709017 31 C 11.232567 6.624901 13.443414 4.232401 10.783162 32 H 4.949724 4.212607 4.840855 5.688374 6.038139 33 H 3.200445 3.825923 6.132690 4.648789 3.870787 34 H 2.647582 4.610458 5.110174 6.051175 4.137415 35 H 6.406694 4.867431 5.732634 4.897976 6.524119 36 H 6.152930 5.780642 4.320483 6.397093 6.580597 37 H 7.008952 4.632467 5.935243 5.357768 7.592185 38 H 3.678260 5.671193 5.128456 5.624178 3.141223 39 H 4.690857 7.285074 3.373465 7.429852 4.283892 40 H 5.049429 8.513272 2.162547 9.985753 6.330016 41 H 5.781458 9.439140 2.145188 9.847404 5.545493 42 H 1.081154 6.944906 5.170791 8.200689 3.149823 43 H 7.614238 1.080627 9.824749 2.948849 8.471824 44 H 3.135867 8.483297 6.223463 8.496782 1.081442 45 H 9.012249 2.731841 11.352533 2.165179 9.437320 46 H 7.364726 4.040700 8.865449 2.146876 7.026092 47 H 10.744824 5.071702 13.204322 3.408799 10.789323 48 H 9.427164 5.900529 11.158082 3.409678 8.776063 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141428 8.077003 7.520682 8.393762 33 H 5.727760 4.960330 6.829750 6.198045 7.037659 34 H 7.077644 6.511685 8.297133 7.818549 8.630044 35 H 6.236101 4.686369 7.176644 5.873405 7.026248 36 H 7.691767 6.364619 8.751141 7.605325 8.718673 37 H 6.518127 5.549304 7.615844 6.801239 7.744469 38 H 6.947421 5.280498 7.802315 6.356168 7.549532 39 H 8.816781 7.033958 9.704055 8.110292 9.394673 40 H 11.152617 10.246986 12.390332 11.578514 12.591287 41 H 11.227037 9.502887 12.162326 10.583587 11.874602 42 H 9.177497 8.521252 10.292834 9.710378 10.540724 43 H 2.921150 4.322647 4.257230 5.323290 5.301072 44 H 9.614915 8.150047 10.323763 8.968966 10.031489 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355025 3.255474 0.000000 34 H 9.991141 2.608148 1.779345 0.000000 35 H 8.268158 3.059467 4.258621 4.745712 0.000000 36 H 9.998092 2.498179 4.714953 4.529432 1.776222 37 H 9.053849 2.475427 4.853188 4.878071 1.774293 38 H 8.716684 4.034416 2.596615 3.460217 3.486852 39 H 10.543839 4.313188 4.529719 4.582423 3.541080 40 H 13.949181 4.494024 6.149578 4.651188 6.446155 41 H 13.019934 5.800376 6.602955 6.118751 5.556923 42 H 11.811315 4.913810 3.583909 2.548083 6.842500 43 H 6.635642 5.145359 4.667415 5.392692 5.923648 44 H 11.008211 6.969266 4.765359 5.189587 7.119088 45 H 4.581514 6.841630 5.918564 7.088652 6.704786 46 H 4.597874 5.574032 4.486573 6.014066 3.822969 47 H 2.675311 8.954793 7.711371 9.131672 8.198086 48 H 2.675983 8.049675 6.697122 8.348117 6.086782 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986578 4.819062 0.000000 39 H 3.160640 4.704100 2.417848 0.000000 40 H 4.942993 6.141590 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774293 2.499650 4.300041 42 H 6.419895 7.186379 4.509240 5.359040 4.690371 43 H 6.815659 5.592487 6.666617 8.346197 9.352686 44 H 7.264376 8.337995 3.665575 4.669479 7.148532 45 H 8.005277 6.735993 7.466483 9.319483 11.188412 46 H 5.530209 4.930895 4.381925 6.019726 9.493520 47 H 9.738513 8.532595 8.828248 10.760023 13.291500 48 H 7.848789 7.210207 6.450212 8.087615 11.922270 41 42 43 44 45 41 H 0.000000 42 H 6.242847 0.000000 43 H 10.484543 7.609233 0.000000 44 H 5.814440 4.166836 9.292434 0.000000 45 H 11.663843 9.210663 2.258228 10.080942 0.000000 46 H 8.486109 7.980081 4.793836 7.413115 4.297529 47 H 13.212361 11.098831 4.705960 11.244835 2.453100 48 H 10.529126 10.123634 6.345226 8.946928 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739914 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682216199 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3391 450. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 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 0.000000484 -0.000002924 -0.000002147 2 9 0.000000370 -0.000001985 -0.000000676 3 9 -0.000000289 0.000001372 0.000000290 4 8 -0.000000303 0.000001431 0.000000557 5 7 0.000000304 -0.000001005 0.000002422 6 7 0.000000066 -0.000000343 -0.000001262 7 7 -0.000000172 0.000000410 0.000003590 8 7 0.000000177 -0.000000620 0.000004722 9 7 -0.000000278 0.000002122 -0.000000560 10 6 0.000000065 0.000000037 0.000000157 11 6 0.000000158 -0.000000280 -0.000001352 12 6 0.000000111 -0.000001080 0.000001276 13 6 -0.000000104 0.000000428 0.000000219 14 6 -0.000000092 0.000000945 -0.000002515 15 6 0.000000150 -0.000000976 -0.000001456 16 6 0.000000139 -0.000000781 0.000000314 17 6 -0.000000386 0.000001864 0.000000419 18 6 0.000000225 -0.000001053 -0.000001610 19 6 0.000000161 -0.000000336 -0.000000030 20 6 -0.000000466 0.000002175 0.000000539 21 6 0.000000191 -0.000001559 0.000003833 22 6 0.000000626 -0.000002578 -0.000001849 23 6 -0.000000191 0.000001103 0.000000118 24 6 0.000000039 -0.000000491 -0.000001386 25 6 -0.000000329 0.000000068 0.000004955 26 6 0.000000284 -0.000001326 -0.000001551 27 6 -0.000000087 0.000001050 -0.000000886 28 6 0.000000250 -0.000000636 -0.000001435 29 6 -0.000000310 0.000001689 -0.000000656 30 6 -0.000000139 0.000000873 -0.000000953 31 6 -0.000000414 0.000001422 -0.000000758 32 1 0.000000226 -0.000001189 -0.000001862 33 1 0.000000168 -0.000001295 0.000001314 34 1 0.000000357 -0.000002269 0.000000970 35 1 -0.000000278 0.000001864 -0.000002225 36 1 -0.000000221 0.000001434 -0.000002540 37 1 -0.000000037 0.000000657 -0.000003693 38 1 -0.000000246 0.000001423 0.000001669 39 1 -0.000000499 0.000002684 0.000000741 40 1 0.000000201 -0.000001233 -0.000000317 41 1 -0.000000603 0.000003295 0.000000817 42 1 0.000000331 -0.000002737 0.000003518 43 1 0.000000740 -0.000003490 -0.000001961 44 1 -0.000000330 0.000001090 0.000005672 45 1 0.000000473 -0.000002459 -0.000001916 46 1 -0.000000265 0.000001668 -0.000000647 47 1 0.000000257 -0.000001293 -0.000001600 48 1 -0.000000513 0.000002836 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005672 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000071 Search for a local minimum. Step number 194 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 194 DE= 5.05D-11 DEPred=-1.77D-11 R=-2.84D+00 Trust test=-2.84D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-9.34647721D-12. 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=T Rises=F RFO-DIIS coefs: 0.21095 0.78905 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 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1.85471 A18 1.91966 0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 -0.00000 0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A47 2.20639 -0.00000 -0.00000 0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A50 2.12368 -0.00000 -0.00000 0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A54 1.92750 -0.00000 -0.00000 -0.00000 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0.00000 0.00214 D80 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 -0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 -0.00000 -0.00000 0.00000 0.00000 0.00114 D86 -3.13688 0.00000 0.00000 0.00000 0.00001 -3.13687 D87 3.13934 -0.00000 -0.00000 0.00000 -0.00000 3.13933 D88 0.00131 -0.00000 -0.00000 0.00000 0.00000 0.00132 D89 -3.05960 0.00000 0.00002 0.00001 0.00004 -3.05956 D90 0.08255 0.00000 0.00002 0.00001 0.00004 0.08259 D91 0.08553 0.00000 0.00003 0.00001 0.00004 0.08557 D92 -3.05551 0.00000 0.00003 0.00001 0.00004 -3.05547 D93 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 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-0.00000 3.14010 D116 -0.00037 -0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.200103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717533 2.571037 2 9 0 -3.569024 -1.119701 1.742115 3 9 0 -7.011742 -1.113248 -1.426519 4 8 0 -0.871374 0.273072 -1.265546 5 7 0 -2.120337 2.042581 0.712822 6 7 0 1.547399 -1.021878 0.237516 7 7 0 -1.811956 2.737055 -0.404593 8 7 0 -3.473026 3.764844 0.721314 9 7 0 8.646057 0.961543 -1.665553 10 6 0 -1.558781 -0.215585 -0.141352 11 6 0 -0.888443 -1.567462 0.262998 12 6 0 -1.430080 0.804263 1.015055 13 6 0 -3.037042 -0.461439 -0.474263 14 6 0 -0.806239 -2.524833 -0.929120 15 6 0 0.476070 -1.387608 0.873745 16 6 0 -3.968786 -0.897419 0.469182 17 6 0 -3.518169 -0.259372 -1.770198 18 6 0 2.649626 -0.972635 1.061988 19 6 0 -5.304878 -1.123494 0.181518 20 6 0 -4.850654 -0.472850 -2.110423 21 6 0 -3.111924 2.667141 1.367509 22 6 0 2.402368 -1.318552 2.368227 23 6 0 -5.723341 -0.901798 -1.122339 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653402 3.757819 -0.355653 26 6 0 5.123525 -0.588462 1.258138 27 6 0 4.012542 -0.142337 -0.838915 28 6 0 6.332666 -0.196586 0.707986 29 6 0 5.216845 0.251261 -1.400589 30 6 0 6.386797 0.227264 -0.628478 31 6 0 7.632069 0.631912 -1.200417 32 1 0 -1.531289 -2.011218 1.029343 33 1 0 -0.370858 1.027313 1.166620 34 1 0 -1.849762 0.411550 1.941052 35 1 0 -0.150371 -2.115427 -1.698760 36 1 0 -1.797037 -2.688992 -1.360406 37 1 0 -0.407145 -3.490114 -0.606782 38 1 0 -1.063172 1.229320 -1.327835 39 1 0 -2.812911 0.067727 -2.525795 40 1 0 -5.990691 -1.460200 0.949694 41 1 0 -5.210846 -0.312618 -3.120350 42 1 0 -3.526588 2.297221 2.294929 43 1 0 3.085495 -1.356977 3.204658 44 1 0 -2.666597 4.519258 -1.123477 45 1 0 5.103900 -0.920159 2.290959 46 1 0 3.102753 -0.125594 -1.428292 47 1 0 7.237927 -0.218732 1.305245 48 1 0 5.258021 0.578622 -2.434085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081989 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128347 4.803031 7 N 5.937853 4.750812 6.550339 2.774374 1.351300 8 N 7.162858 4.990995 6.397772 4.786301 2.189984 9 N 9.353281 12.851148 15.796474 9.550680 11.078833 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257460 9.977698 4.400755 5.653847 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832681 6.107906 4.205307 1.342362 22 C 1.712523 6.007419 10.152227 5.143439 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137370 5.196569 6.605748 25 C 7.079818 5.387875 6.623381 4.018331 2.089938 26 C 4.704442 8.722205 12.439754 6.561252 7.726143 27 C 4.975674 8.068278 11.082544 4.920083 6.692829 28 C 6.079267 9.998252 13.545096 7.484224 8.744550 29 C 6.293515 9.431205 12.304508 6.089756 7.842804 30 C 6.767552 10.322422 13.489058 7.286220 8.801465 31 C 8.192396 11.712862 14.749167 8.511260 10.037923 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280467 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381667 4.951593 6.939516 2.532281 5.194759 36 H 4.783737 3.902339 5.447981 3.104782 5.175962 37 H 3.818126 4.597136 7.066977 3.848513 5.940294 38 H 5.212527 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458151 42 H 5.871820 3.461613 6.134066 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188424 6.698277 44 H 8.013475 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692564 12.674609 7.055242 7.966049 46 H 4.905847 7.453344 10.162602 3.997387 6.046984 47 H 6.778647 10.853239 14.536704 8.521244 9.645807 48 H 7.116990 9.911694 12.426773 6.247265 8.153917 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953519 2.254588 0.000000 9 N 7.612265 10.682346 12.666010 0.000000 10 C 3.231409 2.975144 4.500260 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578371 2.428357 3.609010 10.427796 1.547233 13 C 4.673095 3.425792 4.413723 11.829576 1.535099 14 C 3.026470 5.382756 7.028209 10.101636 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695322 12.928539 2.577940 17 C 5.502027 3.708722 4.733285 12.225792 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442053 19 C 6.853259 5.239071 5.248134 14.226301 3.868046 20 C 6.837348 4.737830 5.279644 13.580007 3.844457 21 C 6.049383 2.198897 1.323978 12.262082 3.605416 22 C 2.314933 6.472790 7.941882 7.775208 4.817180 23 C 7.397789 5.390301 5.499138 14.499887 4.333218 24 C 2.453921 6.697912 8.592405 5.395663 5.551380 25 C 6.390937 1.323776 1.353400 11.713785 4.126992 26 C 3.744088 7.869221 9.650914 4.833086 6.837457 27 C 2.830058 6.511860 8.586856 4.834392 5.615301 28 C 4.878651 8.728056 10.575666 3.510944 7.937045 29 C 4.215342 7.521651 9.610494 3.512008 6.907441 30 C 5.072482 8.577222 10.561842 2.592093 7.972805 31 C 6.467294 9.708480 11.697497 1.163263 9.290404 32 H 3.329280 4.968003 6.101485 10.939751 2.143730 33 H 2.956708 2.732892 4.161229 9.451470 2.160266 34 H 4.061706 3.303249 3.920119 11.111810 2.194169 35 H 2.797755 5.289832 7.174565 9.319120 2.831702 36 H 4.064218 5.509609 6.985306 11.066966 2.767779 37 H 3.259642 6.386863 7.987358 10.143901 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934199 39 H 5.275929 3.553410 4.964689 11.525922 2.708999 40 H 7.584334 6.075596 5.804471 15.064486 4.730885 41 H 7.579722 5.313031 5.865500 13.991201 4.713960 42 H 6.402711 3.228132 2.152452 12.870227 4.015212 43 H 3.358863 7.332995 8.684137 7.746893 5.836767 44 H 7.093253 2.103200 2.150051 11.871281 4.960903 45 H 4.108002 8.274678 9.898318 5.633974 7.127684 46 H 2.448952 5.779021 7.937076 5.653882 4.836757 47 H 5.845272 9.672673 11.442655 3.493067 8.914860 48 H 4.844354 7.665654 9.815280 3.495148 7.235757 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450120 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451825 4.840973 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436772 22 C 3.914509 4.585311 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570824 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704365 8.343392 6.610274 4.731303 27 C 5.221575 5.827125 7.066218 5.376343 4.121958 28 C 7.363541 7.833021 9.447714 7.685364 5.978773 29 C 6.584058 7.093854 8.336227 6.648799 5.507580 30 C 7.546183 8.008601 9.450229 7.707411 6.308817 31 C 8.920647 9.330625 10.749542 9.013527 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575831 34 H 2.767036 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745894 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101405 2.874430 3.939325 6.406793 5.623078 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359230 6.877097 8.609984 6.919077 4.862491 46 H 4.568269 5.232700 6.222543 4.613646 3.713693 47 H 8.303206 8.732988 10.430750 8.661356 6.875694 48 H 7.046910 7.528491 8.586658 6.976503 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309840 6.821786 4.537018 4.997873 22 C 6.661481 7.300766 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271658 9.174084 25 C 4.907324 4.345869 7.246309 5.580868 5.079930 26 C 9.131704 9.162859 2.511223 10.497473 10.528286 27 C 8.122984 7.588978 2.482009 9.424344 8.960034 28 C 10.328026 10.157967 3.780524 11.686264 11.536308 29 C 9.444117 8.757730 3.762024 10.728451 10.118436 30 C 10.474153 9.982419 4.273626 11.797283 11.356347 31 C 11.819740 11.200305 5.702437 13.128434 12.564513 32 H 2.737831 3.854100 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624094 5.471833 5.749615 34 H 2.893107 4.123966 4.788864 4.170149 5.118786 35 H 4.556732 3.846051 4.094836 5.575689 4.996016 36 H 3.357622 3.005542 5.346651 4.139235 3.846867 37 H 4.534871 4.633542 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706025 4.802239 7.096318 4.396602 5.369690 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794191 4.896807 7.949803 6.364290 5.537627 45 H 9.253812 9.553518 2.745285 10.622323 10.893365 46 H 7.362254 6.631093 2.669138 8.618326 7.990154 47 H 11.258332 11.187207 4.656184 12.625502 12.564440 48 H 9.784765 8.841068 4.629541 11.014236 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075053 8.853524 0.000000 24 C 7.810705 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632438 7.934572 0.000000 26 C 8.856270 3.028204 11.109426 1.403498 9.054008 27 C 7.969911 3.776493 9.769571 1.403040 7.738189 28 C 9.891218 4.411627 12.214530 2.425657 9.875124 29 C 9.103145 4.958787 11.004301 2.426308 8.679206 30 C 10.008130 5.219718 12.172679 2.803571 9.708988 31 C 11.232533 6.624900 13.443413 4.232401 10.783127 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648776 3.870787 34 H 2.647582 4.610460 5.110172 6.051165 4.137416 35 H 6.406696 4.867429 5.732639 4.897979 6.524118 36 H 6.152935 5.780641 4.320487 6.397096 6.580597 37 H 7.008955 4.632464 5.935244 5.357775 7.592185 38 H 3.678260 5.671198 5.128457 5.624173 3.141222 39 H 4.690861 7.285078 3.373465 7.429853 4.283892 40 H 5.049437 8.513269 2.162547 9.985749 6.330020 41 H 5.781463 9.439142 2.145188 9.847406 5.545496 42 H 1.081154 6.944905 5.170799 8.200672 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471829 44 H 3.135867 8.483302 6.223466 8.496769 1.081442 45 H 9.012283 2.731842 11.352537 2.165178 9.437360 46 H 7.364651 4.040698 8.865440 2.146876 7.026006 47 H 10.744838 5.071702 13.204325 3.408799 10.789343 48 H 9.427089 5.900527 11.158075 3.409678 8.775977 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520685 8.393763 33 H 5.727769 4.960287 6.829752 6.198003 7.037638 34 H 7.077650 6.511653 8.297133 7.818517 8.630026 35 H 6.236092 4.686391 7.176639 5.873426 7.026256 36 H 7.691760 6.364637 8.751137 7.605343 8.718681 37 H 6.518115 5.549336 7.615839 6.801271 7.744483 38 H 6.947431 5.280469 7.802320 6.356139 7.549520 39 H 8.816788 7.033954 9.704061 8.110288 9.394674 40 H 11.152617 10.246978 12.390330 11.578506 12.591281 41 H 11.227042 9.502885 12.162331 10.583586 11.874604 42 H 9.177503 8.521204 10.292831 9.710326 10.540694 43 H 2.921151 4.322644 4.257230 5.323287 5.301070 44 H 9.614930 8.149990 10.323768 8.968904 10.031459 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355001 3.255475 0.000000 34 H 9.991122 2.608150 1.779345 0.000000 35 H 8.268167 3.059467 4.258618 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529434 1.776222 37 H 9.053865 2.475427 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460216 3.486850 39 H 10.543839 4.313186 4.529720 4.582422 3.541083 40 H 13.949176 4.494022 6.149578 4.651186 6.446159 41 H 13.019937 5.800374 6.602955 6.118750 5.556928 42 H 11.811280 4.913815 3.583907 2.548084 6.842504 43 H 6.635639 5.145359 4.667419 5.392694 5.923646 44 H 11.008174 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841625 5.918594 7.088675 6.704766 46 H 4.597874 5.574038 4.486506 6.014018 3.823010 47 H 2.675311 8.954791 7.711384 9.131681 8.198076 48 H 2.675982 8.049679 6.697065 8.348073 6.086814 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819061 0.000000 39 H 3.160638 4.704100 2.417849 0.000000 40 H 4.942998 6.141592 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419903 7.186383 4.509241 5.359044 4.690381 43 H 6.815658 5.592484 6.666623 8.346201 9.352682 44 H 7.264374 8.337994 3.665573 4.669478 7.148535 45 H 8.005259 6.735962 7.466506 9.319493 11.188413 46 H 5.530240 4.930949 4.381873 6.019715 9.493509 47 H 9.738503 8.532580 8.828262 10.760031 13.291501 48 H 7.848817 7.210254 6.450168 8.087606 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814441 4.166836 9.292440 0.000000 45 H 11.663849 9.210694 2.258233 10.080985 0.000000 46 H 8.486104 7.980011 4.793833 7.413026 4.297529 47 H 13.212368 11.098842 4.705961 11.244858 2.453101 48 H 10.529124 10.123562 6.345222 8.946836 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684970297 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3127 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2437. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 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 0.000000526 -0.000002841 -0.000002043 2 9 0.000000402 -0.000002051 -0.000000397 3 9 -0.000000223 0.000001372 0.000000297 4 8 -0.000000261 0.000001346 0.000000576 5 7 0.000000017 -0.000000888 0.000002833 6 7 0.000000065 -0.000000232 -0.000001368 7 7 -0.000000062 0.000000398 0.000003440 8 7 0.000000030 -0.000000970 0.000005038 9 7 -0.000000322 0.000002074 -0.000000578 10 6 -0.000000005 0.000000055 0.000000181 11 6 0.000000058 -0.000000296 -0.000001437 12 6 0.000000201 -0.000001205 0.000001287 13 6 -0.000000081 0.000000443 0.000000124 14 6 -0.000000099 0.000000950 -0.000002553 15 6 0.000000220 -0.000001041 -0.000001462 16 6 0.000000024 -0.000000674 -0.000000122 17 6 -0.000000327 0.000001843 0.000000554 18 6 0.000000152 -0.000001134 -0.000001579 19 6 0.000000143 -0.000000360 -0.000000030 20 6 -0.000000447 0.000002176 0.000000582 21 6 0.000000209 -0.000001586 0.000003737 22 6 0.000000554 -0.000002613 -0.000001761 23 6 -0.000000227 0.000001082 0.000000184 24 6 0.000000170 -0.000000457 -0.000001313 25 6 -0.000000195 0.000000301 0.000004778 26 6 0.000000341 -0.000001285 -0.000001544 27 6 -0.000000163 0.000001043 -0.000000970 28 6 0.000000157 -0.000000626 -0.000001424 29 6 -0.000000220 0.000001660 -0.000000648 30 6 -0.000000053 0.000000878 -0.000000979 31 6 -0.000000442 0.000001437 -0.000000689 32 1 0.000000272 -0.000001181 -0.000001841 33 1 0.000000192 -0.000001310 0.000001315 34 1 0.000000386 -0.000002223 0.000000923 35 1 -0.000000285 0.000001858 -0.000002216 36 1 -0.000000187 0.000001443 -0.000002516 37 1 -0.000000038 0.000000652 -0.000003688 38 1 -0.000000294 0.000001431 0.000001673 39 1 -0.000000508 0.000002698 0.000000753 40 1 0.000000219 -0.000001239 -0.000000324 41 1 -0.000000622 0.000003301 0.000000792 42 1 0.000000423 -0.000002646 0.000003309 43 1 0.000000709 -0.000003488 -0.000002009 44 1 -0.000000336 0.000001154 0.000005631 45 1 0.000000474 -0.000002419 -0.000001944 46 1 -0.000000279 0.000001635 -0.000000657 47 1 0.000000251 -0.000001273 -0.000001595 48 1 -0.000000522 0.000002805 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000023 Search for a local minimum. Step number 195 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 195 DE= -5.46D-12 DEPred=-3.20D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.90636387D-13. 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=T Rises=F RFO-DIIS coefs: 0.75424 0.24576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.860629D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717559 2.571029 2 9 0 -3.569020 -1.119697 1.742118 3 9 0 -7.011750 -1.113236 -1.426502 4 8 0 -0.871376 0.273062 -1.265555 5 7 0 -2.120324 2.042579 0.712815 6 7 0 1.547395 -1.021882 0.237514 7 7 0 -1.811947 2.737049 -0.404604 8 7 0 -3.473002 3.764851 0.721311 9 7 0 8.646049 0.961574 -1.665538 10 6 0 -1.558781 -0.215591 -0.141357 11 6 0 -0.888446 -1.567469 0.262993 12 6 0 -1.430072 0.804258 1.015048 13 6 0 -3.037044 -0.461440 -0.474262 14 6 0 -0.806244 -2.524841 -0.929125 15 6 0 0.476068 -1.387619 0.873741 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518174 -0.259373 -1.770197 18 6 0 2.649622 -0.972644 1.061985 19 6 0 -5.304879 -1.123486 0.181528 20 6 0 -4.850661 -0.472848 -2.110416 21 6 0 -3.111903 2.667147 1.367508 22 6 0 2.402366 -1.318573 2.368222 23 6 0 -5.723347 -0.901790 -1.122328 24 6 0 3.944634 -0.566128 0.496867 25 6 0 -2.653386 3.757817 -0.355661 26 6 0 5.123518 -0.588451 1.258144 27 6 0 4.012539 -0.142341 -0.838915 28 6 0 6.332659 -0.196567 0.707995 29 6 0 5.216842 0.251265 -1.400586 30 6 0 6.386791 0.227279 -0.628470 31 6 0 7.632061 0.631935 -1.200406 32 1 0 -1.531294 -2.011224 1.029338 33 1 0 -0.370848 1.027304 1.166609 34 1 0 -1.849753 0.411549 1.941047 35 1 0 -0.150373 -2.115438 -1.698764 36 1 0 -1.797042 -2.688995 -1.360413 37 1 0 -0.407155 -3.490124 -0.606786 38 1 0 -1.063170 1.229311 -1.327845 39 1 0 -2.812918 0.067721 -2.525796 40 1 0 -5.990691 -1.460188 0.949706 41 1 0 -5.210857 -0.312615 -3.120342 42 1 0 -3.526563 2.297233 2.294931 43 1 0 3.085493 -1.357005 3.204652 44 1 0 -2.666582 4.519254 -1.123487 45 1 0 5.103892 -0.920143 2.290966 46 1 0 3.102752 -0.125607 -1.428295 47 1 0 7.237917 -0.218703 1.305258 48 1 0 5.258018 0.578623 -2.434083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.081998 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128346 4.803020 7 N 5.937864 4.750811 6.550337 2.774372 1.351300 8 N 7.162866 4.990999 6.397778 4.786302 2.189984 9 N 9.353281 12.851137 15.796475 9.550676 11.078805 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918842 14 C 3.914421 4.091809 6.383441 2.818810 5.028329 15 C 1.750525 4.145913 7.837972 3.024905 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746579 3.663102 18 C 2.538324 6.257453 9.977697 4.400756 5.653838 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832685 6.107913 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143445 5.873026 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636235 11.137370 5.196568 6.605733 25 C 7.079828 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722194 12.439753 6.561251 7.726121 27 C 4.975674 8.068271 11.082547 4.920082 6.692814 28 C 6.079267 9.998241 13.545095 7.484221 8.744525 29 C 6.293515 9.431198 12.304511 6.089754 7.842785 30 C 6.767552 10.322412 13.489059 7.286217 8.801441 31 C 8.192396 11.712851 14.749168 8.511256 10.037896 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349139 3.355398 2.059616 35 H 4.381662 4.951597 6.939526 2.532281 5.194759 36 H 4.783733 3.902346 5.447987 3.104777 5.175962 37 H 3.818118 4.597137 7.066980 3.848512 5.940294 38 H 5.212536 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871825 3.461620 6.134077 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188432 6.698280 44 H 8.013486 6.389354 7.120199 4.612276 3.131186 45 H 4.435788 8.692552 12.674606 7.055240 7.966027 46 H 4.905847 7.453340 10.162606 3.997388 6.046975 47 H 6.778647 10.853226 14.536702 8.521240 9.645780 48 H 7.116990 9.911687 12.426778 6.247263 8.153899 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612266 10.682319 12.665971 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427775 1.547233 13 C 4.673093 3.425791 4.413728 11.829571 1.535099 14 C 3.026474 5.382754 7.028212 10.101645 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695327 12.928532 2.577940 17 C 5.502028 3.708720 4.733290 12.225792 2.548384 18 C 1.377346 5.984840 7.748965 6.865691 4.442051 19 C 6.853256 5.239069 5.248140 14.226297 3.868046 20 C 6.837349 4.737828 5.279651 13.580010 3.844457 21 C 6.049370 2.198897 1.323978 12.262046 3.605418 22 C 2.314934 6.472794 7.941881 7.775208 4.817182 23 C 7.397789 5.390299 5.499145 14.499887 4.333219 24 C 2.453921 6.697899 8.592385 5.395663 5.551376 25 C 6.390927 1.323776 1.353400 11.713752 4.126992 26 C 3.744089 7.869203 9.650885 4.833085 6.837451 27 C 2.830058 6.511847 8.586838 4.834392 5.615297 28 C 4.878652 8.728034 10.575632 3.510943 7.937038 29 C 4.215342 7.521634 9.610470 3.512008 6.907436 30 C 5.072482 8.577200 10.561811 2.592093 7.972798 31 C 6.467294 9.708455 11.697461 1.163263 9.290396 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956694 2.732893 4.161228 9.451445 2.160266 34 H 4.061695 3.303249 3.920119 11.111788 2.194169 35 H 2.797758 5.289830 7.174567 9.319128 2.831703 36 H 4.064221 5.509605 6.985310 11.066973 2.767778 37 H 3.259651 6.386861 7.987360 10.143918 3.502204 38 H 3.785931 1.919978 4.054047 9.718779 1.934198 39 H 5.275931 3.553408 4.964694 11.525925 2.708999 40 H 7.584331 6.075595 5.804477 15.064481 4.730885 41 H 7.579725 5.313028 5.865507 13.991206 4.713961 42 H 6.402698 3.228132 2.152452 12.870189 4.015215 43 H 3.358864 7.333003 8.684138 7.746892 5.836770 44 H 7.093244 2.103200 2.150051 11.871248 4.960903 45 H 4.108003 8.274659 9.898288 5.633974 7.127679 46 H 2.448952 5.779015 7.937066 5.653882 4.836754 47 H 5.845273 9.672649 11.442617 3.493067 8.914852 48 H 4.844354 7.665637 9.815258 3.495149 7.235752 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746622 4.806241 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585311 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570810 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171913 6.704347 8.343388 6.610282 4.731303 27 C 5.221575 5.827113 7.066217 5.376347 4.121958 28 C 7.363542 7.833002 9.447709 7.685372 5.978774 29 C 6.584058 7.093838 8.336225 6.648804 5.507580 30 C 7.546184 8.008582 9.450226 7.707418 6.308817 31 C 8.920648 9.330605 10.749538 9.013536 7.719387 32 H 1.094283 2.817337 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186529 3.545134 1.090927 2.745893 36 H 2.172283 4.240318 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616225 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101408 2.874431 3.939332 6.406799 5.623075 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359231 6.877079 8.609979 6.919086 4.862492 46 H 4.568269 5.232692 6.222544 4.613647 3.713693 47 H 8.303208 8.732966 10.430744 8.661366 6.875695 48 H 7.046910 7.528476 8.586657 6.976508 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309846 6.821774 4.537025 4.997880 22 C 6.661478 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805587 1.470261 9.271654 9.174085 25 C 4.907325 4.345870 7.246302 5.580869 5.079932 26 C 9.131698 9.162859 2.511223 10.497468 10.528286 27 C 8.122981 7.588981 2.482009 9.424343 8.960038 28 C 10.328019 10.157967 3.780524 11.686258 11.536309 29 C 9.444113 8.757732 3.762024 10.728450 10.118439 30 C 10.474147 9.982420 4.273626 11.797279 11.356349 31 C 11.819734 11.200306 5.702437 13.128430 12.564515 32 H 2.737829 3.854097 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123966 4.788853 4.170148 5.118785 35 H 4.556738 3.846058 4.094837 5.575697 4.996025 36 H 3.357628 3.005542 5.346653 4.139242 3.846870 37 H 4.534873 4.633543 4.297253 5.496373 5.577599 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706034 4.802247 7.096303 4.396612 5.369699 43 H 7.580030 8.340404 2.220076 8.921444 9.592405 44 H 5.794191 4.896807 7.949797 6.364289 5.537626 45 H 9.253804 9.553517 2.745285 10.622316 10.893364 46 H 7.362254 6.631098 2.669138 8.618327 7.990159 47 H 11.258324 11.187206 4.656185 12.625495 12.564440 48 H 9.784763 8.841071 4.629541 11.014236 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810684 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632439 7.934556 0.000000 26 C 8.856242 3.028204 11.109424 1.403498 9.053985 27 C 7.969893 3.776494 9.769573 1.403040 7.738174 28 C 9.891186 4.411627 12.214528 2.425657 9.875096 29 C 9.103121 4.958787 11.004303 2.426308 8.679186 30 C 10.008100 5.219718 12.172679 2.803571 9.708961 31 C 11.232499 6.624900 13.443412 4.232401 10.783096 32 H 4.949731 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825928 6.132690 4.648759 3.870787 34 H 2.647583 4.610457 5.110172 6.051150 4.137416 35 H 6.406699 4.867427 5.732648 4.897983 6.524118 36 H 6.152940 5.780640 4.320493 6.397100 6.580596 37 H 7.008957 4.632463 5.935247 5.357786 7.592185 38 H 3.678261 5.671205 5.128457 5.624169 3.141221 39 H 4.690866 7.285082 3.373465 7.429857 4.283893 40 H 5.049443 8.513264 2.162546 9.985744 6.330021 41 H 5.781469 9.439145 2.145188 9.847410 5.545497 42 H 1.081154 6.944899 5.170809 8.200649 3.149823 43 H 7.614238 1.080627 9.824746 2.948849 8.471834 44 H 3.135867 8.483306 6.223466 8.496754 1.081442 45 H 9.012254 2.731841 11.352534 2.165179 9.437337 46 H 7.364640 4.040699 8.865444 2.146876 7.025998 47 H 10.744802 5.071702 13.204323 3.408799 10.789312 48 H 9.427067 5.900528 11.158078 3.409678 8.775958 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077004 7.520686 8.393764 33 H 5.727748 4.960270 6.829728 6.197984 7.037615 34 H 7.077631 6.511639 8.297113 7.818501 8.630007 35 H 6.236098 4.686394 7.176646 5.873431 7.026262 36 H 7.691767 6.364640 8.751145 7.605347 8.718687 37 H 6.518129 5.549345 7.615855 6.801283 7.744498 38 H 6.947425 5.280465 7.802311 6.356132 7.549511 39 H 8.816790 7.033958 9.704063 8.110292 9.394677 40 H 11.152610 10.246976 12.390324 11.578503 12.591276 41 H 11.227044 9.502891 12.162335 10.583592 11.874609 42 H 9.177472 8.521184 10.292796 9.710302 10.540662 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614909 8.149976 10.323741 8.968884 10.031433 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354977 3.255477 0.000000 34 H 9.991101 2.608152 1.779345 0.000000 35 H 8.268174 3.059467 4.258614 4.745711 0.000000 36 H 9.998108 2.498180 4.714950 4.529436 1.776222 37 H 9.053881 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596617 3.460217 3.486850 39 H 10.543842 4.313183 4.529720 4.582422 3.541089 40 H 13.949170 4.494019 6.149577 4.651186 6.446166 41 H 13.019942 5.800371 6.602956 6.118749 5.556937 42 H 11.811244 4.913820 3.583904 2.548084 6.842508 43 H 6.635639 5.145359 4.667424 5.392692 5.923643 44 H 11.008144 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841627 5.918573 7.088655 6.704773 46 H 4.597874 5.574037 4.486494 6.014009 3.823010 47 H 2.675310 8.954793 7.711359 9.131658 8.198084 48 H 2.675982 8.049680 6.697046 8.348058 6.086818 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160635 4.704101 2.417849 0.000000 40 H 4.943007 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419911 7.186388 4.509242 5.359051 4.690391 43 H 6.815656 5.592481 6.666631 8.346205 9.352676 44 H 7.264371 8.337993 3.665572 4.669478 7.148535 45 H 8.005267 6.735979 7.466499 9.319494 11.188405 46 H 5.530239 4.930953 4.381872 6.019721 9.493509 47 H 9.738512 8.532598 8.828252 10.760033 13.291493 48 H 7.848819 7.210264 6.450162 8.087611 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814441 4.166837 9.292447 0.000000 45 H 11.663850 9.210661 2.258231 10.080963 0.000000 46 H 8.486112 7.979999 4.793834 7.413019 4.297529 47 H 13.212370 11.098802 4.705959 11.244827 2.453100 48 H 10.529131 10.123540 6.345223 8.946816 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687402696 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2387 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3382 2813. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 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 0.000000627 -0.000002846 -0.000001890 2 9 0.000000358 -0.000002054 -0.000000446 3 9 -0.000000300 0.000001365 0.000000258 4 8 -0.000000271 0.000001346 0.000000579 5 7 0.000000086 -0.000000857 0.000002854 6 7 0.000000184 -0.000000222 -0.000001408 7 7 -0.000000183 0.000000312 0.000003565 8 7 0.000000054 -0.000000933 0.000004946 9 7 -0.000000372 0.000002038 -0.000000591 10 6 -0.000000062 0.000000113 0.000000166 11 6 0.000000073 -0.000000361 -0.000001515 12 6 0.000000169 -0.000001152 0.000001269 13 6 -0.000000124 0.000000399 0.000000221 14 6 -0.000000140 0.000000993 -0.000002539 15 6 0.000000172 -0.000000968 -0.000001508 16 6 0.000000193 -0.000000614 -0.000000138 17 6 -0.000000303 0.000001842 0.000000578 18 6 0.000000273 -0.000001154 -0.000001402 19 6 0.000000065 -0.000000372 -0.000000078 20 6 -0.000000387 0.000002200 0.000000519 21 6 0.000000253 -0.000001676 0.000003597 22 6 0.000000480 -0.000002568 -0.000001912 23 6 -0.000000184 0.000001054 0.000000312 24 6 0.000000076 -0.000000480 -0.000001313 25 6 -0.000000196 0.000000397 0.000004805 26 6 0.000000258 -0.000001279 -0.000001600 27 6 -0.000000185 0.000001000 -0.000000829 28 6 0.000000132 -0.000000650 -0.000001383 29 6 -0.000000309 0.000001676 -0.000000688 30 6 -0.000000139 0.000000826 -0.000000916 31 6 -0.000000165 0.000001552 -0.000000745 32 1 0.000000273 -0.000001222 -0.000001811 33 1 0.000000234 -0.000001341 0.000001317 34 1 0.000000390 -0.000002220 0.000000913 35 1 -0.000000278 0.000001861 -0.000002220 36 1 -0.000000200 0.000001436 -0.000002519 37 1 -0.000000018 0.000000626 -0.000003687 38 1 -0.000000303 0.000001418 0.000001674 39 1 -0.000000511 0.000002708 0.000000731 40 1 0.000000235 -0.000001238 -0.000000312 41 1 -0.000000625 0.000003299 0.000000795 42 1 0.000000407 -0.000002657 0.000003348 43 1 0.000000641 -0.000003497 -0.000002073 44 1 -0.000000346 0.000001154 0.000005653 45 1 0.000000493 -0.000002432 -0.000001964 46 1 -0.000000295 0.000001645 -0.000000674 47 1 0.000000274 -0.000001285 -0.000001608 48 1 -0.000000501 0.000002819 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000021 Search for a local minimum. Step number 196 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 196 Trust test= 0.00D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.34009782D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 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2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 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3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 0.00000 0.00000 -0.00000 -0.00000 -0.91888 D31 1.25047 0.00000 0.00000 -0.00000 -0.00000 1.25047 D32 -2.98444 0.00000 0.00000 -0.00000 -0.00000 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00000 -0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 -0.00000 -0.00000 1.22853 D36 1.17730 -0.00000 0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 -0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 -0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13125 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0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00131 0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05958 0.00000 0.00000 0.00004 0.00004 -3.05954 D90 0.08257 0.00000 0.00000 0.00004 0.00004 0.08261 D91 0.08555 0.00000 0.00000 0.00004 0.00004 0.08559 D92 -3.05548 0.00000 0.00000 0.00004 0.00004 -3.05544 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00000 0.00001 0.00001 -3.13158 D105 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.103320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717524 2.571041 2 9 0 -3.569025 -1.119699 1.742116 3 9 0 -7.011741 -1.113255 -1.426519 4 8 0 -0.871374 0.273071 -1.265546 5 7 0 -2.120339 2.042582 0.712818 6 7 0 1.547399 -1.021877 0.237518 7 7 0 -1.811958 2.737055 -0.404598 8 7 0 -3.473029 3.764846 0.721304 9 7 0 8.646058 0.961541 -1.665553 10 6 0 -1.558782 -0.215585 -0.141351 11 6 0 -0.888442 -1.567460 0.263002 12 6 0 -1.430082 0.804266 1.015054 13 6 0 -3.037042 -0.461440 -0.474262 14 6 0 -0.806238 -2.524833 -0.929114 15 6 0 0.476071 -1.387604 0.873749 16 6 0 -3.968786 -0.897420 0.469183 17 6 0 -3.518168 -0.259375 -1.770198 18 6 0 2.649626 -0.972633 1.061989 19 6 0 -5.304877 -1.123497 0.181518 20 6 0 -4.850653 -0.472856 -2.110423 21 6 0 -3.111927 2.667143 1.367503 22 6 0 2.402369 -1.318544 2.368230 23 6 0 -5.723340 -0.901803 -1.122339 24 6 0 3.944639 -0.566127 0.496867 25 6 0 -2.653404 3.757818 -0.355662 26 6 0 5.123530 -0.588489 1.258130 27 6 0 4.012538 -0.142311 -0.838907 28 6 0 6.332672 -0.196614 0.707978 29 6 0 5.216841 0.251287 -1.400581 30 6 0 6.386798 0.227263 -0.628478 31 6 0 7.632070 0.631910 -1.200418 32 1 0 -1.531289 -2.011215 1.029348 33 1 0 -0.370860 1.027317 1.166620 34 1 0 -1.849765 0.411555 1.941052 35 1 0 -0.150371 -2.115429 -1.698755 36 1 0 -1.797035 -2.688995 -1.360400 37 1 0 -0.407143 -3.490114 -0.606774 38 1 0 -1.063172 1.229319 -1.327836 39 1 0 -2.812911 0.067723 -2.525795 40 1 0 -5.990690 -1.460202 0.949694 41 1 0 -5.210845 -0.312625 -3.120350 42 1 0 -3.526593 2.297226 2.294922 43 1 0 3.085495 -1.356964 3.204662 44 1 0 -2.666599 4.519256 -1.123487 45 1 0 5.103910 -0.920210 2.290944 46 1 0 3.102745 -0.125548 -1.428278 47 1 0 7.237937 -0.218781 1.305230 48 1 0 5.258013 0.578668 -2.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751024 4.678952 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081988 3.627419 6.201765 2.933429 0.000000 6 N 2.562442 5.333964 8.719877 3.128348 4.803033 7 N 5.937852 4.750813 6.550341 2.774373 1.351300 8 N 7.162857 4.990997 6.397773 4.786300 2.189984 9 N 9.353281 12.851148 15.796474 9.550681 11.078836 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914427 4.091804 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400755 5.653850 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111330 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107906 4.205307 1.342362 22 C 1.712523 6.007420 10.152228 5.143439 5.873027 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636244 11.137370 5.196569 6.605752 25 C 7.079817 5.387876 6.623382 4.018330 2.089938 26 C 4.704441 8.722210 12.439756 6.561258 7.726160 27 C 4.975673 8.068274 11.082542 4.920077 6.692816 28 C 6.079266 9.998256 13.545098 7.484229 8.744566 29 C 6.293515 9.431203 12.304506 6.089752 7.842794 30 C 6.767551 10.322423 13.489058 7.286221 8.801468 31 C 8.192396 11.712863 14.749167 8.511261 10.037926 32 H 2.768476 2.335638 6.072312 3.304541 4.108582 33 H 3.280466 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381668 4.951592 6.939515 2.532281 5.194758 36 H 4.783737 3.902338 5.447979 3.104784 5.175962 37 H 3.818127 4.597135 7.066977 3.848513 5.940294 38 H 5.212526 4.606712 6.393971 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937099 2.570669 2.609465 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461614 6.134066 4.881016 2.132005 43 H 2.447238 6.817475 11.111319 6.188424 6.698277 44 H 8.013474 6.389356 7.120201 4.612276 3.131186 45 H 4.435788 8.692571 12.674612 7.055250 7.966077 46 H 4.905846 7.453337 10.162598 3.997374 6.046957 47 H 6.778647 10.853245 14.536707 8.521252 9.645830 48 H 7.116989 9.911689 12.426770 6.247257 8.153897 6 7 8 9 10 6 N 0.000000 7 N 5.082044 0.000000 8 N 6.953522 2.254588 0.000000 9 N 7.612266 10.682347 12.666012 0.000000 10 C 3.231410 2.975144 4.500260 10.384968 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578373 2.428357 3.609010 10.427799 1.547233 13 C 4.673096 3.425793 4.413723 11.829576 1.535099 14 C 3.026469 5.382756 7.028209 10.101636 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315648 4.695323 12.928539 2.577940 17 C 5.502028 3.708722 4.733284 12.225792 2.548383 18 C 1.377346 5.984847 7.748979 6.865691 4.442054 19 C 6.853259 5.239073 5.248136 14.226301 3.868046 20 C 6.837348 4.737831 5.279644 13.580008 3.844457 21 C 6.049385 2.198897 1.323978 12.262085 3.605416 22 C 2.314934 6.472790 7.941883 7.775207 4.817180 23 C 7.397789 5.390302 5.499139 14.499888 4.333218 24 C 2.453921 6.697914 8.592409 5.395663 5.551381 25 C 6.390939 1.323776 1.353400 11.713787 4.126991 26 C 3.744087 7.869238 9.650935 4.833086 6.837463 27 C 2.830059 6.511845 8.586841 4.834392 5.615296 28 C 4.878651 8.728072 10.575685 3.510944 7.937050 29 C 4.215343 7.521638 9.610480 3.512008 6.907437 30 C 5.072482 8.577224 10.561846 2.592093 7.972806 31 C 6.467294 9.708482 11.697500 1.163263 9.290405 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956712 2.732891 4.161229 9.451473 2.160266 34 H 4.061709 3.303249 3.920119 11.111813 2.194169 35 H 2.797754 5.289831 7.174564 9.319121 2.831702 36 H 4.064218 5.509610 6.985306 11.066966 2.767779 37 H 3.259640 6.386863 7.987358 10.143899 3.502204 38 H 3.785935 1.919979 4.054045 9.718791 1.934199 39 H 5.275929 3.553410 4.964688 11.525923 2.708999 40 H 7.584334 6.075598 5.804473 15.064487 4.730885 41 H 7.579722 5.313031 5.865499 13.991201 4.713960 42 H 6.402715 3.228132 2.152452 12.870231 4.015212 43 H 3.358863 7.332993 8.684137 7.746891 5.836767 44 H 7.093255 2.103200 2.150051 11.871283 4.960903 45 H 4.108000 8.274706 9.898353 5.633975 7.127693 46 H 2.448955 5.778989 7.937044 5.653882 4.836746 47 H 5.845271 9.672697 11.442685 3.493067 8.914867 48 H 4.844356 7.665630 9.815254 3.495148 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072616 0.000000 15 C 1.505741 2.908209 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821704 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450123 5.912663 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840972 5.828232 20 C 4.746621 4.806241 2.442609 4.686512 6.173818 21 C 4.908735 2.534391 3.631217 6.127583 5.436773 22 C 3.914509 4.585312 6.196901 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570827 7.049675 5.332989 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704378 8.343397 6.610266 4.731302 27 C 5.221576 5.827116 7.066214 5.376350 4.121959 28 C 7.363540 7.833033 9.447718 7.685357 5.978773 29 C 6.584059 7.093847 8.336224 6.648805 5.507581 30 C 7.546183 8.008604 9.450230 7.707410 6.308817 31 C 8.920648 9.330628 10.749543 9.013527 7.719387 32 H 1.094284 2.817336 2.632478 2.150598 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767037 1.089875 2.829397 4.236647 3.128197 35 H 2.166450 4.186530 3.545128 1.090927 2.745894 36 H 2.172283 4.240319 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616219 6.467614 41 H 5.630706 5.713421 3.427732 5.394066 7.032028 42 H 5.101405 2.874430 3.939325 6.406793 5.623079 43 H 4.948722 5.464040 7.198743 5.796344 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359227 6.877118 8.609990 6.919063 4.862489 46 H 4.568272 5.232680 6.222536 4.613662 3.713695 47 H 8.303205 8.733005 10.430756 8.661346 6.875693 48 H 7.046912 7.528477 8.586653 6.976514 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645334 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774559 4.309839 6.821790 4.537019 4.997873 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920405 7.805586 1.470261 9.271658 9.174084 25 C 4.907326 4.345869 7.246312 5.580870 5.079931 26 C 9.131708 9.162862 2.511223 10.497476 10.528288 27 C 8.122981 7.588975 2.482009 9.424341 8.960031 28 C 10.328030 10.157970 3.780524 11.686267 11.536310 29 C 9.444114 8.757727 3.762024 10.728449 10.118433 30 C 10.474153 9.982419 4.273626 11.797284 11.356347 31 C 11.819741 11.200306 5.702437 13.128435 12.564513 32 H 2.737831 3.854101 4.308105 3.968227 4.821088 33 H 4.139578 4.492886 3.624098 5.471833 5.749615 34 H 2.893106 4.123966 4.788867 4.170149 5.118785 35 H 4.556731 3.846050 4.094835 5.575687 4.996015 36 H 3.357620 3.005542 5.346650 4.139233 3.846867 37 H 4.534870 4.633542 4.297245 5.496370 5.577597 38 H 4.024288 2.904979 4.934038 5.079957 4.225501 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706025 4.802237 7.096322 4.396602 5.369689 43 H 7.580033 8.340402 2.220076 8.921449 9.592404 44 H 5.794192 4.896807 7.949804 6.364291 5.537627 45 H 9.253818 9.553523 2.745284 10.622328 10.893368 46 H 7.362248 6.631087 2.669138 8.618321 7.990149 47 H 11.258337 11.187212 4.656184 12.625507 12.564443 48 H 9.784760 8.841063 4.629541 11.014232 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075053 8.853524 0.000000 24 C 7.810709 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934575 0.000000 26 C 8.856290 3.028205 11.109428 1.403498 9.054028 27 C 7.969898 3.776492 9.769569 1.403040 7.738172 28 C 9.891236 4.411627 12.214532 2.425657 9.875142 29 C 9.103133 4.958786 11.004299 2.426308 8.679192 30 C 10.008133 5.219717 12.172680 2.803571 9.708990 31 C 11.232536 6.624899 13.443413 4.232401 10.783129 32 H 4.949728 4.212607 4.840852 5.688374 6.038141 33 H 3.200443 3.825928 6.132690 4.648780 3.870786 34 H 2.647582 4.610462 5.110172 6.051169 4.137415 35 H 6.406695 4.867430 5.732637 4.897978 6.524117 36 H 6.152935 5.780641 4.320486 6.397095 6.580597 37 H 7.008955 4.632463 5.935244 5.357772 7.592185 38 H 3.678259 5.671198 5.128458 5.624174 3.141221 39 H 4.690860 7.285078 3.373465 7.429854 4.283891 40 H 5.049438 8.513269 2.162547 9.985749 6.330022 41 H 5.781462 9.439143 2.145188 9.847406 5.545495 42 H 1.081154 6.944908 5.170799 8.200676 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471827 44 H 3.135867 8.483302 6.223467 8.496771 1.081442 45 H 9.012315 2.731843 11.352541 2.165178 9.437392 46 H 7.364622 4.040697 8.865435 2.146876 7.025972 47 H 10.744865 5.071702 13.204329 3.408799 10.789371 48 H 9.427067 5.900526 11.158071 3.409678 8.775950 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141432 8.077001 7.520686 8.393763 33 H 5.727786 4.960276 6.829766 6.197995 7.037641 34 H 7.077663 6.511645 8.297145 7.818511 8.630029 35 H 6.236084 4.686399 7.176633 5.873433 7.026256 36 H 7.691752 6.364644 8.751131 7.605349 8.718681 37 H 6.518101 5.549346 7.615827 6.801279 7.744481 38 H 6.947441 5.280459 7.802329 6.356131 7.549521 39 H 8.816791 7.033950 9.704064 8.110285 9.394674 40 H 11.152620 10.246975 12.390333 11.578504 12.591282 41 H 11.227044 9.502883 12.162333 10.583584 11.874604 42 H 9.177523 8.521192 10.292849 9.710317 10.540699 43 H 2.921152 4.322642 4.257230 5.323285 5.301069 44 H 9.614950 8.149973 10.323786 8.968888 10.031461 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355004 3.255475 0.000000 34 H 9.991125 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258619 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529434 1.776223 37 H 9.053863 2.475427 4.853187 4.878073 1.774293 38 H 8.716671 4.034416 2.596616 3.460216 3.486850 39 H 10.543840 4.313186 4.529720 4.582422 3.541082 40 H 13.949176 4.494021 6.149578 4.651186 6.446157 41 H 13.019937 5.800374 6.602955 6.118749 5.556927 42 H 11.811284 4.913815 3.583907 2.548084 6.842503 43 H 6.635638 5.145360 4.667419 5.392695 5.923647 44 H 11.008176 6.969266 4.765358 5.189587 7.119085 45 H 4.581514 6.841621 5.918620 7.088696 6.704753 46 H 4.597874 5.574041 4.486482 6.014001 3.823028 47 H 2.675311 8.954789 7.711404 9.131698 8.198066 48 H 2.675982 8.049682 6.697049 8.348061 6.086827 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986578 4.819062 0.000000 39 H 3.160639 4.704101 2.417850 0.000000 40 H 4.942996 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419902 7.186384 4.509240 5.359043 4.690382 43 H 6.815658 5.592485 6.666621 8.346200 9.352683 44 H 7.264375 8.337993 3.665572 4.669477 7.148537 45 H 8.005245 6.735939 7.466521 9.319497 11.188418 46 H 5.530254 4.930971 4.381850 6.019708 9.493504 47 H 9.738494 8.532562 8.828275 10.760036 13.291505 48 H 7.848827 7.210269 6.450153 8.087601 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.484545 7.609234 0.000000 44 H 5.814441 4.166836 9.292438 0.000000 45 H 11.663851 9.210726 2.258236 10.081017 0.000000 46 H 8.486099 7.979985 4.793830 7.412990 4.297529 47 H 13.212371 11.098868 4.705961 11.244886 2.453101 48 H 10.529120 10.123542 6.345219 8.946805 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684542134 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2092 129. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3366 1631. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 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 0.000000408 -0.000002837 -0.000002031 2 9 0.000000402 -0.000002058 -0.000000381 3 9 -0.000000160 0.000001382 0.000000321 4 8 -0.000000221 0.000001303 0.000000564 5 7 0.000000143 -0.000000973 0.000002778 6 7 -0.000000095 -0.000000205 -0.000001219 7 7 -0.000000137 0.000000510 0.000003323 8 7 0.000000069 -0.000000963 0.000004945 9 7 -0.000000399 0.000002057 -0.000000548 10 6 0.000000083 0.000000065 0.000000165 11 6 0.000000134 -0.000000314 -0.000001347 12 6 0.000000234 -0.000001265 0.000001315 13 6 -0.000000004 0.000000476 0.000000085 14 6 -0.000000071 0.000000955 -0.000002573 15 6 0.000000391 -0.000001035 -0.000001597 16 6 -0.000000048 -0.000000711 0.000000040 17 6 -0.000000442 0.000001843 0.000000408 18 6 0.000000090 -0.000001131 -0.000001790 19 6 0.000000109 -0.000000362 -0.000000045 20 6 -0.000000455 0.000002163 0.000000632 21 6 0.000000071 -0.000001469 0.000003806 22 6 0.000000593 -0.000002632 -0.000001730 23 6 -0.000000235 0.000001112 0.000000082 24 6 0.000000206 -0.000000445 -0.000001306 25 6 -0.000000169 0.000000264 0.000004875 26 6 0.000000300 -0.000001286 -0.000001555 27 6 -0.000000165 0.000001038 -0.000000972 28 6 0.000000129 -0.000000667 -0.000001273 29 6 -0.000000355 0.000001640 -0.000000689 30 6 -0.000000183 0.000000858 -0.000000973 31 6 -0.000000155 0.000001521 -0.000000803 32 1 0.000000255 -0.000001168 -0.000001836 33 1 0.000000195 -0.000001323 0.000001306 34 1 0.000000371 -0.000002234 0.000000944 35 1 -0.000000293 0.000001853 -0.000002211 36 1 -0.000000201 0.000001444 -0.000002520 37 1 -0.000000052 0.000000666 -0.000003689 38 1 -0.000000333 0.000001432 0.000001701 39 1 -0.000000489 0.000002700 0.000000762 40 1 0.000000217 -0.000001237 -0.000000316 41 1 -0.000000610 0.000003296 0.000000818 42 1 0.000000419 -0.000002663 0.000003357 43 1 0.000000753 -0.000003497 -0.000001953 44 1 -0.000000334 0.000001131 0.000005646 45 1 0.000000487 -0.000002410 -0.000001945 46 1 -0.000000251 0.000001623 -0.000000644 47 1 0.000000295 -0.000001256 -0.000001589 48 1 -0.000000498 0.000002810 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000046 Search for a local minimum. Step number 197 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 197 DE= -2.68D-11 DEPred=-3.10D-12 R= 8.65D+00 Trust test= 8.65D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.53072486D-12. 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=T Rises=F RFO-DIIS coefs: 0.22449 0.77551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 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0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 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-0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.142276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717540 2.571034 2 9 0 -3.569023 -1.119701 1.742116 3 9 0 -7.011744 -1.113245 -1.426514 4 8 0 -0.871375 0.273070 -1.265549 5 7 0 -2.120334 2.042580 0.712821 6 7 0 1.547398 -1.021879 0.237515 7 7 0 -1.811954 2.737054 -0.404595 8 7 0 -3.473020 3.764846 0.721314 9 7 0 8.646056 0.961550 -1.665549 10 6 0 -1.558781 -0.215587 -0.141353 11 6 0 -0.888443 -1.567464 0.262996 12 6 0 -1.430078 0.804261 1.015053 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806240 -2.524834 -0.929122 15 6 0 0.476070 -1.387611 0.873744 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518171 -0.259371 -1.770198 18 6 0 2.649625 -0.972638 1.061987 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850656 -0.472849 -2.110421 21 6 0 -3.111919 2.667142 1.367510 22 6 0 2.402367 -1.318557 2.368225 23 6 0 -5.723343 -0.901795 -1.122336 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653398 3.757819 -0.355654 26 6 0 5.123522 -0.588456 1.258140 27 6 0 4.012542 -0.142342 -0.838916 28 6 0 6.332664 -0.196578 0.707989 29 6 0 5.216845 0.251258 -1.400589 30 6 0 6.386796 0.227267 -0.628476 31 6 0 7.632068 0.631917 -1.200414 32 1 0 -1.531290 -2.011220 1.029341 33 1 0 -0.370855 1.027310 1.166618 34 1 0 -1.849760 0.411549 1.941051 35 1 0 -0.150371 -2.115429 -1.698761 36 1 0 -1.797038 -2.688992 -1.360409 37 1 0 -0.407147 -3.490117 -0.606784 38 1 0 -1.063172 1.229318 -1.327837 39 1 0 -2.812914 0.067727 -2.525795 40 1 0 -5.990691 -1.460197 0.949697 41 1 0 -5.210850 -0.312616 -3.120347 42 1 0 -3.526582 2.297224 2.294930 43 1 0 3.085494 -1.356984 3.204656 44 1 0 -2.666594 4.519257 -1.123478 45 1 0 5.103897 -0.920149 2.290963 46 1 0 3.102754 -0.125603 -1.428295 47 1 0 7.237923 -0.218719 1.305250 48 1 0 5.258022 0.578616 -2.434087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081991 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803028 7 N 5.937856 4.750812 6.550339 2.774373 1.351300 8 N 7.162859 4.990997 6.397773 4.786301 2.189984 9 N 9.353281 12.851145 15.796475 9.550680 11.078827 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257458 9.977698 4.400755 5.653844 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143440 5.873026 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137370 5.196569 6.605744 25 C 7.079820 5.387875 6.623381 4.018331 2.089938 26 C 4.704442 8.722201 12.439754 6.561252 7.726136 27 C 4.975674 8.068276 11.082545 4.920084 6.692827 28 C 6.079267 9.998249 13.545096 7.484223 8.744542 29 C 6.293515 9.431204 12.304509 6.089757 7.842801 30 C 6.767552 10.322420 13.489059 7.286220 8.801459 31 C 8.192396 11.712859 14.749167 8.511260 10.037917 32 H 2.768475 2.335639 6.072311 3.304540 4.108582 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939519 2.532281 5.194759 36 H 4.783736 3.902341 5.447983 3.104781 5.175962 37 H 3.818125 4.597136 7.066978 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871821 3.461615 6.134069 4.881017 2.132005 43 H 2.447238 6.817472 11.111317 6.188427 6.698278 44 H 8.013478 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692560 12.674608 7.055241 7.966041 46 H 4.905847 7.453344 10.162604 3.997390 6.046986 47 H 6.778647 10.853235 14.536703 8.521243 9.645798 48 H 7.116990 9.911693 12.426775 6.247267 8.153916 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682340 12.666001 0.000000 10 C 3.231408 2.975144 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578368 2.428357 3.609010 10.427791 1.547233 13 C 4.673095 3.425792 4.413724 11.829575 1.535099 14 C 3.026471 5.382756 7.028210 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315647 4.695324 12.928537 2.577940 17 C 5.502028 3.708721 4.733286 12.225792 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226300 3.868046 20 C 6.837348 4.737830 5.279646 13.580009 3.844457 21 C 6.049380 2.198897 1.323978 12.262073 3.605416 22 C 2.314934 6.472791 7.941881 7.775208 4.817180 23 C 7.397789 5.390301 5.499140 14.499888 4.333218 24 C 2.453921 6.697909 8.592400 5.395663 5.551379 25 C 6.390935 1.323776 1.353400 11.713778 4.126992 26 C 3.744089 7.869215 9.650904 4.833086 6.837455 27 C 2.830058 6.511859 8.586855 4.834392 5.615301 28 C 4.878651 8.728049 10.575656 3.510944 7.937043 29 C 4.215342 7.521649 9.610491 3.512008 6.907441 30 C 5.072482 8.577217 10.561835 2.592093 7.972804 31 C 6.467294 9.708475 11.697489 1.163263 9.290402 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161229 9.451464 2.160266 34 H 4.061703 3.303249 3.920119 11.111805 2.194169 35 H 2.797756 5.289831 7.174566 9.319122 2.831702 36 H 4.064219 5.509608 6.985307 11.066967 2.767778 37 H 3.259645 6.386863 7.987359 10.143905 3.502204 38 H 3.785933 1.919979 4.054046 9.718788 1.934198 39 H 5.275930 3.553410 4.964690 11.525924 2.708999 40 H 7.584333 6.075596 5.804472 15.064485 4.730885 41 H 7.579723 5.313030 5.865502 13.991203 4.713961 42 H 6.402708 3.228132 2.152452 12.870218 4.015213 43 H 3.358863 7.332997 8.684137 7.746893 5.836768 44 H 7.093251 2.103200 2.150051 11.871274 4.960903 45 H 4.108002 8.274670 9.898307 5.633974 7.127682 46 H 2.448952 5.779025 7.937079 5.653882 4.836758 47 H 5.845272 9.672665 11.442643 3.493067 8.914857 48 H 4.844354 7.665654 9.815279 3.495149 7.235757 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704359 8.343391 6.610277 4.731303 27 C 5.221575 5.827124 7.066218 5.376343 4.121958 28 C 7.363541 7.833015 9.447713 7.685366 5.978773 29 C 6.584058 7.093851 8.336227 6.648799 5.507580 30 C 7.546183 8.008597 9.450229 7.707413 6.308817 31 C 8.920648 9.330620 10.749541 9.013529 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359230 6.877090 8.609982 6.919081 4.862491 46 H 4.568269 5.232701 6.222545 4.613644 3.713693 47 H 8.303207 8.732980 10.430748 8.661359 6.875694 48 H 7.046910 7.528489 8.586659 6.976502 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309841 6.821783 4.537020 4.997875 22 C 6.661480 7.300766 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174084 25 C 4.907325 4.345869 7.246308 5.580869 5.079931 26 C 9.131702 9.162859 2.511223 10.497472 10.528286 27 C 8.122984 7.588980 2.482009 9.424344 8.960036 28 C 10.328024 10.157967 3.780524 11.686262 11.536308 29 C 9.444116 8.757731 3.762024 10.728452 10.118437 30 C 10.474151 9.982420 4.273626 11.797283 11.356348 31 C 11.819739 11.200306 5.702437 13.128433 12.564514 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624091 5.471832 5.749615 34 H 2.893106 4.123966 4.788861 4.170149 5.118786 35 H 4.556734 3.846053 4.094836 5.575692 4.996019 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706027 4.802241 7.096314 4.396605 5.369692 43 H 7.580032 8.340403 2.220076 8.921447 9.592404 44 H 5.794191 4.896807 7.949801 6.364290 5.537627 45 H 9.253809 9.553518 2.745285 10.622321 10.893364 46 H 7.362255 6.631096 2.669138 8.618327 7.990157 47 H 11.258329 11.187207 4.656185 12.625500 12.564440 48 H 9.784765 8.841070 4.629541 11.014237 10.168368 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810700 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934568 0.000000 26 C 8.856261 3.028204 11.109425 1.403498 9.054000 27 C 7.969909 3.776493 9.769573 1.403040 7.738188 28 C 9.891208 4.411627 12.214529 2.425657 9.875115 29 C 9.103141 4.958787 11.004302 2.426308 8.679204 30 C 10.008123 5.219718 12.172680 2.803571 9.708982 31 C 11.232525 6.624900 13.443413 4.232401 10.783120 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648772 3.870787 34 H 2.647582 4.610459 5.110172 6.051161 4.137416 35 H 6.406697 4.867428 5.732642 4.897980 6.524118 36 H 6.152936 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141222 39 H 4.690862 7.285079 3.373465 7.429855 4.283893 40 H 5.049438 8.513267 2.162547 9.985748 6.330020 41 H 5.781465 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944903 5.170802 8.200666 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471830 44 H 3.135867 8.483303 6.223466 8.496765 1.081442 45 H 9.012272 2.731842 11.352536 2.165178 9.437351 46 H 7.364652 4.040699 8.865442 2.146876 7.026009 47 H 10.744827 5.071702 13.204325 3.408799 10.789332 48 H 9.427087 5.900527 11.158076 3.409678 8.775977 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141431 8.077003 7.520685 8.393763 33 H 5.727762 4.960284 6.829745 6.198000 7.037632 34 H 7.077644 6.511651 8.297127 7.818514 8.630021 35 H 6.236094 4.686390 7.176642 5.873426 7.026257 36 H 7.691762 6.364637 8.751140 7.605343 8.718682 37 H 6.518120 5.549337 7.615844 6.801273 7.744487 38 H 6.947429 5.280470 7.802318 6.356140 7.549518 39 H 8.816788 7.033956 9.704061 8.110290 9.394675 40 H 11.152615 10.246978 12.390328 11.578506 12.591280 41 H 11.227043 9.502888 12.162333 10.583588 11.874606 42 H 9.177493 8.521201 10.292821 9.710322 10.540687 43 H 2.921151 4.322644 4.257229 5.323288 5.301070 44 H 9.614923 8.149990 10.323760 8.968903 10.031454 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354995 3.255476 0.000000 34 H 9.991117 2.608150 1.779345 0.000000 35 H 8.268169 3.059467 4.258617 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529434 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313185 4.529720 4.582422 3.541085 40 H 13.949175 4.494021 6.149578 4.651186 6.446161 41 H 13.019939 5.800373 6.602955 6.118750 5.556931 42 H 11.811272 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667420 5.392693 5.923645 44 H 11.008168 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841625 5.918586 7.088667 6.704769 46 H 4.597874 5.574037 4.486506 6.014018 3.823007 47 H 2.675311 8.954792 7.711376 9.131674 8.198079 48 H 2.675983 8.049679 6.697063 8.348071 6.086813 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186384 4.509241 5.359046 4.690384 43 H 6.815657 5.592484 6.666625 8.346202 9.352680 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005262 6.735969 7.466503 9.319493 11.188411 46 H 5.530237 4.930947 4.381876 6.019718 9.493510 47 H 9.738506 8.532586 8.828258 10.760032 13.291498 48 H 7.848815 7.210254 6.450169 8.087609 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663849 9.210682 2.258232 10.080975 0.000000 46 H 8.486107 7.980012 4.793833 7.413030 4.297529 47 H 13.212368 11.098829 4.705960 11.244847 2.453100 48 H 10.529127 10.123560 6.345222 8.946836 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685346464 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2585 159. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2923 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 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 0.000000610 -0.000002843 -0.000001977 2 9 0.000000386 -0.000002045 -0.000000437 3 9 -0.000000270 0.000001369 0.000000274 4 8 -0.000000254 0.000001369 0.000000574 5 7 0.000000036 -0.000000868 0.000002815 6 7 0.000000185 -0.000000217 -0.000001414 7 7 -0.000000103 0.000000321 0.000003530 8 7 0.000000043 -0.000000918 0.000004990 9 7 -0.000000353 0.000002059 -0.000000571 10 6 -0.000000060 0.000000089 0.000000183 11 6 0.000000045 -0.000000320 -0.000001499 12 6 0.000000161 -0.000001147 0.000001273 13 6 -0.000000111 0.000000404 0.000000203 14 6 -0.000000120 0.000000973 -0.000002541 15 6 0.000000116 -0.000001030 -0.000001444 16 6 0.000000121 -0.000000648 -0.000000135 17 6 -0.000000301 0.000001845 0.000000574 18 6 0.000000263 -0.000001144 -0.000001425 19 6 0.000000112 -0.000000363 -0.000000051 20 6 -0.000000422 0.000002189 0.000000532 21 6 0.000000278 -0.000001661 0.000003671 22 6 0.000000507 -0.000002580 -0.000001887 23 6 -0.000000207 0.000001064 0.000000266 24 6 0.000000123 -0.000000474 -0.000001318 25 6 -0.000000217 0.000000340 0.000004784 26 6 0.000000236 -0.000001291 -0.000001602 27 6 -0.000000167 0.000001010 -0.000000840 28 6 0.000000145 -0.000000668 -0.000001336 29 6 -0.000000339 0.000001676 -0.000000714 30 6 -0.000000152 0.000000834 -0.000000910 31 6 -0.000000198 0.000001527 -0.000000787 32 1 0.000000270 -0.000001204 -0.000001821 33 1 0.000000211 -0.000001326 0.000001313 34 1 0.000000392 -0.000002228 0.000000924 35 1 -0.000000278 0.000001860 -0.000002222 36 1 -0.000000194 0.000001441 -0.000002518 37 1 -0.000000025 0.000000637 -0.000003686 38 1 -0.000000286 0.000001422 0.000001668 39 1 -0.000000517 0.000002701 0.000000735 40 1 0.000000225 -0.000001236 -0.000000322 41 1 -0.000000624 0.000003299 0.000000791 42 1 0.000000405 -0.000002656 0.000003342 43 1 0.000000665 -0.000003491 -0.000002052 44 1 -0.000000340 0.000001155 0.000005635 45 1 0.000000493 -0.000002431 -0.000001961 46 1 -0.000000277 0.000001655 -0.000000670 47 1 0.000000283 -0.000001283 -0.000001609 48 1 -0.000000497 0.000002830 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000019 Search for a local minimum. Step number 198 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 198 DE= 4.18D-11 DEPred=-1.14D-11 R=-3.66D+00 Trust test=-3.66D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.65863511D-13. 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=T Rises=F RFO-DIIS coefs: 0.69549 0.30451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.161128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571033 2 9 0 -3.569021 -1.119696 1.742119 3 9 0 -7.011747 -1.113242 -1.426506 4 8 0 -0.871375 0.273063 -1.265553 5 7 0 -2.120328 2.042580 0.712814 6 7 0 1.547396 -1.021881 0.237515 7 7 0 -1.811950 2.737050 -0.404605 8 7 0 -3.473009 3.764850 0.721307 9 7 0 8.646051 0.961566 -1.665541 10 6 0 -1.558781 -0.215590 -0.141356 11 6 0 -0.888445 -1.567467 0.262996 12 6 0 -1.430074 0.804261 1.015048 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806242 -2.524840 -0.929120 15 6 0 0.476068 -1.387615 0.873744 16 6 0 -3.968786 -0.897416 0.469186 17 6 0 -3.518173 -0.259376 -1.770197 18 6 0 2.649623 -0.972641 1.061987 19 6 0 -5.304879 -1.123488 0.181526 20 6 0 -4.850659 -0.472852 -2.110418 21 6 0 -3.111909 2.667147 1.367505 22 6 0 2.402367 -1.318564 2.368225 23 6 0 -5.723345 -0.901794 -1.122330 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653391 3.757817 -0.355664 26 6 0 5.123523 -0.588469 1.258138 27 6 0 4.012537 -0.142325 -0.838910 28 6 0 6.332664 -0.196587 0.707988 29 6 0 5.216840 0.251279 -1.400581 30 6 0 6.386792 0.227275 -0.628472 31 6 0 7.632064 0.631929 -1.200409 32 1 0 -1.531292 -2.011221 1.029341 33 1 0 -0.370851 1.027308 1.166610 34 1 0 -1.849755 0.411552 1.941047 35 1 0 -0.150372 -2.115437 -1.698760 36 1 0 -1.797040 -2.688996 -1.360408 37 1 0 -0.407152 -3.490122 -0.606780 38 1 0 -1.063171 1.229312 -1.327844 39 1 0 -2.812917 0.067719 -2.525796 40 1 0 -5.990691 -1.460190 0.949704 41 1 0 -5.210854 -0.312621 -3.120344 42 1 0 -3.526570 2.297233 2.294927 43 1 0 3.085494 -1.356992 3.204656 44 1 0 -2.666587 4.519253 -1.123490 45 1 0 5.103899 -0.920176 2.290956 46 1 0 3.102747 -0.125577 -1.428286 47 1 0 7.237925 -0.218738 1.305246 48 1 0 5.258014 0.578650 -2.434075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803023 7 N 5.937861 4.750811 6.550338 2.774373 1.351300 8 N 7.162864 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851140 15.796475 9.550677 11.078813 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678391 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400756 5.653841 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832684 6.107911 4.205309 1.342362 22 C 1.712523 6.007415 10.152225 5.143443 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636237 11.137370 5.196569 6.605738 25 C 7.079825 5.387876 6.623382 4.018331 2.089938 26 C 4.704441 8.722199 12.439754 6.561254 7.726136 27 C 4.975674 8.068270 11.082545 4.920079 6.692809 28 C 6.079266 9.998246 13.545096 7.484225 8.744539 29 C 6.293515 9.431198 12.304509 6.089752 7.842782 30 C 6.767551 10.322415 13.489059 7.286218 8.801448 31 C 8.192396 11.712854 14.749168 8.511258 10.037903 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939523 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104778 5.175962 37 H 3.818121 4.597136 7.066979 3.848513 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461618 6.134074 4.881019 2.132005 43 H 2.447238 6.817469 11.111316 6.188430 6.698279 44 H 8.013483 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692559 12.674608 7.055246 7.966048 46 H 4.905847 7.453337 10.162603 3.997380 6.046961 47 H 6.778647 10.853233 14.536704 8.521246 9.645799 48 H 7.116990 9.911686 12.426775 6.247259 8.153891 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682326 12.665981 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427781 1.547233 13 C 4.673094 3.425791 4.413726 11.829573 1.535099 14 C 3.026473 5.382755 7.028211 10.101643 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928534 2.577940 17 C 5.502028 3.708720 4.733289 12.225793 2.548383 18 C 1.377346 5.984842 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226298 3.868046 20 C 6.837349 4.737829 5.279649 13.580010 3.844457 21 C 6.049374 2.198897 1.323978 12.262055 3.605418 22 C 2.314934 6.472793 7.941881 7.775208 4.817181 23 C 7.397789 5.390300 5.499143 14.499888 4.333218 24 C 2.453921 6.697903 8.592391 5.395663 5.551378 25 C 6.390930 1.323776 1.353400 11.713761 4.126992 26 C 3.744088 7.869217 9.650903 4.833086 6.837456 27 C 2.830058 6.511841 8.586833 4.834392 5.615295 28 C 4.878651 8.728048 10.575651 3.510944 7.937043 29 C 4.215343 7.521630 9.610467 3.512008 6.907435 30 C 5.072482 8.577206 10.561819 2.592093 7.972800 31 C 6.467294 9.708462 11.697471 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956698 2.732892 4.161228 9.451451 2.160266 34 H 4.061698 3.303249 3.920119 11.111793 2.194169 35 H 2.797757 5.289830 7.174567 9.319127 2.831703 36 H 4.064220 5.509606 6.985309 11.066972 2.767778 37 H 3.259648 6.386862 7.987360 10.143914 3.502204 38 H 3.785932 1.919978 4.054047 9.718782 1.934199 39 H 5.275931 3.553409 4.964693 11.525925 2.708999 40 H 7.584332 6.075595 5.804475 15.064483 4.730885 41 H 7.579724 5.313029 5.865505 13.991206 4.713961 42 H 6.402702 3.228132 2.152452 12.870199 4.015214 43 H 3.358863 7.333000 8.684137 7.746892 5.836769 44 H 7.093247 2.103200 2.150051 11.871257 4.960903 45 H 4.108002 8.274680 9.898315 5.633974 7.127685 46 H 2.448953 5.778997 7.937049 5.653883 4.836749 47 H 5.845272 9.672668 11.442643 3.493067 8.914858 48 H 4.844355 7.665627 9.815247 3.495149 7.235749 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585311 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704358 8.343392 6.610275 4.731303 27 C 5.221576 5.827109 7.066215 5.376351 4.121958 28 C 7.363541 7.833012 9.447713 7.685367 5.978773 29 C 6.584059 7.093837 8.336224 6.648806 5.507580 30 C 7.546184 8.008587 9.450227 7.707416 6.308817 31 C 8.920648 9.330610 10.749539 9.013534 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359229 6.877095 8.609984 6.919076 4.862490 46 H 4.568270 5.232681 6.222539 4.613656 3.713694 47 H 8.303206 8.732980 10.430749 8.661358 6.875694 48 H 7.046911 7.528471 8.586654 6.976513 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821778 4.537023 4.997878 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271655 9.174085 25 C 4.907325 4.345870 7.246305 5.580869 5.079932 26 C 9.131701 9.162861 2.511223 10.497471 10.528288 27 C 8.122980 7.588978 2.482009 9.424341 8.960035 28 C 10.328023 10.157969 3.780524 11.686261 11.536310 29 C 9.444112 8.757730 3.762024 10.728449 10.118437 30 C 10.474148 9.982420 4.273626 11.797281 11.356349 31 C 11.819736 11.200306 5.702437 13.128431 12.564515 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788856 4.170149 5.118785 35 H 4.556736 3.846056 4.094836 5.575695 4.996023 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802245 7.096308 4.396610 5.369697 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794191 4.896807 7.949799 6.364290 5.537627 45 H 9.253809 9.553520 2.745285 10.622320 10.893366 46 H 7.362250 6.631093 2.669138 8.618323 7.990155 47 H 11.258329 11.187209 4.656185 12.625499 12.564442 48 H 9.784760 8.841068 4.629541 11.014234 10.168367 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810690 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934561 0.000000 26 C 8.856259 3.028204 11.109426 1.403498 9.054002 27 C 7.969889 3.776493 9.769571 1.403040 7.738167 28 C 9.891202 4.411627 12.214529 2.425657 9.875113 29 C 9.103119 4.958787 11.004301 2.426308 8.679182 30 C 10.008108 5.219718 12.172679 2.803571 9.708968 31 C 11.232508 6.624900 13.443413 4.232401 10.783105 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648764 3.870787 34 H 2.647583 4.610458 5.110172 6.051154 4.137416 35 H 6.406698 4.867427 5.732645 4.897982 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580596 37 H 7.008957 4.632463 5.935246 5.357782 7.592185 38 H 3.678261 5.671203 5.128457 5.624171 3.141222 39 H 4.690865 7.285081 3.373465 7.429856 4.283893 40 H 5.049441 8.513265 2.162546 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847409 5.545497 42 H 1.081154 6.944901 5.170807 8.200656 3.149823 43 H 7.614237 1.080627 9.824747 2.948848 8.471832 44 H 3.135867 8.483306 6.223466 8.496759 1.081442 45 H 9.012278 2.731842 11.352536 2.165178 9.437361 46 H 7.364625 4.040698 8.865440 2.146876 7.025980 47 H 10.744825 5.071702 13.204325 3.408799 10.789335 48 H 9.427059 5.900527 11.158075 3.409678 8.775946 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520686 8.393764 33 H 5.727761 4.960267 6.829741 6.197982 7.037621 34 H 7.077642 6.511637 8.297123 7.818500 8.630012 35 H 6.236092 4.686398 7.176641 5.873434 7.026261 36 H 7.691761 6.364643 8.751140 7.605350 8.718686 37 H 6.518118 5.549349 7.615845 6.801285 7.744494 38 H 6.947432 5.280460 7.802319 6.356129 7.549514 39 H 8.816791 7.033955 9.704064 8.110289 9.394676 40 H 11.152613 10.246975 12.390327 11.578503 12.591278 41 H 11.227045 9.502889 12.162335 10.583590 11.874608 42 H 9.177489 8.521181 10.292813 9.710300 10.540671 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614925 8.149969 10.323758 8.968880 10.031440 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354983 3.255477 0.000000 34 H 9.991106 2.608151 1.779345 0.000000 35 H 8.268173 3.059467 4.258615 4.745711 0.000000 36 H 9.998107 2.498180 4.714950 4.529435 1.776223 37 H 9.053877 2.475426 4.853185 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541087 40 H 13.949172 4.494020 6.149578 4.651186 6.446164 41 H 13.019941 5.800371 6.602956 6.118750 5.556935 42 H 11.811254 4.913819 3.583905 2.548084 6.842507 43 H 6.635638 5.145359 4.667422 5.392692 5.923643 44 H 11.008152 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841624 5.918592 7.088670 6.704763 46 H 4.597875 5.574039 4.486481 6.014000 3.823021 47 H 2.675311 8.954791 7.711376 9.131672 8.198076 48 H 2.675983 8.049681 6.697040 8.348054 6.086825 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359049 4.690389 43 H 6.815657 5.592482 6.666629 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005257 6.735962 7.466510 9.319496 11.188410 46 H 5.530248 4.930966 4.381859 6.019715 9.493506 47 H 9.738505 8.532584 8.828262 10.760035 13.291497 48 H 7.848825 7.210271 6.450154 8.087607 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292445 0.000000 45 H 11.663851 9.210686 2.258233 10.080987 0.000000 46 H 8.486107 7.979986 4.793832 7.413000 4.297529 47 H 13.212372 11.098825 4.705960 11.244851 2.453101 48 H 10.529128 10.123532 6.345221 8.946803 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686811112 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3127 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 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 0.000000577 -0.000002847 -0.000001944 2 9 0.000000372 -0.000002055 -0.000000424 3 9 -0.000000264 0.000001370 0.000000271 4 8 -0.000000266 0.000001352 0.000000582 5 7 0.000000116 -0.000000868 0.000002800 6 7 0.000000080 -0.000000241 -0.000001358 7 7 -0.000000176 0.000000351 0.000003536 8 7 0.000000035 -0.000000905 0.000004955 9 7 -0.000000336 0.000002058 -0.000000597 10 6 -0.000000028 0.000000103 0.000000172 11 6 0.000000102 -0.000000352 -0.000001468 12 6 0.000000186 -0.000001170 0.000001271 13 6 -0.000000087 0.000000416 0.000000201 14 6 -0.000000125 0.000000983 -0.000002538 15 6 0.000000207 -0.000000976 -0.000001538 16 6 0.000000135 -0.000000638 -0.000000113 17 6 -0.000000336 0.000001846 0.000000532 18 6 0.000000259 -0.000001134 -0.000001486 19 6 0.000000067 -0.000000369 -0.000000079 20 6 -0.000000407 0.000002191 0.000000545 21 6 0.000000222 -0.000001647 0.000003642 22 6 0.000000496 -0.000002588 -0.000001856 23 6 -0.000000195 0.000001063 0.000000267 24 6 0.000000102 -0.000000469 -0.000001332 25 6 -0.000000171 0.000000332 0.000004812 26 6 0.000000298 -0.000001269 -0.000001593 27 6 -0.000000145 0.000001017 -0.000000881 28 6 0.000000159 -0.000000607 -0.000001482 29 6 -0.000000209 0.000001663 -0.000000629 30 6 -0.000000088 0.000000851 -0.000000962 31 6 -0.000000405 0.000001466 -0.000000653 32 1 0.000000270 -0.000001209 -0.000001823 33 1 0.000000215 -0.000001335 0.000001313 34 1 0.000000383 -0.000002224 0.000000926 35 1 -0.000000283 0.000001858 -0.000002219 36 1 -0.000000200 0.000001437 -0.000002521 37 1 -0.000000026 0.000000637 -0.000003692 38 1 -0.000000306 0.000001413 0.000001679 39 1 -0.000000509 0.000002708 0.000000740 40 1 0.000000235 -0.000001238 -0.000000312 41 1 -0.000000620 0.000003299 0.000000803 42 1 0.000000399 -0.000002663 0.000003360 43 1 0.000000679 -0.000003496 -0.000002035 44 1 -0.000000346 0.000001155 0.000005652 45 1 0.000000486 -0.000002424 -0.000001941 46 1 -0.000000291 0.000001633 -0.000000671 47 1 0.000000250 -0.000001275 -0.000001604 48 1 -0.000000511 0.000002798 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000018 Search for a local minimum. Step number 199 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 199 DE= -3.55D-11 DEPred=-2.16D-12 R= 1.64D+01 Trust test= 1.64D+01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.44197378D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003845 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 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1.13126 0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09630 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02030 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 -0.00000 0.00000 0.00000 0.00000 1.06248 D62 -1.02615 -0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 -0.00000 0.00000 -0.00001 -0.00001 1.93419 D64 -1.23864 -0.00000 0.00000 -0.00001 -0.00001 -1.23864 D65 -2.16755 -0.00000 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0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.485444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717545 2.571028 2 9 0 -3.569023 -1.119710 1.742111 3 9 0 -7.011744 -1.113238 -1.426520 4 8 0 -0.871375 0.273079 -1.265546 5 7 0 -2.120336 2.042577 0.712834 6 7 0 1.547399 -1.021878 0.237511 7 7 0 -1.811957 2.737059 -0.404577 8 7 0 -3.473026 3.764840 0.721336 9 7 0 8.646060 0.961535 -1.665554 10 6 0 -1.558782 -0.215584 -0.141353 11 6 0 -0.888443 -1.567463 0.262989 12 6 0 -1.430079 0.804258 1.015059 13 6 0 -3.037043 -0.461435 -0.474264 14 6 0 -0.806238 -2.524827 -0.929133 15 6 0 0.476070 -1.387612 0.873738 16 6 0 -3.968786 -0.897421 0.469180 17 6 0 -3.518171 -0.259361 -1.770198 18 6 0 2.649625 -0.972637 1.061984 19 6 0 -5.304878 -1.123493 0.181515 20 6 0 -4.850656 -0.472838 -2.110423 21 6 0 -3.111923 2.667134 1.367525 22 6 0 2.402367 -1.318561 2.368221 23 6 0 -5.723342 -0.901790 -1.122340 24 6 0 3.944638 -0.566128 0.496865 25 6 0 -2.653403 3.757821 -0.355631 26 6 0 5.123514 -0.588403 1.258155 27 6 0 4.012554 -0.142396 -0.838935 28 6 0 6.332656 -0.196529 0.708003 29 6 0 5.216858 0.251200 -1.400609 30 6 0 6.386798 0.227260 -0.628479 31 6 0 7.632071 0.631905 -1.200418 32 1 0 -1.531289 -2.011223 1.029332 33 1 0 -0.370856 1.027307 1.166624 34 1 0 -1.849760 0.411540 1.941055 35 1 0 -0.150370 -2.115418 -1.698770 36 1 0 -1.797036 -2.688983 -1.360422 37 1 0 -0.407147 -3.490111 -0.606800 38 1 0 -1.063174 1.229327 -1.327830 39 1 0 -2.812913 0.067741 -2.525793 40 1 0 -5.990691 -1.460203 0.949689 41 1 0 -5.210849 -0.312599 -3.120349 42 1 0 -3.526586 2.297209 2.294943 43 1 0 3.085493 -1.356995 3.204652 44 1 0 -2.666599 4.519264 -1.123451 45 1 0 5.103880 -0.920047 2.290993 46 1 0 3.102773 -0.125697 -1.428326 47 1 0 7.237907 -0.218628 1.305278 48 1 0 5.258042 0.578514 -2.434120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081986 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333963 8.719878 3.128348 4.803029 7 N 5.937852 4.750812 6.550339 2.774375 1.351300 8 N 7.162854 4.990994 6.397770 4.786301 2.189985 9 N 9.353282 12.851149 15.796476 9.550683 11.078838 10 C 3.865285 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678383 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259744 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653844 19 C 6.535788 2.334237 2.345053 4.868300 4.521903 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965179 3.832680 6.107905 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143439 5.873022 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636242 11.137371 5.196570 6.605747 25 C 7.079816 5.387874 6.623380 4.018332 2.089938 26 C 4.704442 8.722196 12.439751 6.561243 7.726111 27 C 4.975675 8.068287 11.082550 4.920099 6.692864 28 C 6.079267 9.998245 13.545093 7.484216 8.744524 29 C 6.293516 9.431214 12.304514 6.089770 7.842837 30 C 6.767553 10.322423 13.489060 7.286222 8.801468 31 C 8.192397 11.712863 14.749168 8.511263 10.037927 32 H 2.768475 2.335639 6.072311 3.304540 4.108582 33 H 3.280465 3.894758 7.443636 2.595155 2.073012 34 H 3.418379 2.310881 6.349141 3.355398 2.059616 35 H 4.381666 4.951595 6.939520 2.532282 5.194760 36 H 4.783737 3.902341 5.447983 3.104780 5.175961 37 H 3.818127 4.597135 7.066977 3.848513 5.940294 38 H 5.212527 4.606711 6.393969 0.977280 2.437884 39 H 6.469517 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871816 3.461612 6.134066 4.881017 2.132005 43 H 2.447238 6.817472 11.111317 6.188426 6.698276 44 H 8.013474 6.389354 7.120198 4.612278 3.131186 45 H 4.435789 8.692548 12.674603 7.055225 7.965992 46 H 4.905848 7.453362 10.162612 3.997421 6.047053 47 H 6.778648 10.853227 14.536699 8.521231 9.645764 48 H 7.116991 9.911708 12.426783 6.247289 8.153972 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612265 10.682353 12.666017 0.000000 10 C 3.231409 2.975144 4.500260 10.384969 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578369 2.428357 3.609010 10.427799 1.547233 13 C 4.673096 3.425793 4.413723 11.829578 1.535099 14 C 3.026471 5.382757 7.028209 10.101633 2.553336 15 C 1.298573 4.886928 6.493562 8.872160 2.558257 16 C 5.522450 4.315647 4.695321 12.928540 2.577940 17 C 5.502028 3.708722 4.733284 12.225794 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853259 5.239071 5.248133 14.226302 3.868046 20 C 6.837349 4.737830 5.279644 13.580010 3.844457 21 C 6.049381 2.198897 1.323978 12.262087 3.605416 22 C 2.314933 6.472788 7.941879 7.775210 4.817179 23 C 7.397790 5.390300 5.499137 14.499889 4.333218 24 C 2.453921 6.697911 8.592404 5.395663 5.551381 25 C 6.390937 1.323776 1.353399 11.713794 4.126992 26 C 3.744090 7.869188 9.650875 4.833085 6.837447 27 C 2.830055 6.511900 8.586899 4.834392 5.615314 28 C 4.878653 8.728029 10.575633 3.510944 7.937037 29 C 4.215340 7.521689 9.610536 3.512008 6.907453 30 C 5.072482 8.577226 10.561847 2.592093 7.972806 31 C 6.467293 9.708486 11.697504 1.163263 9.290405 32 H 3.329280 4.968003 6.101484 10.939750 2.143730 33 H 2.956706 2.732892 4.161229 9.451472 2.160266 34 H 4.061703 3.303249 3.920118 11.111811 2.194169 35 H 2.797755 5.289834 7.174566 9.319116 2.831703 36 H 4.064219 5.509609 6.985305 11.066962 2.767778 37 H 3.259645 6.386864 7.987358 10.143898 3.502204 38 H 3.785935 1.919980 4.054047 9.718796 1.934198 39 H 5.275930 3.553410 4.964689 11.525925 2.708999 40 H 7.584334 6.075596 5.804469 15.064488 4.730885 41 H 7.579724 5.313031 5.865500 13.991204 4.713961 42 H 6.402709 3.228131 2.152452 12.870232 4.015212 43 H 3.358863 7.332996 8.684136 7.746896 5.836767 44 H 7.093254 2.103200 2.150051 11.871291 4.960904 45 H 4.108007 8.274619 9.898248 5.633973 7.127667 46 H 2.448947 5.779100 7.937157 5.653882 4.836783 47 H 5.845274 9.672628 11.442600 3.493067 8.914846 48 H 4.844351 7.665719 9.815351 3.495148 7.235776 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821707 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908734 2.534391 3.631217 6.127584 5.436771 22 C 3.914509 4.585307 6.196899 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181649 6.530932 24 C 4.941259 5.570822 7.049675 5.332992 3.584387 25 C 5.644150 3.478340 4.238323 6.573629 6.146579 26 C 6.171915 6.704340 8.343385 6.610290 4.731305 27 C 5.221572 5.827152 7.066228 5.376325 4.121957 28 C 7.363543 7.833001 9.447708 7.685376 5.978775 29 C 6.584056 7.093877 8.336237 6.648782 5.507579 30 C 7.546183 8.008602 9.450231 7.707409 6.308817 31 C 8.920647 9.330627 10.749544 9.013525 7.719386 32 H 1.094283 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128194 35 H 2.166450 4.186530 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149369 5.092273 3.427713 5.616222 6.467615 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101404 2.874430 3.939325 6.406793 5.623076 43 H 4.948721 5.464039 7.198743 5.796343 3.499026 44 H 6.490940 4.461332 5.036471 7.288205 6.982573 45 H 6.359236 6.877053 8.609971 6.919107 4.862495 46 H 4.568264 5.232752 6.222563 4.613609 3.713690 47 H 8.303210 8.732955 10.430740 8.661376 6.875696 48 H 7.046906 7.528529 8.586674 6.976475 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774558 4.309840 6.821783 4.537017 4.997873 22 C 6.661479 7.300765 1.373701 8.013823 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805587 1.470261 9.271658 9.174085 25 C 4.907324 4.345869 7.246308 5.580867 5.079930 26 C 9.131697 9.162854 2.511224 10.497468 10.528282 27 C 8.122993 7.588988 2.482009 9.424352 8.960042 28 C 10.328020 10.157963 3.780524 11.686259 11.536305 29 C 9.444125 8.757739 3.762024 10.728459 10.118443 30 C 10.474154 9.982421 4.273627 11.797284 11.356349 31 C 11.819742 11.200308 5.702437 13.128435 12.564515 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624090 5.471833 5.749615 34 H 2.893107 4.123967 4.788860 4.170150 5.118786 35 H 4.556735 3.846054 4.094836 5.575692 4.996020 36 H 3.357624 3.005542 5.346652 4.139237 3.846868 37 H 4.534871 4.633542 4.297251 5.496371 5.577598 38 H 4.024287 2.904977 4.934038 5.079955 4.225498 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706024 4.802239 7.096313 4.396602 5.369690 43 H 7.580031 8.340402 2.220076 8.921446 9.592404 44 H 5.794190 4.896807 7.949802 6.364288 5.537626 45 H 9.253799 9.553509 2.745287 10.622313 10.893358 46 H 7.362271 6.631111 2.669138 8.618340 7.990168 47 H 11.258322 11.187199 4.656185 12.625494 12.564434 48 H 9.784779 8.841082 4.629541 11.014248 10.168377 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075053 8.853523 0.000000 24 C 7.810702 2.539041 9.808381 0.000000 25 C 2.090242 7.664844 5.632437 7.934571 0.000000 26 C 8.856234 3.028204 11.109422 1.403498 9.053971 27 C 7.969949 3.776495 9.769579 1.403040 7.738233 28 C 9.891188 4.411627 12.214526 2.425657 9.875093 29 C 9.103180 4.958789 11.004308 2.426309 8.679250 30 C 10.008133 5.219719 12.172681 2.803571 9.708993 31 C 11.232537 6.624901 13.443414 4.232401 10.783134 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200444 3.825924 6.132690 4.648774 3.870787 34 H 2.647582 4.610455 5.110173 6.051162 4.137416 35 H 6.406697 4.867429 5.732643 4.897979 6.524120 36 H 6.152935 5.780642 4.320489 6.397097 6.580597 37 H 7.008954 4.632466 5.935245 5.357778 7.592186 38 H 3.678260 5.671199 5.128455 5.624175 3.141223 39 H 4.690861 7.285078 3.373465 7.429855 4.283893 40 H 5.049436 8.513267 2.162547 9.985749 6.330019 41 H 5.781463 9.439142 2.145188 9.847408 5.545495 42 H 1.081154 6.944900 5.170799 8.200669 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471829 44 H 3.135867 8.483300 6.223465 8.496769 1.081442 45 H 9.012218 2.731841 11.352530 2.165179 9.437294 46 H 7.364722 4.040701 8.865453 2.146876 7.026091 47 H 10.744788 5.071701 13.204319 3.408799 10.789290 48 H 9.427150 5.900530 11.158085 3.409678 8.776051 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809051 6.141428 8.077005 7.520682 8.393763 33 H 5.727739 4.960318 6.829728 6.198030 7.037639 34 H 7.077625 6.511675 8.297113 7.818536 8.630026 35 H 6.236107 4.686370 7.176651 5.873407 7.026253 36 H 7.691774 6.364620 8.751149 7.605327 8.718679 37 H 6.518142 5.549309 7.615860 6.801247 7.744482 38 H 6.947414 5.280497 7.802306 6.356165 7.549524 39 H 8.816783 7.033964 9.704057 8.110297 9.394676 40 H 11.152611 10.246985 12.390326 11.578513 12.591282 41 H 11.227040 9.502893 12.162330 10.583593 11.874607 42 H 9.177467 8.521238 10.292801 9.710359 10.540696 43 H 2.921149 4.322648 4.257229 5.323292 5.301073 44 H 9.614893 8.150037 10.323736 8.968951 10.031466 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355003 3.255475 0.000000 34 H 9.991123 2.608150 1.779345 0.000000 35 H 8.268163 3.059467 4.258617 4.745711 0.000000 36 H 9.998098 2.498180 4.714951 4.529434 1.776222 37 H 9.053863 2.475426 4.853186 4.878071 1.774293 38 H 8.716676 4.034416 2.596616 3.460217 3.486851 39 H 10.543842 4.313185 4.529719 4.582422 3.541086 40 H 13.949177 4.494022 6.149578 4.651187 6.446162 41 H 13.019940 5.800373 6.602955 6.118750 5.556932 42 H 11.811283 4.913814 3.583907 2.548084 6.842504 43 H 6.635642 5.145358 4.667419 5.392691 5.923644 44 H 11.008183 6.969266 4.765359 5.189587 7.119088 45 H 4.581513 6.841632 5.918541 7.088631 6.704794 46 H 4.597874 5.574031 4.486567 6.014061 3.822966 47 H 2.675310 8.954795 7.711346 9.131649 8.198095 48 H 2.675983 8.049674 6.697109 8.348106 6.086783 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819062 0.000000 39 H 3.160637 4.704101 2.417847 0.000000 40 H 4.943001 6.141592 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774293 2.499650 4.300041 42 H 6.419903 7.186383 4.509241 5.359045 4.690381 43 H 6.815657 5.592484 6.666625 8.346201 9.352680 44 H 7.264374 8.337995 3.665574 4.669479 7.148533 45 H 8.005286 6.736011 7.466475 9.319484 11.188404 46 H 5.530205 4.930895 4.381929 6.019734 9.493522 47 H 9.738522 8.532613 8.828238 10.760024 13.291492 48 H 7.848789 7.210213 6.450210 8.087621 11.922270 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609229 0.000000 44 H 5.814440 4.166836 9.292441 0.000000 45 H 11.663844 9.210630 2.258225 10.080917 0.000000 46 H 8.486117 7.980076 4.793838 7.413115 4.297530 47 H 13.212363 11.098792 4.705959 11.244803 2.453099 48 H 10.529135 10.123618 6.345227 8.946916 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683941929 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2255 2126. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 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 0.000000626 -0.000002927 -0.000001974 2 9 0.000000415 -0.000002036 -0.000000429 3 9 -0.000000285 0.000001373 0.000000268 4 8 -0.000000325 0.000001437 0.000000600 5 7 -0.000000007 -0.000000741 0.000002666 6 7 0.000000045 -0.000000393 -0.000001351 7 7 -0.000000091 0.000000407 0.000003492 8 7 0.000000081 -0.000000862 0.000005043 9 7 -0.000000363 0.000002054 -0.000000554 10 6 -0.000000004 0.000000062 0.000000146 11 6 0.000000124 -0.000000325 -0.000001465 12 6 0.000000171 -0.000001192 0.000001250 13 6 -0.000000064 0.000000420 0.000000296 14 6 -0.000000131 0.000001029 -0.000002490 15 6 0.000000166 -0.000000859 -0.000001563 16 6 0.000000189 -0.000000657 -0.000000116 17 6 -0.000000363 0.000001858 0.000000495 18 6 0.000000298 -0.000001061 -0.000001482 19 6 -0.000000019 -0.000000361 -0.000000144 20 6 -0.000000401 0.000002186 0.000000539 21 6 0.000000197 -0.000001669 0.000003786 22 6 0.000000503 -0.000002559 -0.000001851 23 6 -0.000000162 0.000001057 0.000000307 24 6 0.000000107 -0.000000491 -0.000001351 25 6 -0.000000122 0.000000113 0.000004713 26 6 0.000000227 -0.000001298 -0.000001598 27 6 -0.000000170 0.000000991 -0.000000771 28 6 0.000000174 -0.000000639 -0.000001447 29 6 -0.000000296 0.000001702 -0.000000702 30 6 -0.000000146 0.000000821 -0.000000864 31 6 -0.000000198 0.000001536 -0.000000810 32 1 0.000000240 -0.000001243 -0.000001827 33 1 0.000000186 -0.000001299 0.000001314 34 1 0.000000370 -0.000002237 0.000000950 35 1 -0.000000288 0.000001848 -0.000002214 36 1 -0.000000215 0.000001425 -0.000002538 37 1 -0.000000015 0.000000629 -0.000003697 38 1 -0.000000235 0.000001424 0.000001654 39 1 -0.000000529 0.000002691 0.000000734 40 1 0.000000241 -0.000001232 -0.000000313 41 1 -0.000000606 0.000003296 0.000000814 42 1 0.000000382 -0.000002685 0.000003377 43 1 0.000000688 -0.000003496 -0.000002015 44 1 -0.000000350 0.000001147 0.000005651 45 1 0.000000476 -0.000002442 -0.000001946 46 1 -0.000000294 0.000001660 -0.000000674 47 1 0.000000269 -0.000001288 -0.000001606 48 1 -0.000000500 0.000002826 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000036 Search for a local minimum. Step number 200 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 200 DE= 2.50D-11 DEPred=-6.49D-12 R=-3.86D+00 Trust test=-3.86D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.87662806D-12. 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=T Rises=F RFO-DIIS coefs: 0.33127 0.66873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002389 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 -0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 0.00000 -0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 -0.00000 0.00000 2.07678 A47 2.20639 -0.00000 -0.00000 0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 -0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 -0.00000 0.00000 2.09501 A54 1.92750 -0.00000 -0.00000 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2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 -0.00000 0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 0.00000 2.09157 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00414 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 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0.00565 D25 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D26 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 -0.00000 0.00000 -0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00000 0.00000 -0.91888 D31 1.25047 -0.00000 0.00000 -0.00000 -0.00000 1.25047 D32 -2.98445 0.00000 0.00000 -0.00000 0.00000 -2.98445 D33 -2.98909 0.00000 0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00000 -0.00000 -0.81974 D35 1.22853 0.00000 0.00000 -0.00000 0.00000 1.22853 D36 1.17730 0.00000 0.00000 -0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 -0.00000 0.00000 -2.93653 D38 -0.88826 0.00000 0.00000 -0.00000 0.00000 -0.88826 D39 1.15919 -0.00000 -0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 -0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 -0.00000 -0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 -0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 0.00000 -0.00000 -0.00000 -0.00000 1.12530 D44 -0.97468 0.00000 -0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 -0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 -0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 -0.00000 -0.00000 -0.00000 -0.00000 1.13126 D48 -3.09630 0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 0.00000 -0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 -0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 0.00000 -0.00000 -0.00000 -0.00000 -0.97565 D56 -3.06428 0.00000 -0.00000 -0.00000 -0.00000 -3.06429 D57 -1.07144 -0.00000 -0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 -0.00000 -0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 -0.00000 -0.00000 -0.00000 -0.00000 1.02030 D60 -3.11789 0.00000 -0.00000 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3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 -0.00000 0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 0.00000 -3.13731 D102 0.01055 0.00000 0.00001 -0.00000 0.00001 0.01056 D103 0.00372 -0.00000 0.00000 -0.00000 0.00000 0.00373 D104 -3.13159 0.00000 0.00001 0.00000 0.00001 -3.13159 D105 3.13809 -0.00000 -0.00000 0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D107 -0.00296 -0.00000 -0.00000 0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 0.00000 -0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13348 0.00000 -0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.248097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717539 2.571033 2 9 0 -3.569023 -1.119703 1.742114 3 9 0 -7.011744 -1.113245 -1.426516 4 8 0 -0.871375 0.273073 -1.265548 5 7 0 -2.120335 2.042580 0.712824 6 7 0 1.547398 -1.021879 0.237514 7 7 0 -1.811955 2.737055 -0.404591 8 7 0 -3.473022 3.764845 0.721318 9 7 0 8.646057 0.961546 -1.665550 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888443 -1.567463 0.262995 12 6 0 -1.430079 0.804261 1.015055 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806239 -2.524832 -0.929124 15 6 0 0.476070 -1.387610 0.873743 16 6 0 -3.968786 -0.897420 0.469183 17 6 0 -3.518171 -0.259369 -1.770198 18 6 0 2.649625 -0.972637 1.061986 19 6 0 -5.304878 -1.123493 0.181519 20 6 0 -4.850656 -0.472847 -2.110421 21 6 0 -3.111920 2.667141 1.367513 22 6 0 2.402367 -1.318557 2.368225 23 6 0 -5.723343 -0.901795 -1.122337 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653399 3.757819 -0.355650 26 6 0 5.123521 -0.588446 1.258143 27 6 0 4.012545 -0.142352 -0.838920 28 6 0 6.332663 -0.196570 0.707992 29 6 0 5.216848 0.251247 -1.400593 30 6 0 6.386797 0.227265 -0.628477 31 6 0 7.632069 0.631913 -1.200416 32 1 0 -1.531290 -2.011220 1.029339 33 1 0 -0.370856 1.027310 1.166619 34 1 0 -1.849761 0.411548 1.941052 35 1 0 -0.150371 -2.115426 -1.698763 36 1 0 -1.797037 -2.688990 -1.360411 37 1 0 -0.407147 -3.490115 -0.606787 38 1 0 -1.063172 1.229321 -1.327835 39 1 0 -2.812914 0.067730 -2.525794 40 1 0 -5.990691 -1.460200 0.949695 41 1 0 -5.210850 -0.312613 -3.120348 42 1 0 -3.526583 2.297221 2.294933 43 1 0 3.085494 -1.356985 3.204656 44 1 0 -2.666595 4.519259 -1.123472 45 1 0 5.103894 -0.920130 2.290968 46 1 0 3.102758 -0.125621 -1.428301 47 1 0 7.237921 -0.218703 1.305255 48 1 0 5.258026 0.578596 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803029 7 N 5.937854 4.750812 6.550339 2.774373 1.351300 8 N 7.162858 4.990997 6.397774 4.786301 2.189984 9 N 9.353281 12.851146 15.796475 9.550681 11.078831 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257458 9.977698 4.400755 5.653845 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107908 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143440 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636241 11.137371 5.196569 6.605746 25 C 7.079819 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722201 12.439753 6.561251 7.726132 27 C 4.975674 8.068279 11.082547 4.920087 6.692835 28 C 6.079267 9.998248 13.545095 7.484222 8.744540 29 C 6.293516 9.431206 12.304510 6.089760 7.842809 30 C 6.767552 10.322421 13.489059 7.286221 8.801462 31 C 8.192396 11.712860 14.749168 8.511261 10.037920 32 H 2.768476 2.335638 6.072311 3.304540 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939519 2.532281 5.194759 36 H 4.783737 3.902341 5.447982 3.104781 5.175962 37 H 3.818125 4.597135 7.066978 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461616 6.134069 4.881017 2.132005 43 H 2.447238 6.817472 11.111317 6.188426 6.698277 44 H 8.013477 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692558 12.674607 7.055238 7.966033 46 H 4.905847 7.453348 10.162605 3.997396 6.047000 47 H 6.778647 10.853234 14.536703 8.521241 9.645793 48 H 7.116990 9.911696 12.426777 6.247271 8.153928 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612265 10.682344 12.666005 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578369 2.428357 3.609010 10.427794 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026471 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928538 2.577940 17 C 5.502028 3.708721 4.733286 12.225793 2.548383 18 C 1.377346 5.984844 7.748974 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226301 3.868046 20 C 6.837348 4.737830 5.279646 13.580009 3.844457 21 C 6.049381 2.198897 1.323978 12.262078 3.605416 22 C 2.314933 6.472790 7.941881 7.775208 4.817180 23 C 7.397789 5.390301 5.499140 14.499888 4.333218 24 C 2.453921 6.697910 8.592402 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713783 4.126992 26 C 3.744089 7.869211 9.650900 4.833085 6.837454 27 C 2.830057 6.511868 8.586864 4.834392 5.615304 28 C 4.878652 8.728047 10.575653 3.510943 7.937042 29 C 4.215342 7.521658 9.610500 3.512008 6.907443 30 C 5.072482 8.577220 10.561839 2.592093 7.972805 31 C 6.467294 9.708478 11.697494 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956706 2.732892 4.161228 9.451467 2.160266 34 H 4.061704 3.303249 3.920119 11.111807 2.194169 35 H 2.797755 5.289831 7.174566 9.319120 2.831702 36 H 4.064219 5.509608 6.985307 11.066966 2.767778 37 H 3.259644 6.386863 7.987359 10.143902 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934198 39 H 5.275930 3.553409 4.964690 11.525925 2.708999 40 H 7.584333 6.075597 5.804473 15.064486 4.730885 41 H 7.579723 5.313030 5.865501 13.991203 4.713961 42 H 6.402709 3.228132 2.152452 12.870223 4.015213 43 H 3.358863 7.332996 8.684137 7.746893 5.836768 44 H 7.093252 2.103200 2.150051 11.871279 4.960903 45 H 4.108003 8.274661 9.898297 5.633974 7.127680 46 H 2.448951 5.779039 7.937094 5.653882 4.836763 47 H 5.845272 9.672659 11.442636 3.493067 8.914856 48 H 4.844354 7.665667 9.815294 3.495149 7.235761 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585310 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570822 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704357 8.343390 6.610279 4.731303 27 C 5.221574 5.827130 7.066221 5.376340 4.121958 28 C 7.363542 7.833014 9.447712 7.685368 5.978774 29 C 6.584058 7.093858 8.336230 6.648795 5.507580 30 C 7.546183 8.008599 9.450230 7.707411 6.308817 31 C 8.920647 9.330623 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359231 6.877084 8.609980 6.919085 4.862492 46 H 4.568268 5.232712 6.222549 4.613638 3.713693 47 H 8.303207 8.732977 10.430747 8.661362 6.875695 48 H 7.046910 7.528498 8.586662 6.976497 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309841 6.821783 4.537020 4.997875 22 C 6.661480 7.300766 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345869 7.246308 5.580869 5.079931 26 C 9.131702 9.162858 2.511223 10.497471 10.528286 27 C 8.122986 7.588982 2.482009 9.424346 8.960037 28 C 10.328024 10.157967 3.780524 11.686262 11.536308 29 C 9.444118 8.757733 3.762024 10.728453 10.118439 30 C 10.474152 9.982420 4.273626 11.797283 11.356349 31 C 11.819740 11.200307 5.702437 13.128434 12.564514 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624092 5.471833 5.749615 34 H 2.893107 4.123966 4.788861 4.170149 5.118785 35 H 4.556734 3.846053 4.094836 5.575691 4.996019 36 H 3.357623 3.005542 5.346651 4.139236 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706027 4.802240 7.096315 4.396605 5.369692 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794192 4.896807 7.949802 6.364290 5.537627 45 H 9.253807 9.553517 2.745285 10.622319 10.893363 46 H 7.362258 6.631099 2.669138 8.618330 7.990159 47 H 11.258328 11.187206 4.656185 12.625499 12.564439 48 H 9.784768 8.841073 4.629541 11.014239 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810701 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934569 0.000000 26 C 8.856258 3.028204 11.109425 1.403498 9.053996 27 C 7.969918 3.776494 9.769574 1.403040 7.738197 28 C 9.891206 4.411627 12.214529 2.425657 9.875112 29 C 9.103150 4.958787 11.004304 2.426308 8.679214 30 C 10.008126 5.219718 12.172680 2.803571 9.708985 31 C 11.232529 6.624900 13.443414 4.232401 10.783124 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648774 3.870787 34 H 2.647582 4.610459 5.110172 6.051163 4.137416 35 H 6.406697 4.867429 5.732642 4.897980 6.524118 36 H 6.152936 5.780641 4.320488 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357777 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141222 39 H 4.690862 7.285079 3.373465 7.429855 4.283892 40 H 5.049439 8.513267 2.162547 9.985748 6.330021 41 H 5.781464 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944903 5.170802 8.200668 3.149823 43 H 7.614238 1.080627 9.824748 2.948849 8.471829 44 H 3.135867 8.483302 6.223466 8.496767 1.081442 45 H 9.012263 2.731842 11.352535 2.165179 9.437341 46 H 7.364666 4.040699 8.865444 2.146876 7.026025 47 H 10.744821 5.071702 13.204324 3.408799 10.789326 48 H 9.427100 5.900528 11.158078 3.409678 8.775992 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727759 4.960292 6.829743 6.198007 7.037635 34 H 7.077642 6.511656 8.297126 7.818519 8.630024 35 H 6.236096 4.686386 7.176643 5.873422 7.026256 36 H 7.691764 6.364633 8.751141 7.605340 8.718681 37 H 6.518123 5.549331 7.615846 6.801267 7.744485 38 H 6.947427 5.280476 7.802316 6.356145 7.549520 39 H 8.816788 7.033958 9.704061 8.110292 9.394676 40 H 11.152614 10.246979 12.390328 11.578507 12.591281 41 H 11.227042 9.502889 12.162332 10.583590 11.874607 42 H 9.177490 8.521209 10.292819 9.710331 10.540690 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614918 8.149999 10.323756 8.968913 10.031457 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354998 3.255475 0.000000 34 H 9.991119 2.608150 1.779345 0.000000 35 H 8.268167 3.059467 4.258617 4.745711 0.000000 36 H 9.998101 2.498180 4.714951 4.529434 1.776222 37 H 9.053866 2.475426 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486850 39 H 10.543841 4.313185 4.529720 4.582422 3.541086 40 H 13.949175 4.494021 6.149578 4.651186 6.446161 41 H 13.019939 5.800373 6.602955 6.118749 5.556931 42 H 11.811275 4.913816 3.583906 2.548084 6.842505 43 H 6.635640 5.145359 4.667420 5.392693 5.923645 44 H 11.008172 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918579 7.088661 6.704774 46 H 4.597874 5.574036 4.486519 6.014027 3.822999 47 H 2.675311 8.954792 7.711372 9.131671 8.198081 48 H 2.675982 8.049678 6.697073 8.348079 6.086807 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.943000 6.141592 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419905 7.186384 4.509241 5.359045 4.690384 43 H 6.815657 5.592484 6.666625 8.346202 9.352680 44 H 7.264374 8.337994 3.665572 4.669478 7.148536 45 H 8.005266 6.735976 7.466498 9.319491 11.188409 46 H 5.530231 4.930937 4.381887 6.019721 9.493512 47 H 9.738509 8.532590 8.828255 10.760031 13.291497 48 H 7.848810 7.210245 6.450178 8.087612 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663848 9.210674 2.258231 10.080965 0.000000 46 H 8.486109 7.980025 4.793834 7.413046 4.297529 47 H 13.212368 11.098824 4.705960 11.244840 2.453100 48 H 10.529129 10.123572 6.345223 8.946852 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684713173 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3078 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3451 3146. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 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 0.000000573 -0.000002860 -0.000001949 2 9 0.000000384 -0.000002049 -0.000000426 3 9 -0.000000279 0.000001369 0.000000272 4 8 -0.000000252 0.000001342 0.000000580 5 7 -0.000000046 -0.000000918 0.000002989 6 7 0.000000080 -0.000000241 -0.000001356 7 7 -0.000000019 0.000000361 0.000003366 8 7 0.000000136 -0.000001074 0.000005017 9 7 -0.000000434 0.000002027 -0.000000541 10 6 -0.000000055 0.000000065 0.000000158 11 6 0.000000068 -0.000000327 -0.000001473 12 6 0.000000205 -0.000001231 0.000001259 13 6 -0.000000111 0.000000422 0.000000200 14 6 -0.000000118 0.000000988 -0.000002544 15 6 0.000000253 -0.000000979 -0.000001533 16 6 0.000000135 -0.000000637 -0.000000143 17 6 -0.000000306 0.000001842 0.000000577 18 6 0.000000185 -0.000001133 -0.000001537 19 6 0.000000100 -0.000000367 -0.000000045 20 6 -0.000000404 0.000002195 0.000000531 21 6 0.000000182 -0.000001504 0.000003627 22 6 0.000000523 -0.000002593 -0.000001824 23 6 -0.000000209 0.000001064 0.000000263 24 6 0.000000151 -0.000000470 -0.000001294 25 6 -0.000000316 0.000000431 0.000004850 26 6 0.000000246 -0.000001283 -0.000001573 27 6 -0.000000208 0.000000993 -0.000000862 28 6 0.000000118 -0.000000675 -0.000001260 29 6 -0.000000384 0.000001662 -0.000000756 30 6 -0.000000216 0.000000814 -0.000000886 31 6 0.000000042 0.000001609 -0.000000883 32 1 0.000000267 -0.000001206 -0.000001822 33 1 0.000000227 -0.000001314 0.000001314 34 1 0.000000385 -0.000002217 0.000000920 35 1 -0.000000287 0.000001853 -0.000002211 36 1 -0.000000193 0.000001438 -0.000002519 37 1 -0.000000027 0.000000639 -0.000003688 38 1 -0.000000297 0.000001438 0.000001672 39 1 -0.000000514 0.000002702 0.000000735 40 1 0.000000225 -0.000001237 -0.000000319 41 1 -0.000000626 0.000003300 0.000000791 42 1 0.000000439 -0.000002654 0.000003298 43 1 0.000000682 -0.000003497 -0.000002030 44 1 -0.000000326 0.000001135 0.000005637 45 1 0.000000487 -0.000002407 -0.000001962 46 1 -0.000000277 0.000001629 -0.000000672 47 1 0.000000298 -0.000001257 -0.000001598 48 1 -0.000000487 0.000002812 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000035 Search for a local minimum. Step number 201 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 201 DE= 4.55D-13 DEPred=-1.25D-11 R=-3.64D-02 Trust test=-3.64D-02 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.58978373D-12. 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=T Rises=F RFO-DIIS coefs: 0.48620 0.51380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.515663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717550 2.571028 2 9 0 -3.569021 -1.119704 1.742114 3 9 0 -7.011747 -1.113238 -1.426510 4 8 0 -0.871376 0.273072 -1.265551 5 7 0 -2.120331 2.042578 0.712825 6 7 0 1.547397 -1.021880 0.237512 7 7 0 -1.811954 2.737054 -0.404590 8 7 0 -3.473015 3.764846 0.721325 9 7 0 8.646056 0.961552 -1.665545 10 6 0 -1.558781 -0.215587 -0.141356 11 6 0 -0.888444 -1.567465 0.262990 12 6 0 -1.430076 0.804258 1.015053 13 6 0 -3.037044 -0.461438 -0.474263 14 6 0 -0.806240 -2.524833 -0.929131 15 6 0 0.476069 -1.387615 0.873738 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518173 -0.259367 -1.770197 18 6 0 2.649624 -0.972640 1.061984 19 6 0 -5.304878 -1.123491 0.181522 20 6 0 -4.850659 -0.472843 -2.110419 21 6 0 -3.111913 2.667140 1.367518 22 6 0 2.402366 -1.318566 2.368221 23 6 0 -5.723345 -0.901791 -1.122334 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653396 3.757820 -0.355646 26 6 0 5.123516 -0.588425 1.258150 27 6 0 4.012548 -0.142371 -0.838926 28 6 0 6.332658 -0.196547 0.708000 29 6 0 5.216851 0.251229 -1.400598 30 6 0 6.386796 0.227268 -0.628474 31 6 0 7.632068 0.631918 -1.200412 32 1 0 -1.531291 -2.011224 1.029333 33 1 0 -0.370853 1.027306 1.166616 34 1 0 -1.849756 0.411544 1.941051 35 1 0 -0.150371 -2.115426 -1.698768 36 1 0 -1.797038 -2.688988 -1.360419 37 1 0 -0.407149 -3.490116 -0.606795 38 1 0 -1.063173 1.229320 -1.327837 39 1 0 -2.812917 0.067732 -2.525795 40 1 0 -5.990690 -1.460197 0.949698 41 1 0 -5.210854 -0.312607 -3.120344 42 1 0 -3.526575 2.297221 2.294938 43 1 0 3.085492 -1.356998 3.204652 44 1 0 -2.666593 4.519260 -1.123468 45 1 0 5.103885 -0.920092 2.290981 46 1 0 3.102764 -0.125656 -1.428312 47 1 0 7.237912 -0.218663 1.305269 48 1 0 5.258032 0.578563 -2.434102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081991 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333960 8.719878 3.128348 4.803026 7 N 5.937857 4.750811 6.550338 2.774373 1.351300 8 N 7.162859 4.990998 6.397775 4.786302 2.189984 9 N 9.353282 12.851143 15.796478 9.550682 11.078825 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663101 18 C 2.538324 6.257455 9.977698 4.400757 5.653842 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007413 10.152225 5.143442 5.873024 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636238 11.137371 5.196571 6.605741 25 C 7.079821 5.387876 6.623381 4.018332 2.089938 26 C 4.704442 8.722194 12.439752 6.561248 7.726116 27 C 4.975675 8.068279 11.082550 4.920093 6.692842 28 C 6.079267 9.998242 13.545095 7.484220 8.744525 29 C 6.293516 9.431206 12.304514 6.089764 7.842814 30 C 6.767552 10.322417 13.489061 7.286221 8.801457 31 C 8.192397 11.712857 14.749170 8.511262 10.037915 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951596 6.939523 2.532281 5.194759 36 H 4.783736 3.902344 5.447985 3.104778 5.175962 37 H 3.818124 4.597136 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461617 6.134072 4.881018 2.132005 43 H 2.447238 6.817468 11.111315 6.188429 6.698278 44 H 8.013479 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692548 12.674604 7.055233 7.966009 46 H 4.905847 7.453352 10.162611 3.997408 6.047019 47 H 6.778647 10.853225 14.536701 8.521237 9.645772 48 H 7.116990 9.911698 12.426783 6.247279 8.153940 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682340 12.665998 0.000000 10 C 3.231408 2.975143 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425792 4.413726 11.829576 1.535099 14 C 3.026472 5.382755 7.028211 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928537 2.577940 17 C 5.502029 3.708720 4.733287 12.225796 2.548383 18 C 1.377346 5.984843 7.748970 6.865692 4.442053 19 C 6.853258 5.239070 5.248137 14.226301 3.868046 20 C 6.837350 4.737829 5.279648 13.580012 3.844457 21 C 6.049377 2.198897 1.323978 12.262070 3.605417 22 C 2.314933 6.472791 7.941879 7.775209 4.817180 23 C 7.397790 5.390299 5.499142 14.499890 4.333218 24 C 2.453921 6.697907 8.592396 5.395663 5.551379 25 C 6.390933 1.323776 1.353399 11.713777 4.126992 26 C 3.744090 7.869196 9.650880 4.833086 6.837450 27 C 2.830056 6.511878 8.586872 4.834392 5.615307 28 C 4.878652 8.728033 10.575634 3.510944 7.937038 29 C 4.215341 7.521666 9.610507 3.512008 6.907446 30 C 5.072482 8.577216 10.561831 2.592093 7.972804 31 C 6.467294 9.708474 11.697486 1.163263 9.290402 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451461 2.160266 34 H 4.061700 3.303249 3.920119 11.111801 2.194169 35 H 2.797756 5.289831 7.174567 9.319122 2.831703 36 H 4.064220 5.509607 6.985308 11.066967 2.767778 37 H 3.259647 6.386862 7.987359 10.143906 3.502204 38 H 3.785934 1.919979 4.054047 9.718790 1.934198 39 H 5.275932 3.553409 4.964692 11.525928 2.708999 40 H 7.584332 6.075595 5.804474 15.064485 4.730885 41 H 7.579725 5.313029 5.865503 13.991208 4.713961 42 H 6.402704 3.228132 2.152452 12.870213 4.015214 43 H 3.358863 7.332999 8.684136 7.746894 5.836769 44 H 7.093250 2.103200 2.150051 11.871275 4.960903 45 H 4.108005 8.274639 9.898266 5.633974 7.127673 46 H 2.448949 5.779063 7.937116 5.653883 4.836771 47 H 5.845273 9.672639 11.442609 3.493067 8.914850 48 H 4.844353 7.665684 9.815310 3.495149 7.235766 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436770 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570817 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704344 8.343387 6.610286 4.731304 27 C 5.221574 5.827134 7.066224 5.376335 4.121957 28 C 7.363542 7.833002 9.447709 7.685374 5.978774 29 C 6.584057 7.093860 8.336232 6.648792 5.507580 30 C 7.546184 8.008594 9.450230 7.707413 6.308817 31 C 8.920648 9.330618 10.749542 9.013530 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623075 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359234 6.877065 8.609975 6.919097 4.862493 46 H 4.568267 5.232725 6.222556 4.613626 3.713692 47 H 8.303209 8.732961 10.430742 8.661371 6.875695 48 H 7.046908 7.528506 8.586667 6.976490 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309843 6.821779 4.537022 4.997877 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131697 9.162857 2.511224 10.497467 10.528285 27 C 8.122988 7.588986 2.482009 9.424348 8.960042 28 C 10.328020 10.157966 3.780524 11.686259 11.536308 29 C 9.444120 8.757738 3.762024 10.728455 10.118444 30 C 10.474151 9.982422 4.273627 11.797283 11.356351 31 C 11.819739 11.200309 5.702438 13.128434 12.564517 32 H 2.737829 3.854098 4.308105 3.968225 4.821086 33 H 4.139578 4.492886 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788856 4.170149 5.118785 35 H 4.556736 3.846056 4.094836 5.575695 4.996023 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633543 4.297251 5.496372 5.577599 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802243 7.096308 4.396608 5.369695 43 H 7.580029 8.340403 2.220076 8.921444 9.592404 44 H 5.794191 4.896807 7.949800 6.364289 5.537626 45 H 9.253801 9.553514 2.745286 10.622314 10.893361 46 H 7.362264 6.631107 2.669138 8.618335 7.990166 47 H 11.258322 11.187204 4.656185 12.625494 12.564438 48 H 9.784772 8.841079 4.629541 11.014243 10.168376 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810694 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632439 7.934565 0.000000 26 C 8.856238 3.028204 11.109423 1.403498 9.053979 27 C 7.969924 3.776494 9.769577 1.403040 7.738207 28 C 9.891187 4.411627 12.214528 2.425657 9.875096 29 C 9.103154 4.958788 11.004307 2.426309 8.679222 30 C 10.008118 5.219719 12.172681 2.803571 9.708980 31 C 11.232521 6.624901 13.443415 4.232401 10.783119 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648768 3.870787 34 H 2.647582 4.610455 5.110172 6.051157 4.137416 35 H 6.406698 4.867428 5.732645 4.897981 6.524119 36 H 6.152938 5.780641 4.320491 6.397098 6.580596 37 H 7.008956 4.632465 5.935246 5.357780 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429858 4.283893 40 H 5.049440 8.513264 2.162547 9.985746 6.330020 41 H 5.781466 9.439144 2.145188 9.847411 5.545496 42 H 1.081154 6.944899 5.170805 8.200660 3.149823 43 H 7.614236 1.080627 9.824746 2.948849 8.471831 44 H 3.135867 8.483303 6.223465 8.496764 1.081442 45 H 9.012234 2.731841 11.352531 2.165179 9.437314 46 H 7.364685 4.040700 8.865450 2.146876 7.026050 47 H 10.744795 5.071701 13.204321 3.408799 10.789302 48 H 9.427113 5.900529 11.158084 3.409678 8.776010 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393764 33 H 5.727744 4.960297 6.829729 6.198009 7.037629 34 H 7.077628 6.511659 8.297113 7.818520 8.630018 35 H 6.236103 4.686381 7.176649 5.873418 7.026257 36 H 7.691771 6.364629 8.751147 7.605336 8.718682 37 H 6.518135 5.549325 7.615857 6.801262 7.744488 38 H 6.947420 5.280484 7.802310 6.356151 7.549520 39 H 8.816788 7.033964 9.704062 8.110297 9.394679 40 H 11.152610 10.246981 12.390324 11.578509 12.591280 41 H 11.227043 9.502894 12.162334 10.583595 11.874610 42 H 9.177469 8.521213 10.292799 9.710333 10.540681 43 H 2.921149 4.322647 4.257229 5.323290 5.301072 44 H 9.614902 8.150011 10.323740 8.968923 10.031453 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354992 3.255477 0.000000 34 H 9.991113 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714950 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543845 4.313184 4.529720 4.582422 3.541088 40 H 13.949174 4.494020 6.149578 4.651186 6.446164 41 H 13.019943 5.800372 6.602955 6.118749 5.556935 42 H 11.811266 4.913818 3.583905 2.548084 6.842506 43 H 6.635641 5.145358 4.667421 5.392691 5.923644 44 H 11.008168 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841629 5.918556 7.088642 6.704785 46 H 4.597874 5.574034 4.486534 6.014038 3.822986 47 H 2.675311 8.954794 7.711353 9.131654 8.198090 48 H 2.675983 8.049677 6.697081 8.348085 6.086799 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943004 6.141594 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666628 8.346204 9.352677 44 H 7.264372 8.337993 3.665573 4.669478 7.148535 45 H 8.005277 6.735996 7.466487 9.319490 11.188403 46 H 5.530221 4.930920 4.381904 6.019730 9.493516 47 H 9.738517 8.532605 8.828245 10.760030 13.291492 48 H 7.848803 7.210235 6.450189 8.087619 11.922266 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609226 0.000000 44 H 5.814440 4.166836 9.292444 0.000000 45 H 11.663848 9.210643 2.258228 10.080939 0.000000 46 H 8.486117 7.980041 4.793836 7.413073 4.297529 47 H 13.212368 11.098797 4.705959 11.244816 2.453100 48 H 10.529136 10.123583 6.345225 8.946873 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685023101 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 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 0.000000564 -0.000002853 -0.000001952 2 9 0.000000385 -0.000002056 -0.000000398 3 9 -0.000000233 0.000001376 0.000000281 4 8 -0.000000281 0.000001371 0.000000580 5 7 0.000000174 -0.000000824 0.000002658 6 7 0.000000079 -0.000000253 -0.000001333 7 7 -0.000000253 0.000000395 0.000003584 8 7 -0.000000033 -0.000000805 0.000004962 9 7 -0.000000343 0.000002055 -0.000000592 10 6 0.000000005 0.000000118 0.000000186 11 6 0.000000126 -0.000000354 -0.000001464 12 6 0.000000176 -0.000001167 0.000001292 13 6 -0.000000042 0.000000422 0.000000206 14 6 -0.000000118 0.000000996 -0.000002533 15 6 0.000000184 -0.000000977 -0.000001546 16 6 0.000000106 -0.000000652 -0.000000094 17 6 -0.000000380 0.000001850 0.000000477 18 6 0.000000296 -0.000001124 -0.000001507 19 6 0.000000024 -0.000000367 -0.000000119 20 6 -0.000000414 0.000002181 0.000000569 21 6 0.000000223 -0.000001708 0.000003716 22 6 0.000000507 -0.000002577 -0.000001872 23 6 -0.000000192 0.000001065 0.000000260 24 6 0.000000096 -0.000000465 -0.000001348 25 6 -0.000000035 0.000000190 0.000004753 26 6 0.000000248 -0.000001283 -0.000001606 27 6 -0.000000149 0.000001004 -0.000000825 28 6 0.000000167 -0.000000629 -0.000001431 29 6 -0.000000279 0.000001669 -0.000000657 30 6 -0.000000133 0.000000842 -0.000000939 31 6 -0.000000302 0.000001500 -0.000000704 32 1 0.000000261 -0.000001214 -0.000001820 33 1 0.000000198 -0.000001339 0.000001311 34 1 0.000000382 -0.000002229 0.000000932 35 1 -0.000000286 0.000001854 -0.000002217 36 1 -0.000000207 0.000001434 -0.000002525 37 1 -0.000000025 0.000000633 -0.000003692 38 1 -0.000000295 0.000001408 0.000001674 39 1 -0.000000506 0.000002704 0.000000742 40 1 0.000000241 -0.000001235 -0.000000311 41 1 -0.000000611 0.000003296 0.000000811 42 1 0.000000377 -0.000002672 0.000003399 43 1 0.000000679 -0.000003498 -0.000002030 44 1 -0.000000361 0.000001169 0.000005652 45 1 0.000000494 -0.000002441 -0.000001948 46 1 -0.000000282 0.000001654 -0.000000666 47 1 0.000000270 -0.000001290 -0.000001609 48 1 -0.000000502 0.000002824 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 Search for a local minimum. Step number 202 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 202 DE= 1.18D-11 DEPred=-6.52D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.39104439D-13. 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=T Rises=F RFO-DIIS coefs: 0.62855 0.37145 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 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0.00044 D114 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.423263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717544 2.571030 2 9 0 -3.569022 -1.119705 1.742114 3 9 0 -7.011745 -1.113242 -1.426514 4 8 0 -0.871376 0.273073 -1.265549 5 7 0 -2.120334 2.042579 0.712826 6 7 0 1.547398 -1.021879 0.237513 7 7 0 -1.811955 2.737055 -0.404589 8 7 0 -3.473020 3.764845 0.721323 9 7 0 8.646057 0.961547 -1.665549 10 6 0 -1.558781 -0.215586 -0.141354 11 6 0 -0.888443 -1.567464 0.262992 12 6 0 -1.430078 0.804260 1.015055 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524832 -0.929128 15 6 0 0.476070 -1.387612 0.873740 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518172 -0.259367 -1.770198 18 6 0 2.649624 -0.972638 1.061985 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850657 -0.472844 -2.110421 21 6 0 -3.111918 2.667140 1.367516 22 6 0 2.402367 -1.318561 2.368223 23 6 0 -5.723343 -0.901793 -1.122336 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653399 3.757820 -0.355646 26 6 0 5.123518 -0.588432 1.258147 27 6 0 4.012547 -0.142365 -0.838924 28 6 0 6.332660 -0.196556 0.707996 29 6 0 5.216851 0.251234 -1.400597 30 6 0 6.386796 0.227265 -0.628476 31 6 0 7.632069 0.631914 -1.200415 32 1 0 -1.531290 -2.011222 1.029336 33 1 0 -0.370855 1.027308 1.166619 34 1 0 -1.849759 0.411545 1.941052 35 1 0 -0.150371 -2.115425 -1.698766 36 1 0 -1.797037 -2.688988 -1.360416 37 1 0 -0.407147 -3.490115 -0.606792 38 1 0 -1.063173 1.229321 -1.327835 39 1 0 -2.812915 0.067732 -2.525794 40 1 0 -5.990691 -1.460199 0.949695 41 1 0 -5.210851 -0.312609 -3.120346 42 1 0 -3.526580 2.297219 2.294936 43 1 0 3.085493 -1.356991 3.204654 44 1 0 -2.666594 4.519260 -1.123468 45 1 0 5.103889 -0.920105 2.290977 46 1 0 3.102762 -0.125644 -1.428309 47 1 0 7.237916 -0.218678 1.305264 48 1 0 5.258031 0.578573 -2.434100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719878 3.128348 4.803028 7 N 5.937855 4.750812 6.550339 2.774373 1.351300 8 N 7.162858 4.990997 6.397774 4.786301 2.189984 9 N 9.353282 12.851145 15.796476 9.550682 11.078830 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653844 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832683 6.107908 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196570 6.605744 25 C 7.079819 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722197 12.439753 6.561249 7.726123 27 C 4.975674 8.068280 11.082548 4.920091 6.692842 28 C 6.079267 9.998245 13.545095 7.484221 8.744533 29 C 6.293516 9.431207 12.304512 6.089763 7.842815 30 C 6.767552 10.322420 13.489060 7.286221 8.801461 31 C 8.192397 11.712860 14.749169 8.511262 10.037919 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951595 6.939521 2.532281 5.194759 36 H 4.783736 3.902342 5.447984 3.104780 5.175962 37 H 3.818125 4.597135 7.066978 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461616 6.134070 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188427 6.698277 44 H 8.013477 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692553 12.674606 7.055234 7.966018 46 H 4.905847 7.453351 10.162608 3.997404 6.047014 47 H 6.778647 10.853230 14.536701 8.521238 9.645781 48 H 7.116990 9.911699 12.426780 6.247276 8.153939 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682344 12.666004 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427793 1.547233 13 C 4.673095 3.425792 4.413725 11.829577 1.535099 14 C 3.026471 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315647 4.695324 12.928538 2.577940 17 C 5.502029 3.708721 4.733286 12.225794 2.548383 18 C 1.377346 5.984844 7.748972 6.865692 4.442053 19 C 6.853258 5.239071 5.248136 14.226301 3.868046 20 C 6.837349 4.737829 5.279646 13.580011 3.844457 21 C 6.049379 2.198897 1.323978 12.262076 3.605417 22 C 2.314933 6.472790 7.941880 7.775209 4.817180 23 C 7.397790 5.390300 5.499140 14.499889 4.333218 24 C 2.453921 6.697909 8.592400 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713782 4.126992 26 C 3.744089 7.869202 9.650889 4.833086 6.837452 27 C 2.830057 6.511876 8.586872 4.834392 5.615306 28 C 4.878652 8.728039 10.575643 3.510944 7.937040 29 C 4.215341 7.521665 9.610507 3.512008 6.907446 30 C 5.072482 8.577219 10.561837 2.592093 7.972805 31 C 6.467294 9.708478 11.697492 1.163263 9.290403 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956704 2.732892 4.161228 9.451466 2.160266 34 H 4.061702 3.303249 3.920119 11.111806 2.194169 35 H 2.797756 5.289831 7.174566 9.319120 2.831703 36 H 4.064219 5.509608 6.985307 11.066966 2.767778 37 H 3.259645 6.386863 7.987359 10.143903 3.502204 38 H 3.785934 1.919979 4.054046 9.718791 1.934199 39 H 5.275931 3.553409 4.964690 11.525926 2.708999 40 H 7.584333 6.075596 5.804473 15.064486 4.730885 41 H 7.579724 5.313030 5.865502 13.991205 4.713961 42 H 6.402707 3.228132 2.152452 12.870220 4.015213 43 H 3.358863 7.332997 8.684136 7.746894 5.836768 44 H 7.093252 2.103200 2.150051 11.871279 4.960903 45 H 4.108004 8.274647 9.898279 5.633974 7.127675 46 H 2.448950 5.779056 7.937111 5.653883 4.836769 47 H 5.845273 9.672648 11.442621 3.493067 8.914852 48 H 4.844353 7.665680 9.815307 3.495149 7.235765 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570820 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704349 8.343389 6.610283 4.731304 27 C 5.221574 5.827135 7.066223 5.376336 4.121957 28 C 7.363542 7.833008 9.447711 7.685371 5.978774 29 C 6.584057 7.093861 8.336232 6.648792 5.507580 30 C 7.546183 8.008598 9.450230 7.707412 6.308817 31 C 8.920648 9.330622 10.749543 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186530 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623076 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359233 6.877073 8.609977 6.919093 4.862493 46 H 4.568267 5.232722 6.222553 4.613629 3.713692 47 H 8.303208 8.732968 10.430744 8.661367 6.875695 48 H 7.046909 7.528505 8.586666 6.976491 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309841 6.821782 4.537020 4.997875 22 C 6.661479 7.300766 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174086 25 C 4.907325 4.345869 7.246307 5.580869 5.079931 26 C 9.131699 9.162858 2.511223 10.497469 10.528285 27 C 8.122988 7.588984 2.482009 9.424347 8.960040 28 C 10.328022 10.157966 3.780524 11.686260 11.536308 29 C 9.444120 8.757736 3.762024 10.728455 10.118441 30 C 10.474152 9.982421 4.273626 11.797283 11.356350 31 C 11.819740 11.200308 5.702438 13.128434 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821087 33 H 4.139578 4.492886 3.624090 5.471832 5.749615 34 H 2.893107 4.123966 4.788859 4.170149 5.118785 35 H 4.556735 3.846054 4.094836 5.575693 4.996021 36 H 3.357624 3.005542 5.346652 4.139238 3.846869 37 H 4.534871 4.633542 4.297250 5.496372 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802241 7.096312 4.396606 5.369693 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794191 4.896807 7.949801 6.364290 5.537626 45 H 9.253804 9.553515 2.745286 10.622316 10.893362 46 H 7.362262 6.631104 2.669138 8.618333 7.990163 47 H 11.258325 11.187204 4.656185 12.625497 12.564438 48 H 9.784771 8.841077 4.629541 11.014242 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810699 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632439 7.934568 0.000000 26 C 8.856247 3.028204 11.109424 1.403498 9.053986 27 C 7.969924 3.776494 9.769576 1.403040 7.738206 28 C 9.891197 4.411627 12.214528 2.425657 9.875104 29 C 9.103155 4.958788 11.004306 2.426308 8.679222 30 C 10.008124 5.219719 12.172681 2.803571 9.708984 31 C 11.232527 6.624901 13.443414 4.232401 10.783124 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825926 6.132690 4.648771 3.870786 34 H 2.647582 4.610457 5.110172 6.051160 4.137416 35 H 6.406697 4.867429 5.732643 4.897980 6.524118 36 H 6.152937 5.780641 4.320490 6.397097 6.580597 37 H 7.008956 4.632465 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624174 3.141222 39 H 4.690862 7.285079 3.373465 7.429856 4.283892 40 H 5.049439 8.513266 2.162547 9.985748 6.330020 41 H 5.781465 9.439143 2.145188 9.847409 5.545496 42 H 1.081154 6.944901 5.170802 8.200665 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483302 6.223466 8.496766 1.081442 45 H 9.012246 2.731841 11.352533 2.165179 9.437325 46 H 7.364681 4.040700 8.865448 2.146876 7.026043 47 H 10.744807 5.071702 13.204322 3.408799 10.789312 48 H 9.427112 5.900528 11.158081 3.409678 8.776007 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393763 33 H 5.727751 4.960297 6.829736 6.198011 7.037634 34 H 7.077634 6.511660 8.297120 7.818522 8.630022 35 H 6.236100 4.686382 7.176646 5.873418 7.026256 36 H 7.691768 6.364630 8.751144 7.605337 8.718681 37 H 6.518130 5.549325 7.615852 6.801262 7.744486 38 H 6.947422 5.280482 7.802312 6.356150 7.549520 39 H 8.816787 7.033961 9.704061 8.110295 9.394677 40 H 11.152612 10.246981 12.390326 11.578509 12.591281 41 H 11.227042 9.502892 12.162333 10.583592 11.874608 42 H 9.177479 8.521214 10.292809 9.710335 10.540688 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614908 8.150009 10.323747 8.968921 10.031457 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354997 3.255476 0.000000 34 H 9.991118 2.608151 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529435 1.776222 37 H 9.053867 2.475426 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313185 4.529720 4.582422 3.541086 40 H 13.949175 4.494020 6.149578 4.651186 6.446162 41 H 13.019941 5.800373 6.602955 6.118749 5.556933 42 H 11.811273 4.913817 3.583906 2.548084 6.842505 43 H 6.635641 5.145359 4.667420 5.392692 5.923645 44 H 11.008172 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918565 7.088650 6.704781 46 H 4.597875 5.574035 4.486531 6.014036 3.822989 47 H 2.675311 8.954793 7.711361 9.131661 8.198086 48 H 2.675983 8.049677 6.697081 8.348085 6.086801 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943002 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359046 4.690385 43 H 6.815657 5.592484 6.666626 8.346202 9.352679 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005273 6.735988 7.466491 9.319490 11.188406 46 H 5.530224 4.930925 4.381899 6.019727 9.493515 47 H 9.738514 8.532599 8.828249 10.760030 13.291495 48 H 7.848805 7.210237 6.450186 8.087616 11.922265 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663848 9.210656 2.258229 10.080949 0.000000 46 H 8.486113 7.980038 4.793835 7.413065 4.297529 47 H 13.212367 11.098810 4.705959 11.244826 2.453100 48 H 10.529132 10.123582 6.345224 8.946868 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684617067 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2048. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2134 1088. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2923 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0073 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 0.000000560 -0.000002859 -0.000001983 2 9 0.000000407 -0.000002058 -0.000000377 3 9 -0.000000204 0.000001381 0.000000295 4 8 -0.000000286 0.000001395 0.000000574 5 7 0.000000257 -0.000000734 0.000002423 6 7 0.000000113 -0.000000231 -0.000001336 7 7 -0.000000376 0.000000393 0.000003735 8 7 -0.000000158 -0.000000632 0.000004980 9 7 -0.000000343 0.000002063 -0.000000581 10 6 0.000000032 0.000000132 0.000000209 11 6 0.000000120 -0.000000334 -0.000001459 12 6 0.000000140 -0.000001115 0.000001322 13 6 -0.000000016 0.000000421 0.000000181 14 6 -0.000000112 0.000000979 -0.000002537 15 6 0.000000150 -0.000001005 -0.000001506 16 6 0.000000059 -0.000000670 -0.000000086 17 6 -0.000000407 0.000001849 0.000000448 18 6 0.000000318 -0.000001118 -0.000001497 19 6 0.000000020 -0.000000363 -0.000000129 20 6 -0.000000433 0.000002171 0.000000600 21 6 0.000000302 -0.000001886 0.000003834 22 6 0.000000522 -0.000002576 -0.000001896 23 6 -0.000000195 0.000001078 0.000000224 24 6 0.000000090 -0.000000467 -0.000001360 25 6 0.000000158 0.000000026 0.000004633 26 6 0.000000186 -0.000001285 -0.000001611 27 6 -0.000000158 0.000000983 -0.000000790 28 6 0.000000161 -0.000000658 -0.000001308 29 6 -0.000000391 0.000001655 -0.000000714 30 6 -0.000000164 0.000000838 -0.000000931 31 6 -0.000000176 0.000001534 -0.000000779 32 1 0.000000255 -0.000001209 -0.000001823 33 1 0.000000172 -0.000001347 0.000001309 34 1 0.000000387 -0.000002239 0.000000933 35 1 -0.000000282 0.000001858 -0.000002220 36 1 -0.000000209 0.000001436 -0.000002526 37 1 -0.000000028 0.000000637 -0.000003690 38 1 -0.000000282 0.000001391 0.000001675 39 1 -0.000000506 0.000002697 0.000000750 40 1 0.000000241 -0.000001234 -0.000000310 41 1 -0.000000607 0.000003297 0.000000815 42 1 0.000000347 -0.000002663 0.000003437 43 1 0.000000679 -0.000003498 -0.000002031 44 1 -0.000000385 0.000001195 0.000005651 45 1 0.000000499 -0.000002420 -0.000001946 46 1 -0.000000259 0.000001641 -0.000000670 47 1 0.000000289 -0.000001267 -0.000001600 48 1 -0.000000485 0.000002817 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000037 Search for a local minimum. Step number 203 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 203 DE= -6.37D-12 DEPred=-1.42D-12 R= 4.47D+00 Trust test= 4.47D+00 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.58347733D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630634D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10625 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00414 D4 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80053 0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11273 D9 -0.00079 0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98393 0.00000 0.00000 0.00000 0.00000 -0.98393 D11 1.10237 0.00000 0.00000 0.00000 0.00000 1.10237 D12 -3.12191 0.00000 0.00000 0.00000 0.00000 -3.12191 D13 2.12291 0.00000 0.00000 0.00000 0.00000 2.12292 D14 -2.07397 0.00000 0.00000 0.00000 0.00000 -2.07396 D15 -0.01506 0.00000 0.00000 0.00000 0.00000 -0.01506 D16 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D17 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 -0.00000 -0.00000 -3.11399 D19 0.03452 0.00000 0.00000 -0.00000 -0.00000 0.03452 D20 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 -0.00000 0.00000 -0.00000 -0.00000 -3.11951 D22 0.00394 0.00000 0.00000 0.00000 0.00000 0.00395 D23 -3.13452 0.00000 0.00000 -0.00000 -0.00000 -3.13452 D24 0.00565 0.00000 0.00000 -0.00000 -0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D26 0.00714 0.00000 0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 0.00000 0.00000 1.25047 D32 -2.98445 -0.00000 0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 0.00000 0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 0.00000 0.00000 -0.81974 D35 1.22853 0.00000 0.00000 0.00000 0.00000 1.22853 D36 1.17730 -0.00000 0.00000 0.00000 0.00000 1.17731 D37 -2.93653 0.00000 0.00000 0.00000 0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 0.00000 0.00000 -0.88826 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 -0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 -0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02030 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 0.00000 0.00000 -3.11788 D61 1.06248 -0.00000 0.00000 0.00000 0.00000 1.06249 D62 -1.02615 -0.00000 0.00000 0.00000 0.00000 -1.02614 D63 1.93419 -0.00000 0.00000 0.00001 0.00001 1.93419 D64 -1.23864 0.00000 0.00000 0.00001 0.00001 -1.23863 D65 -2.16756 -0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94280 0.00000 0.00000 0.00001 0.00001 0.94280 D67 -0.10385 -0.00000 0.00000 0.00001 0.00001 -0.10384 D68 3.00651 0.00000 0.00000 0.00001 0.00001 3.00652 D69 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 -0.00000 0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13852 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13688 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00131 -0.00000 0.00000 -0.00001 -0.00001 0.00131 D89 -3.05959 -0.00000 0.00000 -0.00006 -0.00006 -3.05965 D90 0.08256 -0.00000 0.00000 -0.00006 -0.00006 0.08250 D91 0.08554 -0.00000 0.00000 -0.00006 -0.00006 0.08547 D92 -3.05550 -0.00000 0.00000 -0.00006 -0.00006 -3.05556 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01056 0.00000 0.00000 -0.00001 -0.00001 0.01055 D103 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 -0.00000 0.00000 -0.00001 -0.00001 -3.13160 D105 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00296 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.445680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749363 -1.717576 2.571016 2 9 0 -3.569018 -1.119708 1.742113 3 9 0 -7.011752 -1.113223 -1.426502 4 8 0 -0.871378 0.273071 -1.265555 5 7 0 -2.120322 2.042574 0.712830 6 7 0 1.547395 -1.021882 0.237507 7 7 0 -1.811948 2.737052 -0.404585 8 7 0 -3.473000 3.764847 0.721341 9 7 0 8.646053 0.961565 -1.665539 10 6 0 -1.558781 -0.215590 -0.141359 11 6 0 -0.888446 -1.567471 0.262980 12 6 0 -1.430070 0.804252 1.015052 13 6 0 -3.037045 -0.461436 -0.474264 14 6 0 -0.806244 -2.524833 -0.929144 15 6 0 0.476067 -1.387625 0.873730 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518177 -0.259360 -1.770196 18 6 0 2.649621 -0.972648 1.061980 19 6 0 -5.304880 -1.123485 0.181525 20 6 0 -4.850665 -0.472831 -2.110415 21 6 0 -3.111899 2.667139 1.367529 22 6 0 2.402364 -1.318587 2.368214 23 6 0 -5.723349 -0.901780 -1.122329 24 6 0 3.944633 -0.566129 0.496866 25 6 0 -2.653386 3.757820 -0.355634 26 6 0 5.123503 -0.588371 1.258168 27 6 0 4.012555 -0.142420 -0.838941 28 6 0 6.332644 -0.196490 0.708019 29 6 0 5.216858 0.251183 -1.400612 30 6 0 6.386792 0.227274 -0.628471 31 6 0 7.632064 0.631928 -1.200407 32 1 0 -1.531294 -2.011231 1.029322 33 1 0 -0.370846 1.027296 1.166614 34 1 0 -1.849749 0.411536 1.941050 35 1 0 -0.150372 -2.115425 -1.698779 36 1 0 -1.797041 -2.688983 -1.360435 37 1 0 -0.407156 -3.490120 -0.606812 38 1 0 -1.063173 1.229319 -1.327838 39 1 0 -2.812922 0.067739 -2.525794 40 1 0 -5.990691 -1.460192 0.949702 41 1 0 -5.210862 -0.312591 -3.120339 42 1 0 -3.526557 2.297219 2.294951 43 1 0 3.085491 -1.357033 3.204644 44 1 0 -2.666583 4.519262 -1.123454 45 1 0 5.103865 -0.919993 2.291013 46 1 0 3.102779 -0.125746 -1.428341 47 1 0 7.237891 -0.218563 1.305302 48 1 0 5.258047 0.578478 -2.434128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437673 0.000000 3 F 8.751017 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081995 3.627420 6.201765 2.933430 0.000000 6 N 2.562442 5.333957 8.719879 3.128348 4.803017 7 N 5.937863 4.750811 6.550336 2.774373 1.351299 8 N 7.162863 4.991000 6.397778 4.786303 2.189985 9 N 9.353283 12.851138 15.796479 9.550680 11.078811 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834074 3.094155 6.368326 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091811 6.383443 2.818808 5.028329 15 C 1.750525 4.145912 7.837973 3.024907 4.305043 16 C 5.229845 1.352618 3.591635 3.738088 3.481341 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257450 9.977698 4.400758 5.653834 19 C 6.535783 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832686 6.107913 4.205309 1.342362 22 C 1.712523 6.007409 10.152223 5.143446 5.873022 23 C 7.496820 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636233 11.137372 5.196570 6.605729 25 C 7.079826 5.387876 6.623382 4.018332 2.089938 26 C 4.704442 8.722181 12.439748 6.561238 7.726077 27 C 4.975675 8.068282 11.082556 4.920105 6.692860 28 C 6.079267 9.998230 13.545091 7.484211 8.744488 29 C 6.293517 9.431208 12.304519 6.089773 7.842827 30 C 6.767553 10.322412 13.489062 7.286220 8.801443 31 C 8.192398 11.712852 14.749171 8.511260 10.037900 32 H 2.768473 2.335638 6.072308 3.304540 4.108584 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310881 6.349139 3.355398 2.059616 35 H 4.381661 4.951599 6.939531 2.532281 5.194759 36 H 4.783734 3.902349 5.447990 3.104774 5.175961 37 H 3.818120 4.597137 7.066981 3.848512 5.940294 38 H 5.212537 4.606712 6.393968 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855950 40 H 6.937091 2.570670 2.609464 5.841141 5.225441 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461621 6.134078 4.881020 2.132005 43 H 2.447237 6.817463 11.111313 6.188434 6.698280 44 H 8.013485 6.389355 7.120198 4.612277 3.131186 45 H 4.435790 8.692530 12.674598 7.055218 7.965949 46 H 4.905848 7.453363 10.162621 3.997434 6.047066 47 H 6.778648 10.853209 14.536695 8.521223 9.645720 48 H 7.116991 9.911705 12.426791 6.247294 8.153972 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953505 2.254588 0.000000 9 N 7.612265 10.682328 12.665978 0.000000 10 C 3.231405 2.975143 4.500263 10.384962 0.000000 11 C 2.496325 4.452798 5.943369 10.050963 1.562185 12 C 3.578357 2.428357 3.609010 10.427778 1.547233 13 C 4.673094 3.425791 4.413728 11.829574 1.535099 14 C 3.026476 5.382754 7.028213 10.101641 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522447 4.315645 4.695328 12.928535 2.577940 17 C 5.502030 3.708719 4.733291 12.225796 2.548384 18 C 1.377346 5.984838 7.748960 6.865692 4.442051 19 C 6.853257 5.239069 5.248140 14.226299 3.868046 20 C 6.837351 4.737827 5.279651 13.580014 3.844457 21 C 6.049367 2.198897 1.323978 12.262051 3.605418 22 C 2.314933 6.472792 7.941876 7.775211 4.817181 23 C 7.397790 5.390298 5.499145 14.499891 4.333219 24 C 2.453921 6.697898 8.592382 5.395663 5.551376 25 C 6.390926 1.323776 1.353400 11.713761 4.126992 26 C 3.744092 7.869158 9.650831 4.833086 6.837438 27 C 2.830054 6.511901 8.586894 4.834392 5.615315 28 C 4.878654 8.727997 10.575586 3.510944 7.937027 29 C 4.215339 7.521684 9.610523 3.512008 6.907451 30 C 5.072482 8.577205 10.561814 2.592093 7.972800 31 C 6.467293 9.708462 11.697467 1.163263 9.290399 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956690 2.732893 4.161228 9.451447 2.160266 34 H 4.061691 3.303249 3.920119 11.111790 2.194169 35 H 2.797759 5.289830 7.174569 9.319123 2.831704 36 H 4.064222 5.509603 6.985310 11.066969 2.767777 37 H 3.259654 6.386861 7.987361 10.143914 3.502204 38 H 3.785932 1.919978 4.054047 9.718786 1.934198 39 H 5.275934 3.553408 4.964695 11.525930 2.708999 40 H 7.584331 6.075594 5.804477 15.064483 4.730885 41 H 7.579727 5.313028 5.865507 13.991212 4.713961 42 H 6.402695 3.228132 2.152453 12.870193 4.015216 43 H 3.358863 7.333005 8.684137 7.746897 5.836770 44 H 7.093244 2.103200 2.150051 11.871259 4.960903 45 H 4.108010 8.274581 9.898192 5.633973 7.127655 46 H 2.448944 5.779120 7.937173 5.653883 4.836790 47 H 5.845275 9.672587 11.442541 3.493067 8.914834 48 H 4.844349 7.665723 9.815350 3.495149 7.235777 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821711 4.490065 17 C 3.572177 3.639927 1.397055 3.632399 4.921110 18 C 3.675613 4.450107 5.912661 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840980 5.828230 20 C 4.746622 4.806241 2.442609 4.686519 6.173820 21 C 4.908736 2.534391 3.631224 6.127587 5.436768 22 C 3.914509 4.585307 6.196899 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181655 6.530931 24 C 4.941259 5.570807 7.049673 5.332997 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171917 6.704313 8.343378 6.610303 4.731306 27 C 5.221571 5.827147 7.066231 5.376323 4.121956 28 C 7.363544 7.832974 9.447701 7.685389 5.978775 29 C 6.584055 7.093869 8.336238 6.648782 5.507578 30 C 7.546183 8.008583 9.450228 7.707416 6.308818 31 C 8.920648 9.330607 10.749540 9.013533 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767036 1.089875 2.829398 4.236647 3.128190 35 H 2.166451 4.186529 3.545137 1.090927 2.745892 36 H 2.172283 4.240318 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718928 38 H 3.222308 2.409239 2.735582 3.783997 3.750275 39 H 3.762285 3.871992 2.130501 3.646571 4.948970 40 H 5.149369 5.092273 3.427713 5.616228 6.467612 41 H 5.630706 5.713422 3.427732 5.394072 7.032031 42 H 5.101408 2.874430 3.939334 6.406800 5.623073 43 H 4.948721 5.464041 7.198743 5.796340 3.499026 44 H 6.490939 4.461332 5.036472 7.288203 6.982573 45 H 6.359240 6.877020 8.609962 6.919126 4.862497 46 H 4.568261 5.232761 6.222571 4.613597 3.713689 47 H 8.303212 8.732922 10.430730 8.661393 6.875697 48 H 7.046904 7.528527 8.586678 6.976470 6.137981 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645328 6.824349 0.000000 19 C 1.385280 2.783565 8.004501 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774565 4.309846 6.821768 4.537025 4.997881 22 C 6.661475 7.300767 1.373701 8.013818 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805589 1.470261 9.271654 9.174088 25 C 4.907326 4.345871 7.246299 5.580869 5.079932 26 C 9.131687 9.162852 2.511224 10.497460 10.528282 27 C 8.122993 7.588994 2.482009 9.424353 8.960049 28 C 10.328011 10.157962 3.780525 11.686252 11.536305 29 C 9.444124 8.757745 3.762024 10.728459 10.118450 30 C 10.474148 9.982423 4.273627 11.797281 11.356353 31 C 11.819736 11.200310 5.702438 13.128432 12.564519 32 H 2.737828 3.854097 4.308105 3.968224 4.821084 33 H 4.139578 4.492887 3.624078 5.471832 5.749615 34 H 2.893106 4.123966 4.788848 4.170149 5.118785 35 H 4.556741 3.846062 4.094838 5.575701 4.996030 36 H 3.357631 3.005542 5.346654 4.139246 3.846871 37 H 4.534873 4.633543 4.297258 5.496374 5.577600 38 H 4.024287 2.904977 4.934039 5.079955 4.225498 39 H 3.352230 1.084116 6.617697 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706035 4.802248 7.096297 4.396614 5.369701 43 H 7.580027 8.340404 2.220076 8.921441 9.592405 44 H 5.794191 4.896807 7.949794 6.364289 5.537626 45 H 9.253787 9.553505 2.745288 10.622303 10.893355 46 H 7.362276 6.631122 2.669137 8.618345 7.990179 47 H 11.258310 11.187196 4.656185 12.625484 12.564432 48 H 9.784781 8.841091 4.629541 11.014251 10.168387 21 22 23 24 25 21 C 0.000000 22 C 6.877098 0.000000 23 C 5.075061 8.853520 0.000000 24 C 7.810680 2.539042 9.808381 0.000000 25 C 2.090242 7.664846 5.632439 7.934554 0.000000 26 C 8.856192 3.028203 11.109418 1.403498 9.053934 27 C 7.969942 3.776496 9.769583 1.403040 7.738232 28 C 9.891143 4.411627 12.214523 2.425657 9.875052 29 C 9.103166 4.958790 11.004313 2.426309 8.679241 30 C 10.008101 5.219720 12.172682 2.803571 9.708966 31 C 11.232503 6.624902 13.443416 4.232401 10.783104 32 H 4.949731 4.212606 4.840848 5.688375 6.038141 33 H 3.200441 3.825925 6.132690 4.648755 3.870787 34 H 2.647582 4.610451 5.110172 6.051146 4.137416 35 H 6.406700 4.867427 5.732652 4.897984 6.524119 36 H 6.152941 5.780641 4.320496 6.397101 6.580595 37 H 7.008957 4.632465 5.935247 5.357789 7.592185 38 H 3.678261 5.671206 5.128455 5.624172 3.141222 39 H 4.690867 7.285082 3.373465 7.429860 4.283894 40 H 5.049444 8.513260 2.162546 9.985744 6.330021 41 H 5.781470 9.439144 2.145188 9.847413 5.545497 42 H 1.081154 6.944892 5.170811 8.200644 3.149823 43 H 7.614235 1.080627 9.824744 2.948850 8.471836 44 H 3.135868 8.483304 6.223465 8.496753 1.081442 45 H 9.012165 2.731839 11.352524 2.165179 9.437246 46 H 7.364734 4.040702 8.865461 2.146876 7.026110 47 H 10.744733 5.071701 13.204314 3.408800 10.789239 48 H 9.427146 5.900531 11.158093 3.409678 8.776054 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809054 6.141426 8.077007 7.520681 8.393764 33 H 5.727706 4.960311 6.829695 6.198018 7.037616 34 H 7.077597 6.511668 8.297085 7.818526 8.630006 35 H 6.236119 4.686366 7.176663 5.873406 7.026259 36 H 7.691786 6.364617 8.751160 7.605325 8.718685 37 H 6.518166 5.549308 7.615884 6.801250 7.744497 38 H 6.947401 5.280503 7.802292 6.356166 7.549516 39 H 8.816784 7.033973 9.704058 8.110306 9.394681 40 H 11.152602 10.246985 12.390316 11.578512 12.591277 41 H 11.227042 9.502902 12.162333 10.583603 11.874614 42 H 9.177422 8.521228 10.292754 9.710343 10.540662 43 H 2.921147 4.322651 4.257229 5.323294 5.301074 44 H 9.614857 8.150038 10.323696 8.968945 10.031439 45 H 1.084955 3.404730 2.130545 3.874598 3.389028 46 H 3.393327 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255477 0.000000 34 H 9.991102 2.608153 1.779345 0.000000 35 H 8.268170 3.059467 4.258612 4.745711 0.000000 36 H 9.998105 2.498181 4.714948 4.529437 1.776222 37 H 9.053878 2.475425 4.853184 4.878072 1.774293 38 H 8.716667 4.034416 2.596618 3.460217 3.486850 39 H 10.543847 4.313182 4.529720 4.582422 3.541092 40 H 13.949172 4.494019 6.149578 4.651186 6.446170 41 H 13.019947 5.800370 6.602955 6.118749 5.556942 42 H 11.811247 4.913821 3.583904 2.548084 6.842509 43 H 6.635644 5.145357 4.667424 5.392689 5.923641 44 H 11.008153 6.969266 4.765360 5.189587 7.119087 45 H 4.581513 6.841637 5.918502 7.088596 6.704812 46 H 4.597874 5.574028 4.486576 6.014067 3.822951 47 H 2.675311 8.954798 7.711307 9.131615 8.198110 48 H 2.675983 8.049672 6.697104 8.348103 6.086776 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986568 4.819060 0.000000 39 H 3.160632 4.704101 2.417848 0.000000 40 H 4.943011 6.141596 6.058143 4.950946 0.000000 41 H 4.516489 6.284114 4.774293 2.499650 4.300041 42 H 6.419913 7.186388 4.509243 5.359052 4.690393 43 H 6.815655 5.592481 6.666635 8.346207 9.352672 44 H 7.264370 8.337993 3.665572 4.669479 7.148534 45 H 8.005305 6.736045 7.466458 9.319483 11.188391 46 H 5.530193 4.930879 4.381947 6.019748 9.493526 47 H 9.738538 8.532644 8.828219 10.760023 13.291481 48 H 7.848783 7.210208 6.450217 8.087632 11.922273 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484547 7.609223 0.000000 44 H 5.814440 4.166837 9.292450 0.000000 45 H 11.663844 9.210573 2.258220 10.080870 0.000000 46 H 8.486130 7.980085 4.793841 7.413137 4.297530 47 H 13.212365 11.098734 4.705957 11.244752 2.453099 48 H 10.529147 10.123612 6.345230 8.946922 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739909 0.0624901 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685736090 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 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 0.000000648 -0.000002925 -0.000001870 2 9 0.000000370 -0.000002033 -0.000000485 3 9 -0.000000393 0.000001357 0.000000221 4 8 -0.000000291 0.000001391 0.000000617 5 7 -0.000000189 -0.000000862 0.000003159 6 7 -0.000000027 -0.000000427 -0.000001340 7 7 0.000000112 0.000000312 0.000003302 8 7 0.000000301 -0.000001246 0.000005080 9 7 -0.000000431 0.000002016 -0.000000544 10 6 -0.000000119 0.000000024 0.000000108 11 6 0.000000111 -0.000000365 -0.000001484 12 6 0.000000221 -0.000001288 0.000001178 13 6 -0.000000195 0.000000399 0.000000360 14 6 -0.000000157 0.000001057 -0.000002490 15 6 0.000000272 -0.000000785 -0.000001686 16 6 0.000000350 -0.000000576 -0.000000242 17 6 -0.000000247 0.000001849 0.000000648 18 6 0.000000241 -0.000001074 -0.000001484 19 6 0.000000019 -0.000000372 -0.000000092 20 6 -0.000000334 0.000002221 0.000000442 21 6 0.000000116 -0.000001400 0.000003501 22 6 0.000000466 -0.000002562 -0.000001809 23 6 -0.000000169 0.000001020 0.000000430 24 6 0.000000112 -0.000000496 -0.000001314 25 6 -0.000000488 0.000000535 0.000004866 26 6 0.000000323 -0.000001273 -0.000001606 27 6 -0.000000175 0.000001011 -0.000000822 28 6 0.000000154 -0.000000611 -0.000001567 29 6 -0.000000165 0.000001713 -0.000000649 30 6 -0.000000160 0.000000796 -0.000000836 31 6 -0.000000195 0.000001556 -0.000000773 32 1 0.000000262 -0.000001252 -0.000001822 33 1 0.000000253 -0.000001285 0.000001322 34 1 0.000000369 -0.000002205 0.000000917 35 1 -0.000000293 0.000001842 -0.000002205 36 1 -0.000000199 0.000001423 -0.000002528 37 1 -0.000000006 0.000000618 -0.000003700 38 1 -0.000000263 0.000001446 0.000001656 39 1 -0.000000532 0.000002702 0.000000715 40 1 0.000000244 -0.000001235 -0.000000310 41 1 -0.000000631 0.000003298 0.000000783 42 1 0.000000466 -0.000002655 0.000003239 43 1 0.000000684 -0.000003499 -0.000002015 44 1 -0.000000317 0.000001109 0.000005658 45 1 0.000000472 -0.000002452 -0.000001941 46 1 -0.000000331 0.000001659 -0.000000681 47 1 0.000000248 -0.000001298 -0.000001620 48 1 -0.000000507 0.000002821 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000053 Search for a local minimum. Step number 204 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 204 DE= 1.14D-11 DEPred=-5.45D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.93239039D-12. 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=T Rises=F RFO-DIIS coefs: 0.27027 0.72973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 0.00000 2.10859 A38 2.19264 0.00000 -0.00000 0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 -0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 -0.00000 0.00000 2.00001 A46 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 -0.00000 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0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.729849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717558 2.571025 2 9 0 -3.569020 -1.119704 1.742115 3 9 0 -7.011749 -1.113235 -1.426506 4 8 0 -0.871377 0.273070 -1.265553 5 7 0 -2.120328 2.042577 0.712824 6 7 0 1.547397 -1.021881 0.237511 7 7 0 -1.811951 2.737052 -0.404592 8 7 0 -3.473008 3.764848 0.721326 9 7 0 8.646054 0.961559 -1.665542 10 6 0 -1.558781 -0.215588 -0.141357 11 6 0 -0.888445 -1.567467 0.262988 12 6 0 -1.430074 0.804257 1.015052 13 6 0 -3.037044 -0.461438 -0.474263 14 6 0 -0.806242 -2.524834 -0.929133 15 6 0 0.476068 -1.387618 0.873737 16 6 0 -3.968786 -0.897419 0.469184 17 6 0 -3.518175 -0.259366 -1.770197 18 6 0 2.649623 -0.972643 1.061984 19 6 0 -5.304879 -1.123489 0.181524 20 6 0 -4.850661 -0.472841 -2.110417 21 6 0 -3.111907 2.667142 1.367518 22 6 0 2.402366 -1.318572 2.368220 23 6 0 -5.723346 -0.901788 -1.122331 24 6 0 3.944635 -0.566128 0.496866 25 6 0 -2.653391 3.757819 -0.355646 26 6 0 5.123513 -0.588417 1.258153 27 6 0 4.012548 -0.142377 -0.838927 28 6 0 6.332655 -0.196538 0.708004 29 6 0 5.216851 0.251225 -1.400599 30 6 0 6.386794 0.227271 -0.628473 31 6 0 7.632066 0.631924 -1.200410 32 1 0 -1.531292 -2.011226 1.029331 33 1 0 -0.370850 1.027303 1.166615 34 1 0 -1.849755 0.411543 1.941050 35 1 0 -0.150372 -2.115427 -1.698770 36 1 0 -1.797039 -2.688988 -1.360422 37 1 0 -0.407152 -3.490118 -0.606798 38 1 0 -1.063172 1.229318 -1.327839 39 1 0 -2.812919 0.067732 -2.525795 40 1 0 -5.990690 -1.460195 0.949701 41 1 0 -5.210857 -0.312605 -3.120342 42 1 0 -3.526568 2.297224 2.294940 43 1 0 3.085492 -1.357008 3.204650 44 1 0 -2.666587 4.519259 -1.123469 45 1 0 5.103882 -0.920078 2.290986 46 1 0 3.102765 -0.125668 -1.428316 47 1 0 7.237908 -0.218648 1.305275 48 1 0 5.258033 0.578555 -2.434104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081994 3.627420 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719878 3.128348 4.803023 7 N 5.937860 4.750812 6.550337 2.774372 1.351299 8 N 7.162862 4.991000 6.397778 4.786302 2.189985 9 N 9.353282 12.851141 15.796478 9.550681 11.078818 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918842 14 C 3.914423 4.091808 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837973 3.024905 4.305044 16 C 5.229847 1.352618 3.591635 3.738087 3.481341 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257453 9.977698 4.400757 5.653839 19 C 6.535785 2.334238 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965186 3.832686 6.107912 4.205309 1.342362 22 C 1.712523 6.007412 10.152224 5.143444 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636236 11.137371 5.196570 6.605737 25 C 7.079824 5.387877 6.623382 4.018331 2.089938 26 C 4.704442 8.722191 12.439751 6.561246 7.726108 27 C 4.975675 8.068278 11.082551 4.920094 6.692841 28 C 6.079267 9.998239 13.545094 7.484218 8.744517 29 C 6.293516 9.431205 12.304515 6.089765 7.842812 30 C 6.767552 10.322415 13.489061 7.286221 8.801451 31 C 8.192397 11.712855 14.749170 8.511261 10.037908 32 H 2.768474 2.335638 6.072309 3.304540 4.108584 33 H 3.280475 3.894757 7.443636 2.595156 2.073012 34 H 3.418386 2.310880 6.349139 3.355398 2.059616 35 H 4.381664 4.951597 6.939525 2.532280 5.194759 36 H 4.783735 3.902345 5.447987 3.104777 5.175962 37 H 3.818122 4.597136 7.066980 3.848512 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855949 40 H 6.937093 2.570670 2.609464 5.841141 5.225441 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871822 3.461620 6.134075 4.881019 2.132005 43 H 2.447238 6.817467 11.111315 6.188431 6.698279 44 H 8.013482 6.389356 7.120200 4.612276 3.131186 45 H 4.435789 8.692545 12.674603 7.055231 7.965999 46 H 4.905847 7.453352 10.162613 3.997410 6.047021 47 H 6.778647 10.853222 14.536700 8.521235 9.645761 48 H 7.116990 9.911698 12.426784 6.247279 8.153940 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612265 10.682333 12.665987 0.000000 10 C 3.231407 2.975143 4.500262 10.384964 0.000000 11 C 2.496325 4.452798 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427784 1.547233 13 C 4.673095 3.425791 4.413727 11.829575 1.535099 14 C 3.026473 5.382754 7.028212 10.101640 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522448 4.315646 4.695328 12.928536 2.577940 17 C 5.502030 3.708720 4.733289 12.225796 2.548384 18 C 1.377346 5.984841 7.748966 6.865692 4.442052 19 C 6.853257 5.239070 5.248140 14.226300 3.868046 20 C 6.837350 4.737828 5.279650 13.580013 3.844457 21 C 6.049373 2.198897 1.323978 12.262060 3.605418 22 C 2.314933 6.472792 7.941879 7.775209 4.817181 23 C 7.397790 5.390299 5.499144 14.499890 4.333219 24 C 2.453921 6.697903 8.592390 5.395663 5.551378 25 C 6.390930 1.323776 1.353400 11.713768 4.126992 26 C 3.744090 7.869188 9.650869 4.833086 6.837447 27 C 2.830056 6.511877 8.586870 4.834392 5.615307 28 C 4.878652 8.728025 10.575622 3.510944 7.937036 29 C 4.215341 7.521663 9.610503 3.512008 6.907445 30 C 5.072482 8.577210 10.561823 2.592094 7.972802 31 C 6.467294 9.708468 11.697476 1.163263 9.290401 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956697 2.732893 4.161228 9.451455 2.160266 34 H 4.061697 3.303249 3.920119 11.111797 2.194169 35 H 2.797758 5.289830 7.174567 9.319124 2.831703 36 H 4.064221 5.509605 6.985309 11.066969 2.767778 37 H 3.259649 6.386861 7.987360 10.143910 3.502204 38 H 3.785933 1.919978 4.054047 9.718787 1.934198 39 H 5.275933 3.553408 4.964693 11.525929 2.708999 40 H 7.584332 6.075595 5.804477 15.064484 4.730885 41 H 7.579726 5.313028 5.865505 13.991209 4.713961 42 H 6.402701 3.228132 2.152453 12.870204 4.015215 43 H 3.358863 7.333001 8.684137 7.746895 5.836769 44 H 7.093248 2.103200 2.150051 11.871265 4.960903 45 H 4.108006 8.274629 9.898253 5.633974 7.127670 46 H 2.448948 5.779067 7.937120 5.653883 4.836772 47 H 5.845274 9.672629 11.442594 3.493067 8.914847 48 H 4.844352 7.665683 9.815309 3.495149 7.235766 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572177 3.639927 1.397055 3.632398 4.921109 18 C 3.675613 4.450113 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585309 6.196899 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570814 7.049673 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171914 6.704337 8.343385 6.610289 4.731304 27 C 5.221573 5.827133 7.066224 5.376334 4.121957 28 C 7.363543 7.832996 9.447708 7.685377 5.978774 29 C 6.584056 7.093858 8.336232 6.648792 5.507579 30 C 7.546184 8.008590 9.450229 7.707415 6.308817 31 C 8.920648 9.330613 10.749541 9.013532 7.719387 32 H 1.094283 2.817338 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616225 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101407 2.874430 3.939331 6.406798 5.623075 43 H 4.948721 5.464041 7.198743 5.796341 3.499026 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359235 6.877057 8.609973 6.919102 4.862494 46 H 4.568266 5.232727 6.222557 4.613623 3.713691 47 H 8.303209 8.732953 10.430740 8.661375 6.875696 48 H 7.046908 7.528505 8.586668 6.976488 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824349 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309844 6.821775 4.537024 4.997879 22 C 6.661477 7.300767 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920401 7.805588 1.470261 9.271656 9.174087 25 C 4.907326 4.345870 7.246303 5.580870 5.079931 26 C 9.131695 9.162857 2.511223 10.497466 10.528285 27 C 8.122988 7.588988 2.482009 9.424348 8.960043 28 C 10.328017 10.157966 3.780524 11.686257 11.536308 29 C 9.444120 8.757738 3.762024 10.728455 10.118445 30 C 10.474150 9.982422 4.273627 11.797282 11.356351 31 C 11.819738 11.200309 5.702438 13.128433 12.564518 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624085 5.471832 5.749615 34 H 2.893106 4.123966 4.788855 4.170148 5.118785 35 H 4.556738 3.846058 4.094837 5.575696 4.996025 36 H 3.357627 3.005542 5.346653 4.139242 3.846870 37 H 4.534872 4.633543 4.297253 5.496373 5.577599 38 H 4.024288 2.904978 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706033 4.802245 7.096305 4.396611 5.369697 43 H 7.580029 8.340404 2.220076 8.921443 9.592404 44 H 5.794192 4.896807 7.949798 6.364290 5.537627 45 H 9.253798 9.553513 2.745286 10.622312 10.893360 46 H 7.362265 6.631109 2.669138 8.618336 7.990168 47 H 11.258320 11.187202 4.656185 12.625492 12.564437 48 H 9.784772 8.841081 4.629541 11.014244 10.168378 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810689 2.539041 9.808381 0.000000 25 C 2.090242 7.664847 5.632440 7.934560 0.000000 26 C 8.856228 3.028204 11.109422 1.403498 9.053969 27 C 7.969922 3.776495 9.769578 1.403040 7.738206 28 C 9.891176 4.411627 12.214527 2.425657 9.875085 29 C 9.103150 4.958788 11.004308 2.426309 8.679219 30 C 10.008110 5.219719 12.172681 2.803571 9.708973 31 C 11.232512 6.624901 13.443415 4.232401 10.783111 32 H 4.949731 4.212606 4.840849 5.688374 6.038141 33 H 3.200442 3.825926 6.132689 4.648763 3.870787 34 H 2.647582 4.610456 5.110172 6.051153 4.137415 35 H 6.406699 4.867428 5.732647 4.897982 6.524118 36 H 6.152940 5.780641 4.320493 6.397099 6.580596 37 H 7.008957 4.632464 5.935247 5.357783 7.592185 38 H 3.678261 5.671203 5.128457 5.624172 3.141221 39 H 4.690864 7.285081 3.373465 7.429858 4.283893 40 H 5.049443 8.513263 2.162547 9.985745 6.330022 41 H 5.781468 9.439144 2.145188 9.847411 5.545496 42 H 1.081154 6.944897 5.170808 8.200654 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471833 44 H 3.135868 8.483304 6.223466 8.496759 1.081442 45 H 9.012222 2.731841 11.352530 2.165179 9.437302 46 H 7.364688 4.040700 8.865452 2.146876 7.026053 47 H 10.744782 5.071701 13.204320 3.408799 10.789288 48 H 9.427112 5.900529 11.158085 3.409678 8.776009 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141429 8.077005 7.520683 8.393764 33 H 5.727736 4.960295 6.829721 6.198007 7.037624 34 H 7.077622 6.511658 8.297107 7.818518 8.630013 35 H 6.236106 4.686380 7.176652 5.873417 7.026259 36 H 7.691773 6.364628 8.751150 7.605336 8.718684 37 H 6.518141 5.549324 7.615863 6.801263 7.744492 38 H 6.947416 5.280485 7.802306 6.356151 7.549517 39 H 8.816788 7.033965 9.704062 8.110299 9.394680 40 H 11.152608 10.246981 12.390322 11.578508 12.591279 41 H 11.227043 9.502896 12.162334 10.583597 11.874611 42 H 9.177459 8.521211 10.292788 9.710329 10.540673 43 H 2.921149 4.322647 4.257229 5.323291 5.301072 44 H 9.614892 8.150010 10.323729 8.968920 10.031445 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354986 3.255477 0.000000 34 H 9.991109 2.608152 1.779345 0.000000 35 H 8.268170 3.059467 4.258615 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529436 1.776222 37 H 9.053874 2.475426 4.853185 4.878073 1.774293 38 H 8.716667 4.034416 2.596617 3.460217 3.486849 39 H 10.543845 4.313184 4.529720 4.582422 3.541089 40 H 13.949173 4.494019 6.149577 4.651186 6.446166 41 H 13.019944 5.800371 6.602955 6.118749 5.556937 42 H 11.811257 4.913820 3.583904 2.548084 6.842508 43 H 6.635641 5.145358 4.667423 5.392691 5.923643 44 H 11.008159 6.969267 4.765359 5.189587 7.119085 45 H 4.581514 6.841631 5.918547 7.088634 6.704789 46 H 4.597875 5.574033 4.486537 6.014039 3.822982 47 H 2.675311 8.954795 7.711344 9.131646 8.198094 48 H 2.675983 8.049676 6.697080 8.348084 6.086797 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160635 4.704101 2.417849 0.000000 40 H 4.943006 6.141595 6.058144 4.950946 0.000000 41 H 4.516489 6.284114 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359049 4.690390 43 H 6.815656 5.592482 6.666630 8.346205 9.352675 44 H 7.264372 8.337993 3.665572 4.669478 7.148536 45 H 8.005282 6.736004 7.466482 9.319490 11.188401 46 H 5.530218 4.930916 4.381908 6.019733 9.493517 47 H 9.738521 8.532613 8.828240 10.760029 13.291489 48 H 7.848801 7.210233 6.450190 8.087621 11.922266 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814441 4.166837 9.292446 0.000000 45 H 11.663848 9.210630 2.258227 10.080927 0.000000 46 H 8.486119 7.980043 4.793837 7.413077 4.297530 47 H 13.212368 11.098783 4.705959 11.244803 2.453100 48 H 10.529138 10.123581 6.345226 8.946872 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685327827 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1493. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2531 994. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2308 1786. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 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 0.000000564 -0.000002853 -0.000001946 2 9 0.000000382 -0.000002053 -0.000000418 3 9 -0.000000244 0.000001373 0.000000277 4 8 -0.000000256 0.000001341 0.000000583 5 7 0.000000104 -0.000000899 0.000002830 6 7 0.000000028 -0.000000254 -0.000001340 7 7 -0.000000133 0.000000418 0.000003419 8 7 0.000000102 -0.000000993 0.000004971 9 7 -0.000000360 0.000002051 -0.000000581 10 6 -0.000000003 0.000000090 0.000000143 11 6 0.000000121 -0.000000354 -0.000001459 12 6 0.000000198 -0.000001239 0.000001264 13 6 -0.000000061 0.000000435 0.000000218 14 6 -0.000000119 0.000000991 -0.000002541 15 6 0.000000251 -0.000000963 -0.000001565 16 6 0.000000111 -0.000000654 -0.000000071 17 6 -0.000000380 0.000001848 0.000000476 18 6 0.000000227 -0.000001134 -0.000001519 19 6 0.000000050 -0.000000366 -0.000000097 20 6 -0.000000406 0.000002185 0.000000562 21 6 0.000000108 -0.000001522 0.000003679 22 6 0.000000508 -0.000002592 -0.000001825 23 6 -0.000000199 0.000001068 0.000000246 24 6 0.000000131 -0.000000466 -0.000001317 25 6 -0.000000203 0.000000326 0.000004841 26 6 0.000000296 -0.000001276 -0.000001580 27 6 -0.000000159 0.000001018 -0.000000890 28 6 0.000000147 -0.000000619 -0.000001450 29 6 -0.000000219 0.000001667 -0.000000647 30 6 -0.000000096 0.000000855 -0.000000963 31 6 -0.000000345 0.000001485 -0.000000689 32 1 0.000000254 -0.000001209 -0.000001816 33 1 0.000000232 -0.000001321 0.000001314 34 1 0.000000368 -0.000002229 0.000000940 35 1 -0.000000287 0.000001856 -0.000002213 36 1 -0.000000204 0.000001436 -0.000002520 37 1 -0.000000028 0.000000641 -0.000003689 38 1 -0.000000309 0.000001430 0.000001682 39 1 -0.000000501 0.000002705 0.000000743 40 1 0.000000239 -0.000001236 -0.000000310 41 1 -0.000000614 0.000003297 0.000000808 42 1 0.000000417 -0.000002665 0.000003342 43 1 0.000000685 -0.000003497 -0.000002026 44 1 -0.000000341 0.000001135 0.000005661 45 1 0.000000485 -0.000002426 -0.000001950 46 1 -0.000000293 0.000001638 -0.000000668 47 1 0.000000261 -0.000001278 -0.000001602 48 1 -0.000000510 0.000002807 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005661 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000016 Search for a local minimum. Step number 205 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 205 DE= -4.14D-11 DEPred=-1.73D-11 R= 2.39D+00 Trust test= 2.39D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.08761441D-13. 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: 0.85916 0.14084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 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D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.756440D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717552 2.571026 2 9 0 -3.569021 -1.119707 1.742113 3 9 0 -7.011746 -1.113236 -1.426513 4 8 0 -0.871376 0.273075 -1.265549 5 7 0 -2.120332 2.042577 0.712829 6 7 0 1.547398 -1.021880 0.237511 7 7 0 -1.811954 2.737055 -0.404585 8 7 0 -3.473017 3.764845 0.721331 9 7 0 8.646057 0.961547 -1.665548 10 6 0 -1.558781 -0.215586 -0.141355 11 6 0 -0.888444 -1.567465 0.262988 12 6 0 -1.430077 0.804257 1.015055 13 6 0 -3.037043 -0.461437 -0.474264 14 6 0 -0.806240 -2.524831 -0.929134 15 6 0 0.476069 -1.387615 0.873737 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518173 -0.259364 -1.770197 18 6 0 2.649624 -0.972640 1.061984 19 6 0 -5.304878 -1.123491 0.181519 20 6 0 -4.850659 -0.472839 -2.110420 21 6 0 -3.111915 2.667138 1.367522 22 6 0 2.402366 -1.318567 2.368220 23 6 0 -5.723344 -0.901789 -1.122336 24 6 0 3.944636 -0.566128 0.496865 25 6 0 -2.653397 3.757821 -0.355639 26 6 0 5.123513 -0.588409 1.258155 27 6 0 4.012551 -0.142388 -0.838931 28 6 0 6.332655 -0.196532 0.708004 29 6 0 5.216855 0.251211 -1.400604 30 6 0 6.386796 0.227265 -0.628476 31 6 0 7.632069 0.631915 -1.200414 32 1 0 -1.531291 -2.011225 1.029331 33 1 0 -0.370853 1.027305 1.166620 34 1 0 -1.849758 0.411542 1.941052 35 1 0 -0.150371 -2.115422 -1.698771 36 1 0 -1.797038 -2.688986 -1.360422 37 1 0 -0.407149 -3.490114 -0.606800 38 1 0 -1.063173 1.229323 -1.327834 39 1 0 -2.812916 0.067737 -2.525794 40 1 0 -5.990691 -1.460199 0.949695 41 1 0 -5.210853 -0.312602 -3.120345 42 1 0 -3.526577 2.297216 2.294942 43 1 0 3.085492 -1.357002 3.204651 44 1 0 -2.666593 4.519262 -1.123459 45 1 0 5.103881 -0.920060 2.290991 46 1 0 3.102770 -0.125685 -1.428322 47 1 0 7.237907 -0.218635 1.305277 48 1 0 5.258038 0.578532 -2.434113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128348 4.803027 7 N 5.937856 4.750812 6.550338 2.774373 1.351300 8 N 7.162858 4.990998 6.397774 4.786302 2.189984 9 N 9.353282 12.851145 15.796477 9.550682 11.078828 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143441 5.873024 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196570 6.605742 25 C 7.079820 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722193 12.439751 6.561245 7.726109 27 C 4.975675 8.068282 11.082551 4.920097 6.692854 28 C 6.079267 9.998241 13.545094 7.484217 8.744520 29 C 6.293516 9.431209 12.304514 6.089768 7.842825 30 C 6.767553 10.322419 13.489061 7.286222 8.801459 31 C 8.192397 11.712859 14.749169 8.511262 10.037918 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349139 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447985 3.104779 5.175961 37 H 3.818124 4.597136 7.066979 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461617 6.134070 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698278 44 H 8.013478 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692546 12.674603 7.055228 7.965994 46 H 4.905847 7.453357 10.162613 3.997417 6.047039 47 H 6.778648 10.853224 14.536699 8.521233 9.645762 48 H 7.116991 9.911703 12.426784 6.247285 8.153957 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682343 12.666002 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413725 11.829576 1.535099 14 C 3.026472 5.382755 7.028211 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928538 2.577940 17 C 5.502029 3.708720 4.733287 12.225795 2.548383 18 C 1.377346 5.984843 7.748970 6.865692 4.442053 19 C 6.853258 5.239071 5.248137 14.226301 3.868046 20 C 6.837350 4.737829 5.279647 13.580012 3.844457 21 C 6.049378 2.198897 1.323978 12.262074 3.605417 22 C 2.314933 6.472790 7.941879 7.775210 4.817180 23 C 7.397790 5.390300 5.499141 14.499890 4.333218 24 C 2.453921 6.697907 8.592397 5.395663 5.551379 25 C 6.390934 1.323776 1.353400 11.713781 4.126992 26 C 3.744090 7.869188 9.650871 4.833086 6.837447 27 C 2.830056 6.511890 8.586886 4.834392 5.615311 28 C 4.878653 8.728026 10.575627 3.510944 7.937036 29 C 4.215341 7.521677 9.610520 3.512008 6.907449 30 C 5.072482 8.577218 10.561835 2.592093 7.972804 31 C 6.467294 9.708477 11.697490 1.163263 9.290403 32 H 3.329280 4.968003 6.101487 10.939751 2.143730 33 H 2.956702 2.732892 4.161228 9.451464 2.160266 34 H 4.061701 3.303249 3.920118 11.111805 2.194169 35 H 2.797757 5.289831 7.174566 9.319120 2.831703 36 H 4.064220 5.509607 6.985308 11.066966 2.767778 37 H 3.259646 6.386862 7.987359 10.143903 3.502204 38 H 3.785934 1.919979 4.054047 9.718791 1.934198 39 H 5.275932 3.553409 4.964691 11.525927 2.708999 40 H 7.584333 6.075596 5.804474 15.064486 4.730885 41 H 7.579725 5.313029 5.865503 13.991207 4.713961 42 H 6.402706 3.228132 2.152452 12.870218 4.015213 43 H 3.358863 7.332999 8.684137 7.746895 5.836768 44 H 7.093251 2.103200 2.150051 11.871278 4.960904 45 H 4.108006 8.274623 9.898249 5.633974 7.127668 46 H 2.448948 5.779085 7.937140 5.653882 4.836778 47 H 5.845274 9.672627 11.442596 3.493067 8.914846 48 H 4.844352 7.665703 9.815331 3.495149 7.235772 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585308 6.196899 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171915 6.704338 8.343385 6.610290 4.731304 27 C 5.221573 5.827143 7.066226 5.376329 4.121957 28 C 7.363543 7.832998 9.447708 7.685377 5.978774 29 C 6.584056 7.093868 8.336235 6.648787 5.507579 30 C 7.546183 8.008596 9.450230 7.707412 6.308817 31 C 8.920647 9.330621 10.749543 9.013528 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713421 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939328 6.406796 5.623076 43 H 4.948721 5.464040 7.198743 5.796342 3.499026 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359236 6.877054 8.609972 6.919105 4.862495 46 H 4.568265 5.232741 6.222561 4.613615 3.713691 47 H 8.303210 8.732954 10.430740 8.661376 6.875696 48 H 7.046907 7.528519 8.586671 6.976481 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309842 6.821779 4.537021 4.997876 22 C 6.661478 7.300766 1.373701 8.013821 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271657 9.174086 25 C 4.907325 4.345870 7.246305 5.580869 5.079931 26 C 9.131696 9.162855 2.511224 10.497466 10.528283 27 C 8.122990 7.588988 2.482009 9.424350 8.960043 28 C 10.328019 10.157964 3.780524 11.686258 11.536306 29 C 9.444122 8.757739 3.762024 10.728457 10.118444 30 C 10.474152 9.982422 4.273627 11.797283 11.356350 31 C 11.819740 11.200309 5.702438 13.128434 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788858 4.170149 5.118785 35 H 4.556736 3.846055 4.094837 5.575694 4.996022 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633543 4.297252 5.496372 5.577599 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802242 7.096309 4.396607 5.369694 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794192 4.896807 7.949800 6.364290 5.537627 45 H 9.253798 9.553511 2.745287 10.622312 10.893359 46 H 7.362268 6.631111 2.669138 8.618338 7.990169 47 H 11.258320 11.187201 4.656185 12.625493 12.564435 48 H 9.784776 8.841082 4.629541 11.014246 10.168378 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075056 8.853522 0.000000 24 C 7.810696 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632439 7.934566 0.000000 26 C 8.856230 3.028204 11.109422 1.403498 9.053969 27 C 7.969937 3.776495 9.769579 1.403040 7.738220 28 C 9.891182 4.411627 12.214526 2.425657 9.875088 29 C 9.103166 4.958789 11.004308 2.426309 8.679235 30 C 10.008122 5.219719 12.172681 2.803571 9.708983 31 C 11.232525 6.624901 13.443415 4.232401 10.783122 32 H 4.949729 4.212606 4.840850 5.688374 6.038141 33 H 3.200442 3.825925 6.132689 4.648769 3.870787 34 H 2.647582 4.610456 5.110172 6.051158 4.137415 35 H 6.406698 4.867429 5.732645 4.897981 6.524118 36 H 6.152938 5.780641 4.320491 6.397098 6.580597 37 H 7.008956 4.632465 5.935246 5.357780 7.592185 38 H 3.678260 5.671201 5.128457 5.624173 3.141222 39 H 4.690863 7.285080 3.373465 7.429857 4.283893 40 H 5.049440 8.513264 2.162547 9.985747 6.330020 41 H 5.781465 9.439143 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170803 8.200661 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471831 44 H 3.135867 8.483302 6.223466 8.496764 1.081442 45 H 9.012218 2.731841 11.352530 2.165179 9.437296 46 H 7.364707 4.040701 8.865453 2.146876 7.026074 47 H 10.744784 5.071702 13.204319 3.408799 10.789288 48 H 9.427132 5.900530 11.158086 3.409678 8.776032 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141428 8.077005 7.520683 8.393763 33 H 5.727737 4.960308 6.829724 6.198019 7.037632 34 H 7.077623 6.511667 8.297110 7.818528 8.630020 35 H 6.236107 4.686375 7.176652 5.873412 7.026256 36 H 7.691774 6.364624 8.751150 7.605331 8.718681 37 H 6.518141 5.549315 7.615861 6.801254 7.744486 38 H 6.947414 5.280491 7.802305 6.356158 7.549520 39 H 8.816786 7.033965 9.704059 8.110298 9.394678 40 H 11.152609 10.246983 12.390324 11.578511 12.591280 41 H 11.227041 9.502895 12.162332 10.583595 11.874609 42 H 9.177462 8.521225 10.292794 9.710345 10.540685 43 H 2.921149 4.322648 4.257229 5.323291 5.301073 44 H 9.614891 8.150025 10.323732 8.968936 10.031455 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354995 3.255476 0.000000 34 H 9.991116 2.608151 1.779345 0.000000 35 H 8.268167 3.059467 4.258616 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529435 1.776222 37 H 9.053867 2.475426 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460216 3.486850 39 H 10.543844 4.313185 4.529720 4.582422 3.541087 40 H 13.949175 4.494020 6.149578 4.651186 6.446163 41 H 13.019942 5.800372 6.602955 6.118749 5.556934 42 H 11.811271 4.913817 3.583905 2.548084 6.842506 43 H 6.635642 5.145358 4.667421 5.392692 5.923644 44 H 11.008171 6.969267 4.765359 5.189587 7.119086 45 H 4.581514 6.841632 5.918543 7.088632 6.704793 46 H 4.597874 5.574032 4.486554 6.014052 3.822973 47 H 2.675311 8.954795 7.711344 9.131648 8.198095 48 H 2.675983 8.049675 6.697096 8.348096 6.086790 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186385 4.509242 5.359047 4.690386 43 H 6.815657 5.592483 6.666627 8.346203 9.352677 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005285 6.736008 7.466477 9.319487 11.188402 46 H 5.530211 4.930903 4.381920 6.019734 9.493519 47 H 9.738522 8.532613 8.828238 10.760027 13.291491 48 H 7.848795 7.210222 6.450201 8.087622 11.922268 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663846 9.210629 2.258226 10.080920 0.000000 46 H 8.486119 7.980061 4.793837 7.413098 4.297530 47 H 13.212366 11.098787 4.705959 11.244801 2.453100 48 H 10.529137 10.123601 6.345227 8.946896 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684438424 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2456 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 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 0.000000554 -0.000002862 -0.000001975 2 9 0.000000418 -0.000002059 -0.000000342 3 9 -0.000000159 0.000001388 0.000000310 4 8 -0.000000277 0.000001355 0.000000571 5 7 0.000000208 -0.000000805 0.000002550 6 7 0.000000080 -0.000000246 -0.000001327 7 7 -0.000000267 0.000000503 0.000003500 8 7 -0.000000047 -0.000000791 0.000005007 9 7 -0.000000402 0.000002048 -0.000000551 10 6 0.000000082 0.000000123 0.000000176 11 6 0.000000130 -0.000000340 -0.000001464 12 6 0.000000190 -0.000001217 0.000001318 13 6 0.000000050 0.000000453 0.000000194 14 6 -0.000000105 0.000000984 -0.000002538 15 6 0.000000206 -0.000000979 -0.000001525 16 6 -0.000000010 -0.000000701 -0.000000032 17 6 -0.000000481 0.000001852 0.000000350 18 6 0.000000276 -0.000001123 -0.000001534 19 6 -0.000000015 -0.000000357 -0.000000171 20 6 -0.000000447 0.000002158 0.000000640 21 6 0.000000121 -0.000001648 0.000003847 22 6 0.000000531 -0.000002577 -0.000001869 23 6 -0.000000189 0.000001085 0.000000198 24 6 0.000000138 -0.000000468 -0.000001326 25 6 0.000000071 0.000000025 0.000004720 26 6 0.000000153 -0.000001318 -0.000001598 27 6 -0.000000205 0.000000992 -0.000000779 28 6 0.000000131 -0.000000719 -0.000001196 29 6 -0.000000478 0.000001682 -0.000000771 30 6 -0.000000216 0.000000828 -0.000000911 31 6 0.000000060 0.000001606 -0.000000893 32 1 0.000000236 -0.000001207 -0.000001815 33 1 0.000000187 -0.000001328 0.000001308 34 1 0.000000367 -0.000002240 0.000000956 35 1 -0.000000285 0.000001857 -0.000002217 36 1 -0.000000216 0.000001436 -0.000002527 37 1 -0.000000032 0.000000643 -0.000003688 38 1 -0.000000296 0.000001422 0.000001683 39 1 -0.000000492 0.000002698 0.000000755 40 1 0.000000249 -0.000001232 -0.000000308 41 1 -0.000000596 0.000003295 0.000000826 42 1 0.000000376 -0.000002681 0.000003416 43 1 0.000000680 -0.000003495 -0.000002031 44 1 -0.000000368 0.000001172 0.000005647 45 1 0.000000505 -0.000002436 -0.000001975 46 1 -0.000000259 0.000001663 -0.000000662 47 1 0.000000325 -0.000001286 -0.000001600 48 1 -0.000000482 0.000002849 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000049 Search for a local minimum. Step number 206 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 206 Trust test= 0.00D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.86810958D-12. 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=T Rises=F RFO-DIIS coefs: 0.16333 0.83667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 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0.00000 0.00565 D25 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D26 0.00714 0.00000 -0.00000 0.00000 -0.00000 0.00714 D27 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 -0.00000 0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 0.00000 0.00000 -0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 -0.00000 0.00000 1.25047 D32 -2.98444 0.00000 0.00000 -0.00000 0.00000 -2.98444 D33 -2.98909 0.00000 0.00000 -0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 -0.00000 0.00000 -0.81974 D35 1.22853 0.00000 0.00000 -0.00000 0.00000 1.22853 D36 1.17730 0.00000 0.00000 -0.00000 0.00000 1.17730 D37 -2.93653 -0.00000 0.00000 -0.00000 0.00000 -2.93653 D38 -0.88826 0.00000 0.00000 -0.00000 0.00000 -0.88826 D39 1.15919 -0.00000 -0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 -0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 -0.00000 -0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 -0.00000 0.00000 -0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 -0.00000 -0.00000 -0.00000 -0.00000 0.00114 D86 -3.13688 0.00000 0.00000 -0.00000 0.00000 -3.13688 D87 3.13933 -0.00000 -0.00000 0.00000 -0.00000 3.13933 D88 0.00131 0.00000 0.00000 -0.00000 0.00000 0.00131 D89 -3.05961 0.00000 0.00001 0.00000 0.00001 -3.05961 D90 0.08254 0.00000 0.00001 0.00000 0.00001 0.08254 D91 0.08551 0.00000 0.00001 0.00000 0.00001 0.08552 D92 -3.05552 0.00000 0.00001 0.00000 0.00001 -3.05551 D93 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.756205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717556 2.571026 2 9 0 -3.569021 -1.119705 1.742114 3 9 0 -7.011748 -1.113235 -1.426509 4 8 0 -0.871376 0.273071 -1.265551 5 7 0 -2.120329 2.042577 0.712825 6 7 0 1.547397 -1.021881 0.237511 7 7 0 -1.811951 2.737053 -0.404590 8 7 0 -3.473011 3.764847 0.721327 9 7 0 8.646054 0.961557 -1.665545 10 6 0 -1.558781 -0.215588 -0.141356 11 6 0 -0.888444 -1.567467 0.262989 12 6 0 -1.430075 0.804257 1.015053 13 6 0 -3.037044 -0.461437 -0.474263 14 6 0 -0.806241 -2.524833 -0.929132 15 6 0 0.476069 -1.387617 0.873737 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518174 -0.259366 -1.770197 18 6 0 2.649623 -0.972642 1.061984 19 6 0 -5.304879 -1.123489 0.181522 20 6 0 -4.850660 -0.472840 -2.110418 21 6 0 -3.111910 2.667140 1.367519 22 6 0 2.402366 -1.318571 2.368220 23 6 0 -5.723345 -0.901788 -1.122333 24 6 0 3.944635 -0.566128 0.496866 25 6 0 -2.653392 3.757820 -0.355644 26 6 0 5.123513 -0.588416 1.258153 27 6 0 4.012548 -0.142379 -0.838928 28 6 0 6.332655 -0.196537 0.708003 29 6 0 5.216852 0.251222 -1.400600 30 6 0 6.386794 0.227270 -0.628474 31 6 0 7.632066 0.631922 -1.200411 32 1 0 -1.531292 -2.011225 1.029332 33 1 0 -0.370851 1.027304 1.166617 34 1 0 -1.849756 0.411543 1.941050 35 1 0 -0.150372 -2.115426 -1.698770 36 1 0 -1.797039 -2.688988 -1.360421 37 1 0 -0.407151 -3.490117 -0.606797 38 1 0 -1.063172 1.229320 -1.327837 39 1 0 -2.812918 0.067733 -2.525794 40 1 0 -5.990691 -1.460196 0.949699 41 1 0 -5.210855 -0.312604 -3.120344 42 1 0 -3.526571 2.297221 2.294940 43 1 0 3.085492 -1.357006 3.204651 44 1 0 -2.666588 4.519260 -1.123466 45 1 0 5.103882 -0.920075 2.290987 46 1 0 3.102766 -0.125671 -1.428317 47 1 0 7.237908 -0.218646 1.305275 48 1 0 5.258034 0.578550 -2.434107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081993 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333960 8.719878 3.128348 4.803024 7 N 5.937859 4.750812 6.550338 2.774373 1.351300 8 N 7.162861 4.990999 6.397776 4.786302 2.189985 9 N 9.353282 12.851142 15.796477 9.550680 11.078820 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383440 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257455 9.977698 4.400757 5.653840 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965185 3.832684 6.107910 4.205308 1.342362 22 C 1.712523 6.007413 10.152225 5.143443 5.873024 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636237 11.137371 5.196570 6.605738 25 C 7.079823 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722192 12.439751 6.561245 7.726109 27 C 4.975675 8.068279 11.082550 4.920094 6.692844 28 C 6.079267 9.998240 13.545094 7.484218 8.744518 29 C 6.293516 9.431206 12.304514 6.089765 7.842815 30 C 6.767552 10.322416 13.489060 7.286220 8.801453 31 C 8.192397 11.712856 14.749169 8.511260 10.037910 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280473 3.894757 7.443636 2.595156 2.073012 34 H 3.418385 2.310880 6.349139 3.355398 2.059616 35 H 4.381664 4.951596 6.939524 2.532281 5.194759 36 H 4.783735 3.902344 5.447986 3.104778 5.175961 37 H 3.818122 4.597136 7.066980 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855949 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461618 6.134073 4.881018 2.132005 43 H 2.447238 6.817468 11.111315 6.188430 6.698279 44 H 8.013481 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692546 12.674604 7.055230 7.965998 46 H 4.905847 7.453353 10.162612 3.997411 6.047025 47 H 6.778648 10.853223 14.536699 8.521234 9.645762 48 H 7.116990 9.911699 12.426783 6.247280 8.153943 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612265 10.682335 12.665991 0.000000 10 C 3.231407 2.975143 4.500262 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578364 2.428357 3.609010 10.427786 1.547233 13 C 4.673095 3.425792 4.413726 11.829575 1.535099 14 C 3.026473 5.382755 7.028211 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928536 2.577940 17 C 5.502029 3.708720 4.733288 12.225794 2.548384 18 C 1.377346 5.984841 7.748968 6.865692 4.442052 19 C 6.853258 5.239070 5.248139 14.226300 3.868046 20 C 6.837350 4.737828 5.279649 13.580011 3.844457 21 C 6.049375 2.198897 1.323978 12.262064 3.605418 22 C 2.314933 6.472791 7.941879 7.775210 4.817180 23 C 7.397790 5.390299 5.499143 14.499889 4.333219 24 C 2.453921 6.697904 8.592392 5.395663 5.551378 25 C 6.390931 1.323776 1.353400 11.713771 4.126992 26 C 3.744090 7.869188 9.650870 4.833086 6.837447 27 C 2.830056 6.511880 8.586874 4.834392 5.615307 28 C 4.878652 8.728025 10.575624 3.510944 7.937036 29 C 4.215341 7.521666 9.610507 3.512008 6.907446 30 C 5.072482 8.577212 10.561826 2.592093 7.972802 31 C 6.467294 9.708469 11.697480 1.163263 9.290401 32 H 3.329280 4.968003 6.101487 10.939752 2.143730 33 H 2.956699 2.732893 4.161228 9.451457 2.160266 34 H 4.061698 3.303249 3.920119 11.111799 2.194169 35 H 2.797757 5.289830 7.174567 9.319123 2.831703 36 H 4.064220 5.509606 6.985309 11.066968 2.767778 37 H 3.259648 6.386862 7.987360 10.143908 3.502204 38 H 3.785933 1.919978 4.054047 9.718787 1.934198 39 H 5.275932 3.553408 4.964692 11.525927 2.708999 40 H 7.584332 6.075595 5.804475 15.064484 4.730885 41 H 7.579725 5.313029 5.865504 13.991207 4.713961 42 H 6.402703 3.228132 2.152452 12.870208 4.015214 43 H 3.358863 7.333000 8.684137 7.746895 5.836769 44 H 7.093248 2.103200 2.150051 11.871268 4.960903 45 H 4.108006 8.274628 9.898253 5.633974 7.127670 46 H 2.448948 5.779070 7.937124 5.653883 4.836773 47 H 5.845274 9.672629 11.442595 3.493067 8.914847 48 H 4.844352 7.665687 9.815314 3.495149 7.235767 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450113 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171914 6.704338 8.343385 6.610289 4.731304 27 C 5.221573 5.827136 7.066224 5.376333 4.121957 28 C 7.363543 7.832997 9.447707 7.685377 5.978774 29 C 6.584056 7.093861 8.336232 6.648791 5.507579 30 C 7.546183 8.008591 9.450228 7.707414 6.308817 31 C 8.920648 9.330615 10.749541 9.013531 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783998 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149369 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101407 2.874430 3.939330 6.406797 5.623075 43 H 4.948721 5.464041 7.198743 5.796342 3.499026 44 H 6.490940 4.461331 5.036472 7.288203 6.982572 45 H 6.359235 6.877057 8.609972 6.919102 4.862494 46 H 4.568265 5.232730 6.222557 4.613622 3.713691 47 H 8.303209 8.732954 10.430740 8.661375 6.875696 48 H 7.046907 7.528508 8.586668 6.976487 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309843 6.821777 4.537023 4.997878 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920401 7.805588 1.470261 9.271656 9.174086 25 C 4.907326 4.345870 7.246304 5.580870 5.079931 26 C 9.131695 9.162856 2.511224 10.497466 10.528284 27 C 8.122988 7.588987 2.482009 9.424348 8.960042 28 C 10.328018 10.157965 3.780524 11.686257 11.536307 29 C 9.444120 8.757738 3.762024 10.728455 10.118443 30 C 10.474150 9.982421 4.273627 11.797282 11.356350 31 C 11.819738 11.200308 5.702438 13.128433 12.564516 32 H 2.737829 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749615 34 H 2.893106 4.123966 4.788856 4.170148 5.118785 35 H 4.556737 3.846056 4.094837 5.575695 4.996023 36 H 3.357627 3.005542 5.346653 4.139241 3.846870 37 H 4.534872 4.633543 4.297253 5.496373 5.577599 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096307 4.396609 5.369696 43 H 7.580029 8.340403 2.220076 8.921444 9.592404 44 H 5.794192 4.896807 7.949798 6.364290 5.537627 45 H 9.253799 9.553512 2.745286 10.622312 10.893360 46 H 7.362265 6.631108 2.669138 8.618336 7.990167 47 H 11.258320 11.187202 4.656185 12.625493 12.564436 48 H 9.784773 8.841080 4.629541 11.014244 10.168377 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810691 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934562 0.000000 26 C 8.856230 3.028204 11.109422 1.403498 9.053969 27 C 7.969926 3.776495 9.769578 1.403040 7.738209 28 C 9.891179 4.411627 12.214526 2.425657 9.875086 29 C 9.103154 4.958789 11.004307 2.426309 8.679222 30 C 10.008114 5.219719 12.172681 2.803571 9.708975 31 C 11.232516 6.624901 13.443414 4.232401 10.783113 32 H 4.949730 4.212606 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132689 4.648765 3.870787 34 H 2.647582 4.610456 5.110172 6.051155 4.137415 35 H 6.406698 4.867428 5.732646 4.897982 6.524118 36 H 6.152939 5.780641 4.320492 6.397099 6.580596 37 H 7.008957 4.632464 5.935246 5.357782 7.592185 38 H 3.678261 5.671202 5.128457 5.624172 3.141221 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049441 8.513264 2.162547 9.985746 6.330021 41 H 5.781467 9.439144 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170806 8.200657 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483303 6.223466 8.496760 1.081442 45 H 9.012222 2.731841 11.352530 2.165179 9.437301 46 H 7.364692 4.040700 8.865451 2.146876 7.026057 47 H 10.744783 5.071702 13.204320 3.408799 10.789289 48 H 9.427116 5.900529 11.158084 3.409678 8.776014 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141428 8.077005 7.520683 8.393764 33 H 5.727737 4.960298 6.829722 6.198010 7.037626 34 H 7.077623 6.511660 8.297109 7.818521 8.630016 35 H 6.236106 4.686379 7.176652 5.873416 7.026258 36 H 7.691774 6.364627 8.751150 7.605335 8.718683 37 H 6.518141 5.549322 7.615862 6.801261 7.744490 38 H 6.947415 5.280485 7.802305 6.356152 7.549517 39 H 8.816787 7.033964 9.704060 8.110297 9.394678 40 H 11.152608 10.246981 12.390323 11.578509 12.591279 41 H 11.227042 9.502895 12.162333 10.583595 11.874610 42 H 9.177461 8.521215 10.292791 9.710333 10.540677 43 H 2.921149 4.322647 4.257229 5.323291 5.301072 44 H 9.614892 8.150013 10.323730 8.968923 10.031447 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255476 0.000000 34 H 9.991111 2.608152 1.779345 0.000000 35 H 8.268170 3.059467 4.258615 4.745711 0.000000 36 H 9.998104 2.498180 4.714950 4.529435 1.776222 37 H 9.053872 2.475426 4.853185 4.878072 1.774293 38 H 8.716668 4.034416 2.596617 3.460217 3.486850 39 H 10.543844 4.313184 4.529720 4.582422 3.541088 40 H 13.949174 4.494020 6.149577 4.651185 6.446165 41 H 13.019943 5.800371 6.602955 6.118749 5.556935 42 H 11.811261 4.913819 3.583905 2.548084 6.842507 43 H 6.635642 5.145358 4.667422 5.392692 5.923644 44 H 11.008161 6.969267 4.765359 5.189587 7.119086 45 H 4.581514 6.841631 5.918547 7.088635 6.704790 46 H 4.597875 5.574033 4.486540 6.014042 3.822980 47 H 2.675311 8.954795 7.711345 9.131647 8.198094 48 H 2.675983 8.049676 6.697084 8.348087 6.086796 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516489 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186386 4.509242 5.359048 4.690388 43 H 6.815656 5.592482 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005282 6.736004 7.466481 9.319488 11.188402 46 H 5.530217 4.930914 4.381910 6.019732 9.493517 47 H 9.738521 8.532612 8.828240 10.760028 13.291490 48 H 7.848800 7.210231 6.450192 8.087620 11.922266 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814441 4.166837 9.292445 0.000000 45 H 11.663847 9.210632 2.258227 10.080926 0.000000 46 H 8.486118 7.980047 4.793837 7.413081 4.297530 47 H 13.212367 11.098785 4.705959 11.244802 2.453100 48 H 10.529136 10.123586 6.345226 8.946877 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685185900 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2133 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2717 1526. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 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 0.000000573 -0.000002853 -0.000001951 2 9 0.000000366 -0.000002043 -0.000000471 3 9 -0.000000311 0.000001362 0.000000259 4 8 -0.000000247 0.000001352 0.000000581 5 7 0.000000013 -0.000000927 0.000002959 6 7 0.000000078 -0.000000249 -0.000001360 7 7 -0.000000068 0.000000323 0.000003465 8 7 0.000000115 -0.000001018 0.000004975 9 7 -0.000000343 0.000002056 -0.000000584 10 6 -0.000000080 0.000000070 0.000000175 11 6 0.000000071 -0.000000334 -0.000001463 12 6 0.000000196 -0.000001196 0.000001266 13 6 -0.000000153 0.000000403 0.000000209 14 6 -0.000000126 0.000000987 -0.000002536 15 6 0.000000219 -0.000000979 -0.000001537 16 6 0.000000191 -0.000000628 -0.000000141 17 6 -0.000000279 0.000001840 0.000000609 18 6 0.000000219 -0.000001140 -0.000001507 19 6 0.000000112 -0.000000369 -0.000000034 20 6 -0.000000391 0.000002203 0.000000506 21 6 0.000000231 -0.000001560 0.000003584 22 6 0.000000508 -0.000002585 -0.000001834 23 6 -0.000000205 0.000001059 0.000000286 24 6 0.000000114 -0.000000472 -0.000001318 25 6 -0.000000317 0.000000446 0.000004845 26 6 0.000000333 -0.000001275 -0.000001576 27 6 -0.000000154 0.000001032 -0.000000913 28 6 0.000000158 -0.000000615 -0.000001483 29 6 -0.000000204 0.000001674 -0.000000634 30 6 -0.000000097 0.000000847 -0.000000935 31 6 -0.000000381 0.000001473 -0.000000685 32 1 0.000000275 -0.000001200 -0.000001832 33 1 0.000000215 -0.000001318 0.000001315 34 1 0.000000390 -0.000002211 0.000000909 35 1 -0.000000282 0.000001854 -0.000002220 36 1 -0.000000191 0.000001438 -0.000002517 37 1 -0.000000024 0.000000635 -0.000003692 38 1 -0.000000295 0.000001428 0.000001665 39 1 -0.000000517 0.000002702 0.000000734 40 1 0.000000224 -0.000001239 -0.000000316 41 1 -0.000000631 0.000003299 0.000000784 42 1 0.000000427 -0.000002658 0.000003317 43 1 0.000000686 -0.000003494 -0.000002026 44 1 -0.000000330 0.000001141 0.000005639 45 1 0.000000479 -0.000002432 -0.000001942 46 1 -0.000000294 0.000001642 -0.000000666 47 1 0.000000247 -0.000001283 -0.000001604 48 1 -0.000000518 0.000002809 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000022 Search for a local minimum. Step number 207 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 207 DE= -3.37D-11 DEPred=-3.76D-12 R= 8.96D+00 Trust test= 8.96D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.83176182D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 -0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10625 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 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3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.820818D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717543 2.571030 2 9 0 -3.569022 -1.119706 1.742113 3 9 0 -7.011745 -1.113242 -1.426515 4 8 0 -0.871376 0.273075 -1.265548 5 7 0 -2.120335 2.042578 0.712827 6 7 0 1.547398 -1.021879 0.237512 7 7 0 -1.811956 2.737056 -0.404587 8 7 0 -3.473021 3.764844 0.721326 9 7 0 8.646058 0.961543 -1.665550 10 6 0 -1.558782 -0.215585 -0.141354 11 6 0 -0.888443 -1.567463 0.262991 12 6 0 -1.430078 0.804259 1.015056 13 6 0 -3.037043 -0.461437 -0.474263 14 6 0 -0.806239 -2.524830 -0.929129 15 6 0 0.476070 -1.387612 0.873740 16 6 0 -3.968786 -0.897421 0.469182 17 6 0 -3.518172 -0.259366 -1.770198 18 6 0 2.649625 -0.972638 1.061985 19 6 0 -5.304878 -1.123494 0.181518 20 6 0 -4.850657 -0.472843 -2.110421 21 6 0 -3.111920 2.667138 1.367518 22 6 0 2.402367 -1.318560 2.368223 23 6 0 -5.723343 -0.901793 -1.122337 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653400 3.757820 -0.355643 26 6 0 5.123517 -0.588427 1.258149 27 6 0 4.012549 -0.142372 -0.838926 28 6 0 6.332660 -0.196551 0.707998 29 6 0 5.216853 0.251226 -1.400600 30 6 0 6.386797 0.227263 -0.628477 31 6 0 7.632070 0.631911 -1.200416 32 1 0 -1.531290 -2.011222 1.029335 33 1 0 -0.370856 1.027308 1.166621 34 1 0 -1.849760 0.411544 1.941052 35 1 0 -0.150371 -2.115422 -1.698767 36 1 0 -1.797037 -2.688987 -1.360417 37 1 0 -0.407146 -3.490113 -0.606794 38 1 0 -1.063173 1.229323 -1.327834 39 1 0 -2.812915 0.067735 -2.525794 40 1 0 -5.990690 -1.460202 0.949694 41 1 0 -5.210851 -0.312606 -3.120347 42 1 0 -3.526582 2.297217 2.294938 43 1 0 3.085493 -1.356991 3.204654 44 1 0 -2.666596 4.519261 -1.123464 45 1 0 5.103887 -0.920093 2.290980 46 1 0 3.102765 -0.125655 -1.428312 47 1 0 7.237914 -0.218669 1.305266 48 1 0 5.258033 0.578560 -2.434104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719878 3.128348 4.803029 7 N 5.937854 4.750812 6.550338 2.774373 1.351300 8 N 7.162857 4.990997 6.397773 4.786301 2.189984 9 N 9.353282 12.851146 15.796477 9.550683 11.078833 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024903 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653844 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965181 3.832683 6.107908 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143440 5.873024 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196570 6.605746 25 C 7.079818 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722197 12.439752 6.561248 7.726122 27 C 4.975675 8.068281 11.082549 4.920093 6.692847 28 C 6.079267 9.998245 13.545095 7.484220 8.744532 29 C 6.293516 9.431208 12.304513 6.089765 7.842821 30 C 6.767552 10.322420 13.489060 7.286222 8.801464 31 C 8.192397 11.712860 14.749169 8.511263 10.037922 32 H 2.768475 2.335638 6.072311 3.304540 4.108583 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418382 2.310880 6.349139 3.355398 2.059616 35 H 4.381666 4.951594 6.939520 2.532281 5.194759 36 H 4.783737 3.902341 5.447983 3.104781 5.175962 37 H 3.818126 4.597135 7.066978 3.848513 5.940294 38 H 5.212528 4.606712 6.393971 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323782 3.855949 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461616 6.134069 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188427 6.698277 44 H 8.013476 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692552 12.674605 7.055233 7.966014 46 H 4.905847 7.453353 10.162610 3.997408 6.047023 47 H 6.778647 10.853229 14.536701 8.521237 9.645779 48 H 7.116990 9.911700 12.426781 6.247279 8.153947 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612265 10.682347 12.666009 0.000000 10 C 3.231409 2.975144 4.500261 10.384968 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578369 2.428357 3.609010 10.427796 1.547233 13 C 4.673096 3.425792 4.413724 11.829577 1.535099 14 C 3.026471 5.382756 7.028210 10.101636 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928539 2.577940 17 C 5.502029 3.708721 4.733286 12.225795 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226302 3.868046 20 C 6.837349 4.737829 5.279646 13.580011 3.844457 21 C 6.049381 2.198897 1.323978 12.262080 3.605417 22 C 2.314933 6.472789 7.941879 7.775209 4.817180 23 C 7.397790 5.390300 5.499140 14.499890 4.333218 24 C 2.453921 6.697910 8.592401 5.395663 5.551380 25 C 6.390936 1.323776 1.353400 11.713786 4.126992 26 C 3.744090 7.869200 9.650887 4.833086 6.837451 27 C 2.830056 6.511882 8.586878 4.834392 5.615308 28 C 4.878652 8.728038 10.575642 3.510944 7.937040 29 C 4.215341 7.521671 9.610514 3.512008 6.907447 30 C 5.072482 8.577222 10.561840 2.592093 7.972805 31 C 6.467294 9.708481 11.697496 1.163263 9.290404 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956706 2.732892 4.161228 9.451468 2.160266 34 H 4.061704 3.303249 3.920118 11.111808 2.194169 35 H 2.797756 5.289831 7.174566 9.319120 2.831702 36 H 4.064219 5.509608 6.985307 11.066965 2.767778 37 H 3.259644 6.386863 7.987359 10.143901 3.502204 38 H 3.785935 1.919979 4.054046 9.718792 1.934199 39 H 5.275932 3.553409 4.964690 11.525927 2.708999 40 H 7.584333 6.075596 5.804473 15.064487 4.730885 41 H 7.579724 5.313029 5.865501 13.991206 4.713961 42 H 6.402709 3.228132 2.152452 12.870224 4.015213 43 H 3.358863 7.332997 8.684136 7.746894 5.836768 44 H 7.093253 2.103200 2.150051 11.871283 4.960903 45 H 4.108005 8.274642 9.898273 5.633974 7.127674 46 H 2.448949 5.779066 7.937121 5.653882 4.836772 47 H 5.845273 9.672645 11.442618 3.493067 8.914852 48 H 4.844353 7.665689 9.815318 3.495149 7.235768 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570822 7.049675 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704348 8.343388 6.610284 4.731304 27 C 5.221574 5.827139 7.066224 5.376333 4.121957 28 C 7.363542 7.833008 9.447710 7.685372 5.978774 29 C 6.584057 7.093866 8.336233 6.648790 5.507579 30 C 7.546183 8.008600 9.450230 7.707411 6.308817 31 C 8.920647 9.330624 10.749543 9.013527 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467613 41 H 5.630706 5.713421 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359234 6.877069 8.609976 6.919095 4.862493 46 H 4.568267 5.232729 6.222556 4.613625 3.713692 47 H 8.303208 8.732967 10.430744 8.661369 6.875695 48 H 7.046908 7.528511 8.586668 6.976488 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309841 6.821782 4.537020 4.997875 22 C 6.661479 7.300766 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174086 25 C 4.907325 4.345869 7.246308 5.580869 5.079930 26 C 9.131699 9.162857 2.511223 10.497469 10.528285 27 C 8.122989 7.588985 2.482009 9.424348 8.960040 28 C 10.328022 10.157966 3.780524 11.686260 11.536307 29 C 9.444121 8.757737 3.762024 10.728456 10.118442 30 C 10.474153 9.982422 4.273626 11.797284 11.356350 31 C 11.819740 11.200308 5.702438 13.128435 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821087 33 H 4.139578 4.492886 3.624091 5.471832 5.749615 34 H 2.893106 4.123966 4.788860 4.170149 5.118785 35 H 4.556734 3.846054 4.094837 5.575692 4.996020 36 H 3.357624 3.005543 5.346652 4.139237 3.846869 37 H 4.534871 4.633543 4.297250 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802240 7.096313 4.396605 5.369692 43 H 7.580031 8.340402 2.220076 8.921446 9.592404 44 H 5.794192 4.896807 7.949802 6.364290 5.537626 45 H 9.253803 9.553514 2.745286 10.622316 10.893361 46 H 7.362264 6.631106 2.669138 8.618334 7.990164 47 H 11.258325 11.187203 4.656185 12.625496 12.564437 48 H 9.784773 8.841078 4.629541 11.014244 10.168375 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810700 2.539041 9.808381 0.000000 25 C 2.090242 7.664845 5.632438 7.934569 0.000000 26 C 8.856246 3.028204 11.109424 1.403498 9.053984 27 C 7.969930 3.776494 9.769577 1.403040 7.738212 28 C 9.891196 4.411627 12.214528 2.425657 9.875102 29 C 9.103162 4.958788 11.004307 2.426309 8.679229 30 C 10.008127 5.219719 12.172681 2.803571 9.708987 31 C 11.232531 6.624901 13.443415 4.232401 10.783127 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825926 6.132689 4.648773 3.870787 34 H 2.647582 4.610457 5.110172 6.051162 4.137415 35 H 6.406697 4.867429 5.732642 4.897980 6.524118 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632465 5.935245 5.357777 7.592185 38 H 3.678260 5.671199 5.128457 5.624174 3.141222 39 H 4.690862 7.285079 3.373465 7.429856 4.283892 40 H 5.049439 8.513266 2.162547 9.985748 6.330021 41 H 5.781464 9.439143 2.145188 9.847409 5.545495 42 H 1.081154 6.944901 5.170802 8.200667 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471829 44 H 3.135867 8.483302 6.223466 8.496767 1.081442 45 H 9.012241 2.731841 11.352532 2.165179 9.437319 46 H 7.364690 4.040700 8.865449 2.146876 7.026054 47 H 10.744804 5.071702 13.204322 3.408799 10.789309 48 H 9.427121 5.900529 11.158083 3.409678 8.776017 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393763 33 H 5.727749 4.960303 6.829735 6.198016 7.037636 34 H 7.077634 6.511664 8.297120 7.818526 8.630024 35 H 6.236102 4.686380 7.176648 5.873416 7.026256 36 H 7.691769 6.364628 8.751145 7.605335 8.718681 37 H 6.518131 5.549321 7.615853 6.801258 7.744484 38 H 6.947421 5.280485 7.802311 6.356153 7.549522 39 H 8.816787 7.033962 9.704060 8.110296 9.394678 40 H 11.152612 10.246981 12.390326 11.578509 12.591281 41 H 11.227042 9.502892 12.162332 10.583593 11.874608 42 H 9.177478 8.521220 10.292809 9.710341 10.540691 43 H 2.921150 4.322646 4.257229 5.323290 5.301072 44 H 9.614906 8.150016 10.323746 8.968929 10.031460 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355000 3.255476 0.000000 34 H 9.991120 2.608151 1.779345 0.000000 35 H 8.268167 3.059467 4.258617 4.745711 0.000000 36 H 9.998101 2.498179 4.714951 4.529434 1.776222 37 H 9.053865 2.475426 4.853186 4.878072 1.774293 38 H 8.716672 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313185 4.529720 4.582422 3.541086 40 H 13.949176 4.494020 6.149577 4.651186 6.446161 41 H 13.019941 5.800373 6.602955 6.118749 5.556932 42 H 11.811277 4.913817 3.583905 2.548084 6.842505 43 H 6.635641 5.145359 4.667420 5.392692 5.923645 44 H 11.008176 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841629 5.918561 7.088647 6.704784 46 H 4.597874 5.574034 4.486540 6.014042 3.822985 47 H 2.675311 8.954794 7.711359 9.131660 8.198088 48 H 2.675983 8.049677 6.697088 8.348091 6.086797 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.943001 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359045 4.690384 43 H 6.815657 5.592484 6.666625 8.346202 9.352679 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005276 6.735992 7.466487 9.319489 11.188406 46 H 5.530220 4.930917 4.381905 6.019729 9.493516 47 H 9.738515 8.532601 8.828247 10.760029 13.291494 48 H 7.848802 7.210231 6.450192 8.087618 11.922266 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814440 4.166836 9.292441 0.000000 45 H 11.663847 9.210652 2.258228 10.080943 0.000000 46 H 8.486114 7.980047 4.793836 7.413076 4.297529 47 H 13.212367 11.098807 4.705959 11.244823 2.453100 48 H 10.529133 10.123591 6.345225 8.946879 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684325200 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 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 0.000000565 -0.000002845 -0.000001988 2 9 0.000000371 -0.000002049 -0.000000440 3 9 -0.000000274 0.000001370 0.000000275 4 8 -0.000000244 0.000001336 0.000000553 5 7 -0.000000007 -0.000000924 0.000002938 6 7 0.000000114 -0.000000202 -0.000001384 7 7 -0.000000057 0.000000328 0.000003425 8 7 0.000000102 -0.000001002 0.000004983 9 7 -0.000000354 0.000002060 -0.000000577 10 6 -0.000000059 0.000000072 0.000000201 11 6 0.000000062 -0.000000320 -0.000001462 12 6 0.000000195 -0.000001177 0.000001279 13 6 -0.000000128 0.000000412 0.000000159 14 6 -0.000000111 0.000000974 -0.000002550 15 6 0.000000187 -0.000001029 -0.000001473 16 6 0.000000129 -0.000000637 -0.000000120 17 6 -0.000000284 0.000001837 0.000000599 18 6 0.000000218 -0.000001146 -0.000001500 19 6 0.000000129 -0.000000367 -0.000000021 20 6 -0.000000410 0.000002197 0.000000520 21 6 0.000000244 -0.000001563 0.000003621 22 6 0.000000516 -0.000002601 -0.000001835 23 6 -0.000000219 0.000001067 0.000000252 24 6 0.000000121 -0.000000467 -0.000001320 25 6 -0.000000304 0.000000423 0.000004857 26 6 0.000000307 -0.000001286 -0.000001564 27 6 -0.000000160 0.000001029 -0.000000921 28 6 0.000000150 -0.000000632 -0.000001407 29 6 -0.000000264 0.000001664 -0.000000658 30 6 -0.000000126 0.000000856 -0.000000945 31 6 -0.000000289 0.000001493 -0.000000730 32 1 0.000000280 -0.000001195 -0.000001829 33 1 0.000000208 -0.000001329 0.000001310 34 1 0.000000396 -0.000002216 0.000000909 35 1 -0.000000282 0.000001856 -0.000002218 36 1 -0.000000191 0.000001441 -0.000002518 37 1 -0.000000030 0.000000639 -0.000003687 38 1 -0.000000307 0.000001429 0.000001679 39 1 -0.000000513 0.000002702 0.000000729 40 1 0.000000217 -0.000001236 -0.000000323 41 1 -0.000000629 0.000003298 0.000000786 42 1 0.000000423 -0.000002654 0.000003331 43 1 0.000000687 -0.000003496 -0.000002032 44 1 -0.000000327 0.000001142 0.000005629 45 1 0.000000481 -0.000002424 -0.000001947 46 1 -0.000000283 0.000001634 -0.000000663 47 1 0.000000264 -0.000001273 -0.000001595 48 1 -0.000000513 0.000002812 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000018 Search for a local minimum. Step number 208 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 208 Trust test= 0.00D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.02950694D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 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0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00667 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00414 D4 3.13423 -0.00000 0.00000 0.00001 0.00001 3.13423 D5 -2.80053 0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11272 0.00000 0.00000 0.00000 0.00000 3.11273 D9 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98393 0.00000 0.00000 0.00000 0.00000 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1.13126 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 -0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 0.00000 0.00000 -2.00894 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07145 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02029 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11788 D61 1.06248 0.00000 0.00000 0.00000 0.00000 1.06249 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02614 D63 1.93419 -0.00000 0.00000 0.00001 0.00001 1.93420 D64 -1.23864 0.00000 0.00000 0.00001 0.00001 -1.23863 D65 -2.16756 -0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94279 0.00000 0.00000 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D85 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13688 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D89 -3.05960 -0.00000 0.00000 -0.00005 -0.00005 -3.05965 D90 0.08256 -0.00000 0.00000 -0.00005 -0.00005 0.08251 D91 0.08553 -0.00000 0.00000 -0.00005 -0.00005 0.08548 D92 -3.05550 -0.00000 0.00000 -0.00005 -0.00005 -3.05555 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01056 0.00000 0.00000 -0.00001 -0.00001 0.01055 D103 0.00372 0.00000 0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 -0.00000 0.00000 -0.00001 -0.00001 -3.13160 D105 3.13809 -0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00296 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00512 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.748901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717578 2.571015 2 9 0 -3.569017 -1.119704 1.742115 3 9 0 -7.011754 -1.113222 -1.426498 4 8 0 -0.871378 0.273068 -1.265558 5 7 0 -2.120321 2.042574 0.712827 6 7 0 1.547395 -1.021882 0.237507 7 7 0 -1.811947 2.737051 -0.404589 8 7 0 -3.472998 3.764847 0.721337 9 7 0 8.646052 0.961570 -1.665535 10 6 0 -1.558781 -0.215591 -0.141361 11 6 0 -0.888446 -1.567472 0.262980 12 6 0 -1.430068 0.804252 1.015049 13 6 0 -3.037045 -0.461436 -0.474264 14 6 0 -0.806244 -2.524835 -0.929144 15 6 0 0.476067 -1.387626 0.873730 16 6 0 -3.968786 -0.897416 0.469185 17 6 0 -3.518178 -0.259363 -1.770196 18 6 0 2.649621 -0.972649 1.061981 19 6 0 -5.304880 -1.123483 0.181528 20 6 0 -4.850666 -0.472833 -2.110413 21 6 0 -3.111896 2.667140 1.367526 22 6 0 2.402363 -1.318589 2.368214 23 6 0 -5.723350 -0.901779 -1.122326 24 6 0 3.944633 -0.566129 0.496866 25 6 0 -2.653385 3.757820 -0.355638 26 6 0 5.123504 -0.588379 1.258166 27 6 0 4.012553 -0.142411 -0.838938 28 6 0 6.332645 -0.196497 0.708018 29 6 0 5.216857 0.251193 -1.400607 30 6 0 6.386792 0.227277 -0.628469 31 6 0 7.632064 0.631932 -1.200404 32 1 0 -1.531294 -2.011231 1.029322 33 1 0 -0.370843 1.027296 1.166609 34 1 0 -1.849746 0.411537 1.941048 35 1 0 -0.150372 -2.115428 -1.698779 36 1 0 -1.797041 -2.688985 -1.360434 37 1 0 -0.407157 -3.490121 -0.606811 38 1 0 -1.063174 1.229317 -1.327842 39 1 0 -2.812924 0.067735 -2.525795 40 1 0 -5.990691 -1.460188 0.949706 41 1 0 -5.210864 -0.312595 -3.120337 42 1 0 -3.526553 2.297220 2.294949 43 1 0 3.085490 -1.357034 3.204644 44 1 0 -2.666583 4.519261 -1.123459 45 1 0 5.103867 -0.920008 2.291009 46 1 0 3.102777 -0.125731 -1.428336 47 1 0 7.237892 -0.218576 1.305300 48 1 0 5.258044 0.578496 -2.434122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437671 0.000000 3 F 8.751016 4.678951 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201764 2.933431 0.000000 6 N 2.562442 5.333956 8.719879 3.128349 4.803016 7 N 5.937865 4.750810 6.550335 2.774373 1.351300 8 N 7.162864 4.990997 6.397777 4.786303 2.189985 9 N 9.353283 12.851135 15.796480 9.550680 11.078807 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834074 3.094155 6.368326 2.392552 3.840873 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419867 2.918842 14 C 3.914421 4.091812 6.383445 2.818808 5.028329 15 C 1.750525 4.145911 7.837972 3.024908 4.305043 16 C 5.229844 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257449 9.977698 4.400759 5.653833 19 C 6.535782 2.334237 2.345053 4.868300 4.521903 20 C 7.404423 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832683 6.107912 4.205310 1.342362 22 C 1.712523 6.007407 10.152222 5.143447 5.873023 23 C 7.496819 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636231 11.137372 5.196572 6.605727 25 C 7.079828 5.387874 6.623381 4.018333 2.089938 26 C 4.704442 8.722180 12.439749 6.561241 7.726079 27 C 4.975675 8.068280 11.082556 4.920103 6.692853 28 C 6.079268 9.998229 13.545092 7.484213 8.744489 29 C 6.293517 9.431205 12.304520 6.089772 7.842820 30 C 6.767553 10.322410 13.489063 7.286221 8.801440 31 C 8.192398 11.712850 14.749172 8.511261 10.037896 32 H 2.768473 2.335639 6.072307 3.304540 4.108584 33 H 3.280480 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951601 6.939533 2.532280 5.194759 36 H 4.783733 3.902352 5.447992 3.104773 5.175962 37 H 3.818118 4.597139 7.066982 3.848512 5.940294 38 H 5.212539 4.606711 6.393968 0.977280 2.437884 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937089 2.570670 2.609464 5.841141 5.225439 41 H 8.360010 5.195241 2.598711 4.755455 5.458153 42 H 5.871820 3.461619 6.134077 4.881020 2.132005 43 H 2.447237 6.817461 11.111312 6.188436 6.698280 44 H 8.013488 6.389353 7.120197 4.612278 3.131186 45 H 4.435790 8.692530 12.674599 7.055222 7.965955 46 H 4.905848 7.453359 10.162621 3.997430 6.047055 47 H 6.778648 10.853208 14.536696 8.521226 9.645723 48 H 7.116991 9.911702 12.426792 6.247291 8.153961 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953504 2.254588 0.000000 9 N 7.612265 10.682324 12.665974 0.000000 10 C 3.231405 2.975143 4.500263 10.384961 0.000000 11 C 2.496325 4.452799 5.943368 10.050963 1.562185 12 C 3.578355 2.428357 3.609010 10.427774 1.547233 13 C 4.673094 3.425791 4.413728 11.829574 1.535099 14 C 3.026476 5.382754 7.028213 10.101643 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522446 4.315644 4.695326 12.928533 2.577940 17 C 5.502031 3.708720 4.733291 12.225797 2.548383 18 C 1.377346 5.984838 7.748959 6.865692 4.442051 19 C 6.853256 5.239068 5.248138 14.226299 3.868046 20 C 6.837352 4.737827 5.279652 13.580016 3.844457 21 C 6.049366 2.198897 1.323978 12.262046 3.605418 22 C 2.314933 6.472794 7.941876 7.775210 4.817181 23 C 7.397790 5.390297 5.499144 14.499891 4.333218 24 C 2.453921 6.697898 8.592380 5.395663 5.551376 25 C 6.390926 1.323776 1.353399 11.713758 4.126992 26 C 3.744092 7.869162 9.650834 4.833085 6.837439 27 C 2.830054 6.511894 8.586886 4.834392 5.615312 28 C 4.878653 8.728000 10.575588 3.510943 7.937028 29 C 4.215340 7.521677 9.610514 3.512008 6.907449 30 C 5.072482 8.577203 10.561810 2.592093 7.972799 31 C 6.467293 9.708459 11.697463 1.163263 9.290398 32 H 3.329280 4.968003 6.101488 10.939752 2.143730 33 H 2.956688 2.732893 4.161228 9.451442 2.160266 34 H 4.061688 3.303249 3.920119 11.111784 2.194168 35 H 2.797760 5.289831 7.174569 9.319125 2.831704 36 H 4.064223 5.509604 6.985310 11.066970 2.767777 37 H 3.259655 6.386862 7.987361 10.143916 3.502204 38 H 3.785933 1.919979 4.054048 9.718785 1.934198 39 H 5.275935 3.553409 4.964696 11.525932 2.708999 40 H 7.584331 6.075593 5.804474 15.064482 4.730885 41 H 7.579728 5.313028 5.865508 13.991214 4.713961 42 H 6.402692 3.228131 2.152452 12.870187 4.015215 43 H 3.358863 7.333006 8.684137 7.746897 5.836771 44 H 7.093244 2.103200 2.150051 11.871256 4.960904 45 H 4.108009 8.274589 9.898199 5.633973 7.127658 46 H 2.448945 5.779108 7.937160 5.653882 4.836786 47 H 5.845275 9.672592 11.442545 3.493067 8.914836 48 H 4.844350 7.665712 9.815338 3.495149 7.235774 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072622 0.000000 15 C 1.505741 2.908204 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821713 4.490064 17 C 3.572176 3.639928 1.397055 3.632399 4.921110 18 C 3.675614 4.450106 5.912661 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840982 5.828230 20 C 4.746622 4.806242 2.442609 4.686519 6.173820 21 C 4.908736 2.534391 3.631223 6.127588 5.436768 22 C 3.914509 4.585307 6.196899 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181656 6.530931 24 C 4.941259 5.570805 7.049673 5.332998 3.584388 25 C 5.644150 3.478340 4.238324 6.573629 6.146579 26 C 6.171917 6.704314 8.343379 6.610302 4.731306 27 C 5.221572 5.827140 7.066229 5.376326 4.121956 28 C 7.363544 7.832974 9.447702 7.685388 5.978775 29 C 6.584055 7.093862 8.336237 6.648786 5.507579 30 C 7.546184 8.008580 9.450228 7.707418 6.308818 31 C 8.920647 9.330603 10.749540 9.013534 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107745 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767035 1.089875 2.829398 4.236647 3.128188 35 H 2.166450 4.186528 3.545138 1.090927 2.745892 36 H 2.172283 4.240318 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735582 3.783997 3.750276 39 H 3.762284 3.871993 2.130501 3.646571 4.948970 40 H 5.149369 5.092272 3.427713 5.616230 6.467611 41 H 5.630706 5.713422 3.427732 5.394072 7.032031 42 H 5.101407 2.874430 3.939333 6.406799 5.623071 43 H 4.948721 5.464041 7.198742 5.796340 3.499026 44 H 6.490940 4.461332 5.036471 7.288204 6.982573 45 H 6.359239 6.877023 8.609963 6.919123 4.862497 46 H 4.568262 5.232750 6.222568 4.613603 3.713689 47 H 8.303212 8.732924 10.430732 8.661391 6.875697 48 H 7.046905 7.528518 8.586676 6.976475 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645327 6.824350 0.000000 19 C 1.385280 2.783564 8.004500 0.000000 20 C 2.759042 1.391705 8.158934 2.425418 0.000000 21 C 3.774564 4.309847 6.821767 4.537024 4.997881 22 C 6.661474 7.300768 1.373701 8.013817 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805590 1.470262 9.271654 9.174089 25 C 4.907324 4.345871 7.246299 5.580868 5.079932 26 C 9.131687 9.162854 2.511224 10.497460 10.528283 27 C 8.122991 7.588995 2.482009 9.424352 8.960050 28 C 10.328010 10.157963 3.780525 11.686251 11.536307 29 C 9.444122 8.757745 3.762024 10.728458 10.118451 30 C 10.474147 9.982424 4.273627 11.797280 11.356354 31 C 11.819735 11.200311 5.702438 13.128432 12.564520 32 H 2.737828 3.854095 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624077 5.471832 5.749615 34 H 2.893107 4.123967 4.788845 4.170149 5.118786 35 H 4.556743 3.846063 4.094838 5.575703 4.996031 36 H 3.357633 3.005542 5.346654 4.139248 3.846872 37 H 4.534874 4.633543 4.297258 5.496376 5.577600 38 H 4.024286 2.904977 4.934040 5.079954 4.225498 39 H 3.352229 1.084116 6.617698 3.867615 2.148756 40 H 2.153070 3.866932 8.654784 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706033 4.802248 7.096294 4.396612 5.369701 43 H 7.580025 8.340405 2.220076 8.921439 9.592405 44 H 5.794190 4.896808 7.949795 6.364287 5.537626 45 H 9.253787 9.553507 2.745288 10.622303 10.893357 46 H 7.362274 6.631121 2.669137 8.618344 7.990179 47 H 11.258310 11.187198 4.656185 12.625484 12.564434 48 H 9.784779 8.841091 4.629541 11.014250 10.168388 21 22 23 24 25 21 C 0.000000 22 C 6.877097 0.000000 23 C 5.075060 8.853520 0.000000 24 C 7.810677 2.539042 9.808381 0.000000 25 C 2.090242 7.664847 5.632438 7.934553 0.000000 26 C 8.856194 3.028203 11.109419 1.403499 9.053939 27 C 7.969934 3.776496 9.769583 1.403040 7.738225 28 C 9.891144 4.411627 12.214524 2.425657 9.875056 29 C 9.103158 4.958790 11.004313 2.426309 8.679234 30 C 10.008097 5.219720 12.172682 2.803571 9.708963 31 C 11.232498 6.624902 13.443416 4.232401 10.783101 32 H 4.949731 4.212606 4.840847 5.688375 6.038141 33 H 3.200442 3.825925 6.132690 4.648752 3.870787 34 H 2.647582 4.610449 5.110173 6.051142 4.137416 35 H 6.406700 4.867427 5.732654 4.897985 6.524120 36 H 6.152941 5.780641 4.320498 6.397102 6.580596 37 H 7.008957 4.632465 5.935249 5.357790 7.592185 38 H 3.678262 5.671208 5.128455 5.624172 3.141223 39 H 4.690868 7.285083 3.373465 7.429861 4.283896 40 H 5.049441 8.513258 2.162546 9.985743 6.330018 41 H 5.781471 9.439145 2.145188 9.847415 5.545497 42 H 1.081154 6.944890 5.170810 8.200640 3.149823 43 H 7.614235 1.080627 9.824743 2.948850 8.471837 44 H 3.135867 8.483306 6.223464 8.496754 1.081442 45 H 9.012170 2.731840 11.352524 2.165179 9.437255 46 H 7.364722 4.040702 8.865461 2.146876 7.026097 47 H 10.744736 5.071701 13.204315 3.408799 10.789245 48 H 9.427135 5.900531 11.158093 3.409678 8.776042 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809053 6.141427 8.077007 7.520682 8.393764 33 H 5.727708 4.960302 6.829695 6.198010 7.037611 34 H 7.077596 6.511661 8.297083 7.818519 8.630001 35 H 6.236118 4.686370 7.176662 5.873410 7.026261 36 H 7.691785 6.364620 8.751160 7.605329 8.718686 37 H 6.518163 5.549314 7.615883 6.801255 7.744499 38 H 6.947405 5.280499 7.802295 6.356162 7.549516 39 H 8.816787 7.033974 9.704061 8.110307 9.394683 40 H 11.152601 10.246983 12.390316 11.578511 12.591277 41 H 11.227044 9.502904 12.162335 10.583605 11.874616 42 H 9.177423 8.521219 10.292753 9.710334 10.540657 43 H 2.921148 4.322650 4.257229 5.323294 5.301074 44 H 9.614862 8.150031 10.323700 8.968937 10.031438 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354973 3.255479 0.000000 34 H 9.991096 2.608153 1.779345 0.000000 35 H 8.268172 3.059467 4.258611 4.745710 0.000000 36 H 9.998106 2.498181 4.714948 4.529437 1.776222 37 H 9.053880 2.475425 4.853184 4.878072 1.774293 38 H 8.716666 4.034416 2.596617 3.460217 3.486849 39 H 10.543848 4.313181 4.529720 4.582423 3.541093 40 H 13.949171 4.494019 6.149578 4.651186 6.446172 41 H 13.019949 5.800369 6.602955 6.118750 5.556943 42 H 11.811241 4.913820 3.583904 2.548084 6.842509 43 H 6.635643 5.145357 4.667425 5.392687 5.923641 44 H 11.008150 6.969266 4.765359 5.189587 7.119088 45 H 4.581513 6.841636 5.918507 7.088598 6.704809 46 H 4.597874 5.574029 4.486562 6.014057 3.822958 47 H 2.675310 8.954798 7.711309 9.131615 8.198109 48 H 2.675983 8.049673 6.697093 8.348093 6.086782 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986567 4.819060 0.000000 39 H 3.160631 4.704100 2.417848 0.000000 40 H 4.943014 6.141598 6.058142 4.950946 0.000000 41 H 4.516489 6.284114 4.774293 2.499650 4.300041 42 H 6.419913 7.186388 4.509243 5.359053 4.690390 43 H 6.815655 5.592480 6.666637 8.346208 9.352670 44 H 7.264370 8.337994 3.665573 4.669480 7.148532 45 H 8.005302 6.736039 7.466463 9.319486 11.188391 46 H 5.530199 4.930888 4.381939 6.019747 9.493524 47 H 9.738536 8.532641 8.828223 10.760026 13.291480 48 H 7.848788 7.210216 6.450211 8.087633 11.922271 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484548 7.609221 0.000000 44 H 5.814441 4.166836 9.292452 0.000000 45 H 11.663846 9.210577 2.258222 10.080880 0.000000 46 H 8.486131 7.980072 4.793840 7.413124 4.297530 47 H 13.212367 11.098735 4.705958 11.244759 2.453099 48 H 10.529149 10.123600 6.345230 8.946909 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480467 4.305624 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): 0.2739910 0.0624901 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686583986 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3046 1941. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 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 0.000000586 -0.000002912 -0.000001855 2 9 0.000000424 -0.000002063 -0.000000327 3 9 -0.000000199 0.000001382 0.000000279 4 8 -0.000000317 0.000001442 0.000000613 5 7 0.000000211 -0.000000627 0.000002392 6 7 0.000000035 -0.000000390 -0.000001254 7 7 -0.000000342 0.000000470 0.000003686 8 7 -0.000000137 -0.000000644 0.000005016 9 7 -0.000000346 0.000002048 -0.000000586 10 6 0.000000065 0.000000156 0.000000149 11 6 0.000000171 -0.000000384 -0.000001477 12 6 0.000000163 -0.000001155 0.000001272 13 6 0.000000054 0.000000429 0.000000311 14 6 -0.000000132 0.000001038 -0.000002493 15 6 0.000000260 -0.000000817 -0.000001704 16 6 0.000000109 -0.000000662 -0.000000113 17 6 -0.000000492 0.000001868 0.000000333 18 6 0.000000338 -0.000001067 -0.000001545 19 6 -0.000000140 -0.000000368 -0.000000264 20 6 -0.000000415 0.000002165 0.000000613 21 6 0.000000211 -0.000001895 0.000003863 22 6 0.000000495 -0.000002535 -0.000001917 23 6 -0.000000128 0.000001058 0.000000310 24 6 0.000000077 -0.000000488 -0.000001347 25 6 0.000000228 -0.000000090 0.000004583 26 6 0.000000158 -0.000001289 -0.000001641 27 6 -0.000000185 0.000000968 -0.000000697 28 6 0.000000157 -0.000000658 -0.000001408 29 6 -0.000000352 0.000001689 -0.000000703 30 6 -0.000000120 0.000000818 -0.000000894 31 6 -0.000000191 0.000001551 -0.000000766 32 1 0.000000221 -0.000001256 -0.000001802 33 1 0.000000179 -0.000001338 0.000001309 34 1 0.000000358 -0.000002253 0.000000979 35 1 -0.000000290 0.000001850 -0.000002213 36 1 -0.000000230 0.000001423 -0.000002538 37 1 -0.000000015 0.000000628 -0.000003699 38 1 -0.000000262 0.000001384 0.000001668 39 1 -0.000000516 0.000002702 0.000000752 40 1 0.000000275 -0.000001233 -0.000000299 41 1 -0.000000587 0.000003293 0.000000848 42 1 0.000000326 -0.000002691 0.000003452 43 1 0.000000675 -0.000003495 -0.000002018 44 1 -0.000000390 0.000001192 0.000005672 45 1 0.000000498 -0.000002454 -0.000001958 46 1 -0.000000278 0.000001677 -0.000000665 47 1 0.000000285 -0.000001307 -0.000001613 48 1 -0.000000493 0.000002842 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005672 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000062 Search for a local minimum. Step number 209 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 209 DE= -2.55D-11 DEPred=-3.75D-12 R= 6.79D+00 Trust test= 6.79D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.09296429D-12. 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=T Rises=F RFO-DIIS coefs: 0.17548 0.82452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002278 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 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-0.00000 0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 -0.00000 0.00000 3.13797 D101 -3.13732 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01055 0.00000 0.00000 0.00000 0.00001 0.01056 D103 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00372 D104 -3.13160 0.00000 0.00001 0.00000 0.00001 -3.13159 D105 3.13809 0.00000 -0.00000 -0.00000 -0.00000 3.13809 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D111 3.13348 -0.00000 -0.00000 -0.00000 -0.00000 3.13348 D112 -0.00512 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.385591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717560 2.571025 2 9 0 -3.569019 -1.119702 1.742116 3 9 0 -7.011750 -1.113234 -1.426504 4 8 0 -0.871377 0.273068 -1.265554 5 7 0 -2.120326 2.042577 0.712822 6 7 0 1.547396 -1.021881 0.237511 7 7 0 -1.811950 2.737052 -0.404595 8 7 0 -3.473006 3.764848 0.721324 9 7 0 8.646053 0.961563 -1.665540 10 6 0 -1.558781 -0.215589 -0.141358 11 6 0 -0.888445 -1.567468 0.262988 12 6 0 -1.430072 0.804257 1.015050 13 6 0 -3.037044 -0.461438 -0.474263 14 6 0 -0.806242 -2.524836 -0.929133 15 6 0 0.476068 -1.387619 0.873737 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518175 -0.259368 -1.770196 18 6 0 2.649623 -0.972644 1.061984 19 6 0 -5.304879 -1.123487 0.181526 20 6 0 -4.850662 -0.472842 -2.110416 21 6 0 -3.111905 2.667142 1.367516 22 6 0 2.402365 -1.318574 2.368219 23 6 0 -5.723347 -0.901788 -1.122329 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653390 3.757819 -0.355649 26 6 0 5.123513 -0.588422 1.258152 27 6 0 4.012547 -0.142372 -0.838925 28 6 0 6.332655 -0.196541 0.708003 29 6 0 5.216850 0.251231 -1.400596 30 6 0 6.386793 0.227274 -0.628471 31 6 0 7.632065 0.631927 -1.200408 32 1 0 -1.531293 -2.011226 1.029331 33 1 0 -0.370849 1.027303 1.166612 34 1 0 -1.849752 0.411544 1.941048 35 1 0 -0.150372 -2.115429 -1.698770 36 1 0 -1.797040 -2.688990 -1.360421 37 1 0 -0.407152 -3.490120 -0.606797 38 1 0 -1.063172 1.229316 -1.327841 39 1 0 -2.812920 0.067729 -2.525795 40 1 0 -5.990690 -1.460192 0.949704 41 1 0 -5.210858 -0.312607 -3.120341 42 1 0 -3.526565 2.297225 2.294939 43 1 0 3.085492 -1.357010 3.204650 44 1 0 -2.666587 4.519258 -1.123472 45 1 0 5.103883 -0.920087 2.290984 46 1 0 3.102764 -0.125659 -1.428313 47 1 0 7.237909 -0.218654 1.305274 48 1 0 5.258031 0.578565 -2.434101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437674 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333958 8.719878 3.128348 4.803022 7 N 5.937862 4.750811 6.550337 2.774373 1.351300 8 N 7.162863 4.990998 6.397777 4.786302 2.189984 9 N 9.353282 12.851139 15.796478 9.550680 11.078814 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091810 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257453 9.977698 4.400758 5.653838 19 C 6.535785 2.334237 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832684 6.107911 4.205309 1.342362 22 C 1.712523 6.007411 10.152224 5.143445 5.873025 23 C 7.496821 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636235 11.137371 5.196571 6.605735 25 C 7.079826 5.387876 6.623382 4.018332 2.089938 26 C 4.704442 8.722190 12.439752 6.561248 7.726109 27 C 4.975675 8.068276 11.082551 4.920093 6.692836 28 C 6.079267 9.998238 13.545094 7.484219 8.744516 29 C 6.293516 9.431203 12.304515 6.089763 7.842806 30 C 6.767552 10.322414 13.489061 7.286220 8.801448 31 C 8.192397 11.712853 14.749170 8.511260 10.037904 32 H 2.768474 2.335638 6.072308 3.304540 4.108584 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951597 6.939527 2.532280 5.194759 36 H 4.783734 3.902347 5.447988 3.104776 5.175962 37 H 3.818120 4.597137 7.066981 3.848512 5.940294 38 H 5.212535 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937092 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461619 6.134075 4.881019 2.132005 43 H 2.447238 6.817466 11.111314 6.188432 6.698279 44 H 8.013484 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692545 12.674604 7.055233 7.966001 46 H 4.905847 7.453350 10.162612 3.997408 6.047014 47 H 6.778647 10.853221 14.536700 8.521236 9.645762 48 H 7.116990 9.911696 12.426784 6.247277 8.153932 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953509 2.254588 0.000000 9 N 7.612265 10.682330 12.665983 0.000000 10 C 3.231406 2.975143 4.500262 10.384963 0.000000 11 C 2.496325 4.452799 5.943368 10.050964 1.562185 12 C 3.578361 2.428357 3.609010 10.427781 1.547233 13 C 4.673094 3.425791 4.413727 11.829574 1.535099 14 C 3.026474 5.382754 7.028212 10.101641 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522448 4.315645 4.695326 12.928535 2.577940 17 C 5.502030 3.708720 4.733289 12.225796 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442052 19 C 6.853257 5.239069 5.248139 14.226299 3.868046 20 C 6.837350 4.737828 5.279650 13.580013 3.844457 21 C 6.049372 2.198897 1.323978 12.262056 3.605418 22 C 2.314933 6.472793 7.941879 7.775209 4.817181 23 C 7.397790 5.390299 5.499144 14.499890 4.333218 24 C 2.453921 6.697902 8.592388 5.395663 5.551378 25 C 6.390929 1.323776 1.353400 11.713764 4.126992 26 C 3.744090 7.869190 9.650870 4.833085 6.837448 27 C 2.830056 6.511872 8.586865 4.834392 5.615305 28 C 4.878652 8.728025 10.575621 3.510943 7.937036 29 C 4.215341 7.521658 9.610497 3.512008 6.907444 30 C 5.072482 8.577208 10.561819 2.592093 7.972801 31 C 6.467294 9.708465 11.697472 1.163263 9.290399 32 H 3.329280 4.968003 6.101488 10.939752 2.143730 33 H 2.956695 2.732892 4.161228 9.451451 2.160266 34 H 4.061695 3.303249 3.920119 11.111792 2.194169 35 H 2.797758 5.289830 7.174567 9.319125 2.831703 36 H 4.064221 5.509605 6.985310 11.066970 2.767778 37 H 3.259650 6.386862 7.987360 10.143912 3.502204 38 H 3.785933 1.919978 4.054047 9.718785 1.934199 39 H 5.275933 3.553409 4.964694 11.525929 2.708999 40 H 7.584332 6.075594 5.804475 15.064483 4.730885 41 H 7.579726 5.313029 5.865506 13.991210 4.713961 42 H 6.402699 3.228132 2.152452 12.870199 4.015215 43 H 3.358863 7.333002 8.684137 7.746894 5.836770 44 H 7.093247 2.103200 2.150051 11.871261 4.960903 45 H 4.108006 8.274633 9.898256 5.633974 7.127671 46 H 2.448949 5.779059 7.937111 5.653882 4.836770 47 H 5.845273 9.672631 11.442595 3.493067 8.914847 48 H 4.844352 7.665676 9.815300 3.495149 7.235764 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572177 3.639927 1.397055 3.632398 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746622 4.806241 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436769 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570812 7.049673 5.332995 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704337 8.343386 6.610289 4.731304 27 C 5.221573 5.827129 7.066223 5.376337 4.121957 28 C 7.363543 7.832995 9.447708 7.685377 5.978774 29 C 6.584057 7.093854 8.336231 6.648794 5.507579 30 C 7.546184 8.008587 9.450228 7.707416 6.308817 31 C 8.920648 9.330610 10.749540 9.013532 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186529 3.545135 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149369 5.092272 3.427713 5.616226 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101407 2.874430 3.939331 6.406798 5.623074 43 H 4.948721 5.464041 7.198743 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982573 45 H 6.359234 6.877059 8.609973 6.919100 4.862494 46 H 4.568266 5.232721 6.222555 4.613627 3.713691 47 H 8.303209 8.732953 10.430740 8.661374 6.875696 48 H 7.046908 7.528500 8.586666 6.976492 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824349 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774563 4.309845 6.821774 4.537023 4.997879 22 C 6.661477 7.300767 1.373701 8.013819 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920400 7.805588 1.470261 9.271655 9.174087 25 C 4.907325 4.345870 7.246303 5.580869 5.079932 26 C 9.131695 9.162857 2.511224 10.497466 10.528285 27 C 8.122987 7.588987 2.482009 9.424347 8.960043 28 C 10.328017 10.157966 3.780524 11.686257 11.536308 29 C 9.444119 8.757738 3.762024 10.728454 10.118445 30 C 10.474149 9.982422 4.273627 11.797281 11.356352 31 C 11.819736 11.200309 5.702438 13.128432 12.564518 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624084 5.471832 5.749615 34 H 2.893106 4.123966 4.788852 4.170149 5.118785 35 H 4.556739 3.846058 4.094837 5.575697 4.996026 36 H 3.357629 3.005542 5.346653 4.139243 3.846870 37 H 4.534873 4.633543 4.297253 5.496374 5.577599 38 H 4.024287 2.904978 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706032 4.802245 7.096303 4.396611 5.369698 43 H 7.580028 8.340404 2.220076 8.921442 9.592405 44 H 5.794191 4.896808 7.949798 6.364289 5.537627 45 H 9.253798 9.553514 2.745286 10.622312 10.893361 46 H 7.362263 6.631108 2.669138 8.618335 7.990168 47 H 11.258320 11.187203 4.656185 12.625492 12.564438 48 H 9.784771 8.841080 4.629541 11.014243 10.168378 21 22 23 24 25 21 C 0.000000 22 C 6.877101 0.000000 23 C 5.075059 8.853521 0.000000 24 C 7.810687 2.539041 9.808381 0.000000 25 C 2.090242 7.664847 5.632439 7.934559 0.000000 26 C 8.856228 3.028204 11.109423 1.403498 9.053971 27 C 7.969917 3.776495 9.769578 1.403040 7.738201 28 C 9.891176 4.411627 12.214527 2.425657 9.875086 29 C 9.103144 4.958788 11.004308 2.426309 8.679213 30 C 10.008107 5.219719 12.172681 2.803571 9.708970 31 C 11.232508 6.624901 13.443415 4.232401 10.783107 32 H 4.949731 4.212606 4.840849 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648761 3.870787 34 H 2.647582 4.610454 5.110172 6.051151 4.137416 35 H 6.406699 4.867428 5.732648 4.897983 6.524118 36 H 6.152940 5.780641 4.320494 6.397100 6.580596 37 H 7.008957 4.632464 5.935247 5.357784 7.592185 38 H 3.678261 5.671205 5.128457 5.624172 3.141222 39 H 4.690865 7.285082 3.373465 7.429859 4.283894 40 H 5.049441 8.513262 2.162546 9.985745 6.330020 41 H 5.781469 9.439144 2.145188 9.847412 5.545497 42 H 1.081154 6.944897 5.170808 8.200651 3.149823 43 H 7.614236 1.080627 9.824745 2.948849 8.471834 44 H 3.135867 8.483305 6.223466 8.496758 1.081442 45 H 9.012224 2.731841 11.352530 2.165179 9.437306 46 H 7.364680 4.040700 8.865451 2.146876 7.026045 47 H 10.744782 5.071702 13.204320 3.408799 10.789291 48 H 9.427104 5.900529 11.158085 3.409678 8.776001 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809051 6.141429 8.077004 7.520684 8.393764 33 H 5.727736 4.960289 6.829720 6.198001 7.037620 34 H 7.077621 6.511653 8.297105 7.818514 8.630010 35 H 6.236105 4.686383 7.176652 5.873420 7.026260 36 H 7.691773 6.364630 8.751150 7.605338 8.718685 37 H 6.518140 5.549328 7.615863 6.801266 7.744493 38 H 6.947418 5.280482 7.802307 6.356148 7.549516 39 H 8.816789 7.033965 9.704062 8.110299 9.394680 40 H 11.152607 10.246980 12.390322 11.578508 12.591278 41 H 11.227044 9.502896 12.162335 10.583597 11.874612 42 H 9.177458 8.521205 10.292786 9.710323 10.540669 43 H 2.921149 4.322647 4.257229 5.323290 5.301072 44 H 9.614894 8.150005 10.323730 8.968914 10.031443 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354982 3.255478 0.000000 34 H 9.991105 2.608152 1.779345 0.000000 35 H 8.268171 3.059467 4.258614 4.745710 0.000000 36 H 9.998105 2.498180 4.714950 4.529436 1.776222 37 H 9.053875 2.475426 4.853185 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460217 3.486849 39 H 10.543846 4.313183 4.529720 4.582422 3.541089 40 H 13.949172 4.494019 6.149577 4.651186 6.446167 41 H 13.019945 5.800370 6.602955 6.118749 5.556938 42 H 11.811253 4.913819 3.583904 2.548084 6.842507 43 H 6.635641 5.145358 4.667423 5.392690 5.923643 44 H 11.008156 6.969267 4.765359 5.189587 7.119086 45 H 4.581514 6.841630 5.918549 7.088635 6.704788 46 H 4.597874 5.574034 4.486528 6.014033 3.822986 47 H 2.675311 8.954795 7.711344 9.131645 8.198093 48 H 2.675983 8.049677 6.697073 8.348078 6.086801 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160634 4.704100 2.417849 0.000000 40 H 4.943008 6.141596 6.058143 4.950946 0.000000 41 H 4.516489 6.284114 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359050 4.690389 43 H 6.815656 5.592481 6.666632 8.346206 9.352674 44 H 7.264372 8.337993 3.665572 4.669479 7.148534 45 H 8.005280 6.736001 7.466485 9.319491 11.188400 46 H 5.530221 4.930922 4.381903 6.019732 9.493516 47 H 9.738521 8.532611 8.828242 10.760031 13.291489 48 H 7.848804 7.210239 6.450186 8.087621 11.922265 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609225 0.000000 44 H 5.814441 4.166836 9.292447 0.000000 45 H 11.663848 9.210632 2.258227 10.080932 0.000000 46 H 8.486119 7.980036 4.793836 7.413069 4.297530 47 H 13.212369 11.098783 4.705959 11.244805 2.453100 48 H 10.529139 10.123573 6.345226 8.946864 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686007311 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3395 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 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 0.000000557 -0.000002856 -0.000001922 2 9 0.000000371 -0.000002048 -0.000000450 3 9 -0.000000287 0.000001366 0.000000265 4 8 -0.000000250 0.000001371 0.000000589 5 7 0.000000085 -0.000000842 0.000002795 6 7 0.000000045 -0.000000245 -0.000001313 7 7 -0.000000177 0.000000336 0.000003543 8 7 0.000000013 -0.000000899 0.000004984 9 7 -0.000000381 0.000002046 -0.000000572 10 6 -0.000000057 0.000000104 0.000000162 11 6 0.000000099 -0.000000351 -0.000001459 12 6 0.000000177 -0.000001169 0.000001270 13 6 -0.000000110 0.000000410 0.000000199 14 6 -0.000000123 0.000000987 -0.000002542 15 6 0.000000276 -0.000000964 -0.000001594 16 6 0.000000180 -0.000000635 -0.000000096 17 6 -0.000000327 0.000001843 0.000000549 18 6 0.000000227 -0.000001135 -0.000001542 19 6 0.000000064 -0.000000373 -0.000000064 20 6 -0.000000388 0.000002197 0.000000531 21 6 0.000000255 -0.000001681 0.000003656 22 6 0.000000514 -0.000002586 -0.000001848 23 6 -0.000000190 0.000001068 0.000000258 24 6 0.000000117 -0.000000472 -0.000001309 25 6 -0.000000143 0.000000323 0.000004776 26 6 0.000000265 -0.000001278 -0.000001581 27 6 -0.000000174 0.000001008 -0.000000871 28 6 0.000000137 -0.000000644 -0.000001375 29 6 -0.000000298 0.000001662 -0.000000683 30 6 -0.000000139 0.000000839 -0.000000943 31 6 -0.000000198 0.000001532 -0.000000755 32 1 0.000000262 -0.000001208 -0.000001819 33 1 0.000000218 -0.000001335 0.000001313 34 1 0.000000384 -0.000002228 0.000000930 35 1 -0.000000286 0.000001855 -0.000002214 36 1 -0.000000197 0.000001437 -0.000002519 37 1 -0.000000026 0.000000638 -0.000003691 38 1 -0.000000300 0.000001404 0.000001673 39 1 -0.000000519 0.000002702 0.000000742 40 1 0.000000229 -0.000001239 -0.000000309 41 1 -0.000000623 0.000003296 0.000000804 42 1 0.000000399 -0.000002656 0.000003354 43 1 0.000000684 -0.000003495 -0.000002026 44 1 -0.000000349 0.000001161 0.000005646 45 1 0.000000491 -0.000002426 -0.000001957 46 1 -0.000000283 0.000001642 -0.000000664 47 1 0.000000278 -0.000001278 -0.000001600 48 1 -0.000000503 0.000002816 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000010 Search for a local minimum. Step number 210 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 210 DE= 2.00D-11 DEPred=-2.39D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.06864263D-13. 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: 0.93767 0.06233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 -0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 -0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 -0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10625 A59 2.25387 0.00000 0.00000 -0.00000 0.00000 2.25387 A60 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 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-0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.476046D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717551 2.571027 2 9 0 -3.569021 -1.119706 1.742113 3 9 0 -7.011747 -1.113238 -1.426512 4 8 0 -0.871376 0.273074 -1.265550 5 7 0 -2.120332 2.042578 0.712827 6 7 0 1.547398 -1.021879 0.237511 7 7 0 -1.811954 2.737055 -0.404587 8 7 0 -3.473016 3.764845 0.721329 9 7 0 8.646057 0.961548 -1.665547 10 6 0 -1.558782 -0.215586 -0.141355 11 6 0 -0.888444 -1.567465 0.262989 12 6 0 -1.430076 0.804258 1.015054 13 6 0 -3.037043 -0.461437 -0.474264 14 6 0 -0.806240 -2.524831 -0.929132 15 6 0 0.476069 -1.387614 0.873738 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518173 -0.259365 -1.770197 18 6 0 2.649624 -0.972640 1.061984 19 6 0 -5.304878 -1.123491 0.181520 20 6 0 -4.850659 -0.472841 -2.110420 21 6 0 -3.111915 2.667139 1.367520 22 6 0 2.402366 -1.318566 2.368221 23 6 0 -5.723344 -0.901790 -1.122335 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653397 3.757820 -0.355641 26 6 0 5.123514 -0.588416 1.258153 27 6 0 4.012550 -0.142380 -0.838929 28 6 0 6.332656 -0.196539 0.708002 29 6 0 5.216853 0.251219 -1.400601 30 6 0 6.386796 0.227266 -0.628475 31 6 0 7.632069 0.631915 -1.200413 32 1 0 -1.531291 -2.011224 1.029332 33 1 0 -0.370853 1.027306 1.166618 34 1 0 -1.849757 0.411543 1.941052 35 1 0 -0.150371 -2.115423 -1.698770 36 1 0 -1.797038 -2.688987 -1.360420 37 1 0 -0.407148 -3.490115 -0.606797 38 1 0 -1.063173 1.229322 -1.327835 39 1 0 -2.812917 0.067735 -2.525794 40 1 0 -5.990690 -1.460199 0.949696 41 1 0 -5.210854 -0.312605 -3.120345 42 1 0 -3.526576 2.297218 2.294941 43 1 0 3.085492 -1.357000 3.204652 44 1 0 -2.666593 4.519261 -1.123463 45 1 0 5.103883 -0.920075 2.290986 46 1 0 3.102767 -0.125671 -1.428317 47 1 0 7.237910 -0.218649 1.305273 48 1 0 5.258036 0.578546 -2.434108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128348 4.803026 7 N 5.937857 4.750811 6.550338 2.774373 1.351300 8 N 7.162858 4.990997 6.397775 4.786302 2.189984 9 N 9.353282 12.851144 15.796477 9.550682 11.078828 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018814 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400757 5.653842 19 C 6.535786 2.334237 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143442 5.873024 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196571 6.605742 25 C 7.079820 5.387876 6.623382 4.018332 2.089938 26 C 4.704442 8.722194 12.439752 6.561246 7.726113 27 C 4.975675 8.068281 11.082551 4.920096 6.692849 28 C 6.079267 9.998242 13.545094 7.484219 8.744523 29 C 6.293516 9.431208 12.304514 6.089767 7.842821 30 C 6.767552 10.322418 13.489061 7.286222 8.801459 31 C 8.192397 11.712858 14.749170 8.511262 10.037917 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447985 3.104779 5.175962 37 H 3.818124 4.597136 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871819 3.461617 6.134072 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698278 44 H 8.013479 6.389354 7.120200 4.612277 3.131186 45 H 4.435789 8.692547 12.674604 7.055230 7.966001 46 H 4.905847 7.453355 10.162612 3.997413 6.047030 47 H 6.778647 10.853225 14.536700 8.521235 9.645767 48 H 7.116990 9.911701 12.426783 6.247282 8.153950 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682343 12.666001 0.000000 10 C 3.231408 2.975143 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427791 1.547233 13 C 4.673095 3.425792 4.413726 11.829577 1.535099 14 C 3.026472 5.382755 7.028211 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928538 2.577940 17 C 5.502029 3.708720 4.733288 12.225795 2.548383 18 C 1.377346 5.984843 7.748970 6.865692 4.442053 19 C 6.853258 5.239070 5.248137 14.226301 3.868046 20 C 6.837350 4.737829 5.279648 13.580012 3.844457 21 C 6.049377 2.198897 1.323978 12.262073 3.605417 22 C 2.314933 6.472791 7.941879 7.775209 4.817180 23 C 7.397790 5.390300 5.499142 14.499890 4.333218 24 C 2.453921 6.697908 8.592397 5.395663 5.551380 25 C 6.390934 1.323776 1.353400 11.713780 4.126992 26 C 3.744090 7.869192 9.650876 4.833086 6.837449 27 C 2.830056 6.511885 8.586880 4.834392 5.615309 28 C 4.878652 8.728030 10.575631 3.510944 7.937037 29 C 4.215341 7.521673 9.610515 3.512008 6.907448 30 C 5.072482 8.577218 10.561834 2.592093 7.972804 31 C 6.467294 9.708477 11.697489 1.163263 9.290403 32 H 3.329280 4.968002 6.101487 10.939751 2.143730 33 H 2.956702 2.732892 4.161228 9.451463 2.160266 34 H 4.061700 3.303249 3.920118 11.111803 2.194169 35 H 2.797757 5.289831 7.174567 9.319121 2.831703 36 H 4.064220 5.509607 6.985308 11.066966 2.767778 37 H 3.259646 6.386862 7.987359 10.143904 3.502204 38 H 3.785934 1.919979 4.054047 9.718791 1.934199 39 H 5.275932 3.553409 4.964692 11.525928 2.708999 40 H 7.584333 6.075595 5.804474 15.064486 4.730885 41 H 7.579725 5.313029 5.865504 13.991207 4.713961 42 H 6.402705 3.228132 2.152452 12.870217 4.015213 43 H 3.358863 7.332999 8.684136 7.746895 5.836769 44 H 7.093251 2.103200 2.150051 11.871278 4.960904 45 H 4.108006 8.274631 9.898257 5.633974 7.127671 46 H 2.448948 5.779076 7.937130 5.653882 4.836775 47 H 5.845274 9.672634 11.442602 3.493067 8.914848 48 H 4.844352 7.665695 9.815322 3.495149 7.235769 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436770 22 C 3.914509 4.585309 6.196899 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704341 8.343386 6.610288 4.731304 27 C 5.221573 5.827140 7.066225 5.376332 4.121957 28 C 7.363543 7.833001 9.447709 7.685375 5.978774 29 C 6.584056 7.093865 8.336234 6.648789 5.507579 30 C 7.546183 8.008596 9.450230 7.707412 6.308817 31 C 8.920647 9.330620 10.749543 9.013529 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948721 5.464040 7.198743 5.796342 3.499026 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359235 6.877060 8.609973 6.919101 4.862494 46 H 4.568266 5.232734 6.222558 4.613620 3.713691 47 H 8.303209 8.732958 10.430741 8.661373 6.875696 48 H 7.046907 7.528513 8.586670 6.976485 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309843 6.821779 4.537021 4.997877 22 C 6.661478 7.300766 1.373701 8.013821 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271657 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131697 9.162856 2.511224 10.497467 10.528284 27 C 8.122989 7.588987 2.482009 9.424349 8.960042 28 C 10.328019 10.157965 3.780524 11.686258 11.536307 29 C 9.444122 8.757738 3.762024 10.728456 10.118444 30 C 10.474152 9.982422 4.273627 11.797283 11.356351 31 C 11.819739 11.200309 5.702438 13.128434 12.564517 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094837 5.575694 4.996022 36 H 3.357626 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904978 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802243 7.096309 4.396608 5.369695 43 H 7.580030 8.340403 2.220076 8.921444 9.592404 44 H 5.794191 4.896808 7.949800 6.364290 5.537627 45 H 9.253799 9.553512 2.745286 10.622313 10.893360 46 H 7.362266 6.631109 2.669138 8.618336 7.990167 47 H 11.258321 11.187202 4.656185 12.625494 12.564436 48 H 9.784774 8.841081 4.629541 11.014245 10.168377 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810696 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632439 7.934566 0.000000 26 C 8.856235 3.028204 11.109423 1.403498 9.053974 27 C 7.969931 3.776495 9.769578 1.403040 7.738215 28 C 9.891185 4.411627 12.214527 2.425657 9.875093 29 C 9.103161 4.958789 11.004308 2.426309 8.679230 30 C 10.008121 5.219719 12.172681 2.803571 9.708983 31 C 11.232524 6.624901 13.443415 4.232401 10.783122 32 H 4.949729 4.212606 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648769 3.870787 34 H 2.647582 4.610456 5.110172 6.051158 4.137416 35 H 6.406698 4.867429 5.732645 4.897981 6.524119 36 H 6.152938 5.780641 4.320491 6.397098 6.580597 37 H 7.008956 4.632465 5.935246 5.357780 7.592185 38 H 3.678261 5.671201 5.128457 5.624174 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049440 8.513264 2.162547 9.985747 6.330020 41 H 5.781466 9.439143 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170805 8.200661 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471831 44 H 3.135867 8.483303 6.223466 8.496765 1.081442 45 H 9.012226 2.731841 11.352531 2.165179 9.437305 46 H 7.364697 4.040700 8.865452 2.146876 7.026063 47 H 10.744790 5.071702 13.204320 3.408799 10.789295 48 H 9.427124 5.900529 11.158085 3.409678 8.776023 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141428 8.077004 7.520683 8.393763 33 H 5.727741 4.960303 6.829727 6.198015 7.037631 34 H 7.077626 6.511664 8.297112 7.818525 8.630019 35 H 6.236105 4.686378 7.176651 5.873415 7.026257 36 H 7.691772 6.364626 8.751148 7.605333 8.718682 37 H 6.518138 5.549319 7.615859 6.801257 7.744487 38 H 6.947417 5.280488 7.802308 6.356156 7.549521 39 H 8.816787 7.033964 9.704060 8.110298 9.394679 40 H 11.152609 10.246982 12.390324 11.578510 12.591280 41 H 11.227042 9.502895 12.162333 10.583595 11.874610 42 H 9.177466 8.521220 10.292797 9.710340 10.540684 43 H 2.921149 4.322647 4.257229 5.323291 5.301072 44 H 9.614897 8.150019 10.323737 8.968931 10.031456 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354994 3.255476 0.000000 34 H 9.991115 2.608151 1.779345 0.000000 35 H 8.268168 3.059467 4.258616 4.745711 0.000000 36 H 9.998102 2.498180 4.714950 4.529435 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716671 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313184 4.529720 4.582422 3.541087 40 H 13.949175 4.494020 6.149578 4.651186 6.446163 41 H 13.019943 5.800372 6.602955 6.118750 5.556934 42 H 11.811269 4.913818 3.583905 2.548084 6.842506 43 H 6.635641 5.145358 4.667421 5.392691 5.923644 44 H 11.008171 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841630 5.918550 7.088637 6.704789 46 H 4.597874 5.574033 4.486545 6.014045 3.822979 47 H 2.675311 8.954794 7.711349 9.131651 8.198093 48 H 2.675983 8.049676 6.697089 8.348091 6.086794 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186385 4.509242 5.359048 4.690386 43 H 6.815656 5.592483 6.666628 8.346203 9.352677 44 H 7.264373 8.337994 3.665573 4.669479 7.148535 45 H 8.005281 6.736002 7.466482 9.319488 11.188402 46 H 5.530216 4.930911 4.381913 6.019732 9.493518 47 H 9.738520 8.532609 8.828242 10.760028 13.291491 48 H 7.848798 7.210227 6.450196 8.087621 11.922267 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663847 9.210636 2.258227 10.080930 0.000000 46 H 8.486118 7.980052 4.793837 7.413087 4.297530 47 H 13.212367 11.098792 4.705959 11.244809 2.453100 48 H 10.529137 10.123593 6.345226 8.946886 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684617699 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3082 1652. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 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 0.000000559 -0.000002880 -0.000001930 2 9 0.000000349 -0.000002032 -0.000000510 3 9 -0.000000393 0.000001353 0.000000246 4 8 -0.000000274 0.000001402 0.000000586 5 7 -0.000000094 -0.000000737 0.000002862 6 7 0.000000099 -0.000000252 -0.000001314 7 7 -0.000000134 0.000000176 0.000003671 8 7 -0.000000055 -0.000000884 0.000005106 9 7 -0.000000423 0.000002042 -0.000000541 10 6 -0.000000175 0.000000073 0.000000213 11 6 0.000000017 -0.000000313 -0.000001469 12 6 0.000000143 -0.000001090 0.000001283 13 6 -0.000000249 0.000000371 0.000000125 14 6 -0.000000124 0.000000981 -0.000002553 15 6 0.000000279 -0.000000972 -0.000001573 16 6 0.000000322 -0.000000589 -0.000000206 17 6 -0.000000156 0.000001823 0.000000787 18 6 0.000000160 -0.000001127 -0.000001574 19 6 0.000000146 -0.000000379 0.000000056 20 6 -0.000000343 0.000002224 0.000000448 21 6 0.000000494 -0.000001868 0.000003613 22 6 0.000000548 -0.000002589 -0.000001831 23 6 -0.000000208 0.000001061 0.000000283 24 6 0.000000145 -0.000000476 -0.000001296 25 6 -0.000000143 0.000000394 0.000004637 26 6 0.000000250 -0.000001301 -0.000001587 27 6 -0.000000191 0.000001015 -0.000000859 28 6 0.000000136 -0.000000685 -0.000001290 29 6 -0.000000375 0.000001686 -0.000000729 30 6 -0.000000213 0.000000825 -0.000000895 31 6 -0.000000019 0.000001582 -0.000000860 32 1 0.000000292 -0.000001203 -0.000001835 33 1 0.000000192 -0.000001334 0.000001316 34 1 0.000000424 -0.000002203 0.000000877 35 1 -0.000000287 0.000001848 -0.000002209 36 1 -0.000000173 0.000001439 -0.000002512 37 1 -0.000000023 0.000000630 -0.000003689 38 1 -0.000000264 0.000001386 0.000001647 39 1 -0.000000549 0.000002689 0.000000730 40 1 0.000000199 -0.000001240 -0.000000317 41 1 -0.000000652 0.000003297 0.000000767 42 1 0.000000412 -0.000002610 0.000003298 43 1 0.000000685 -0.000003496 -0.000002025 44 1 -0.000000356 0.000001190 0.000005615 45 1 0.000000493 -0.000002436 -0.000001964 46 1 -0.000000276 0.000001653 -0.000000660 47 1 0.000000297 -0.000001282 -0.000001608 48 1 -0.000000492 0.000002837 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000048 Search for a local minimum. Step number 211 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 211 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.41012887D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630635D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006324 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55756 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 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2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 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1.13125 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09630 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 -0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06428 0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 -0.00000 0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 -0.00000 0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 -0.00000 0.00000 -0.00000 -0.00000 1.02029 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 0.00000 0.00000 0.00000 0.00000 1.06248 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 0.00000 0.00000 0.00002 0.00002 1.93420 D64 -1.23864 0.00000 0.00000 0.00001 0.00001 -1.23863 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94280 0.00000 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0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.816892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717562 2.571033 2 9 0 -3.569015 -1.119681 1.742127 3 9 0 -7.011755 -1.113243 -1.426483 4 8 0 -0.871378 0.273046 -1.265566 5 7 0 -2.120316 2.042582 0.712793 6 7 0 1.547393 -1.021885 0.237517 7 7 0 -1.811941 2.737040 -0.404635 8 7 0 -3.472984 3.764862 0.721280 9 7 0 8.646042 0.961606 -1.665521 10 6 0 -1.558781 -0.215596 -0.141362 11 6 0 -0.888448 -1.567472 0.262998 12 6 0 -1.430066 0.804263 1.015034 13 6 0 -3.037045 -0.461445 -0.474261 14 6 0 -0.806247 -2.524852 -0.929113 15 6 0 0.476066 -1.387621 0.873745 16 6 0 -3.968785 -0.897411 0.469195 17 6 0 -3.518179 -0.259390 -1.770195 18 6 0 2.649621 -0.972648 1.061989 19 6 0 -5.304880 -1.123481 0.181542 20 6 0 -4.850667 -0.472865 -2.110409 21 6 0 -3.111887 2.667162 1.367485 22 6 0 2.402366 -1.318576 2.368225 23 6 0 -5.723351 -0.901797 -1.122314 24 6 0 3.944631 -0.566129 0.496871 25 6 0 -2.653375 3.757813 -0.355698 26 6 0 5.123528 -0.588523 1.258126 27 6 0 4.012523 -0.142265 -0.838887 28 6 0 6.332668 -0.196631 0.707980 29 6 0 5.216824 0.251350 -1.400555 30 6 0 6.386786 0.227294 -0.628460 31 6 0 7.632056 0.631960 -1.200393 32 1 0 -1.531296 -2.011222 1.029345 33 1 0 -0.370842 1.027307 1.166591 34 1 0 -1.849746 0.411562 1.941037 35 1 0 -0.150376 -2.115455 -1.698755 36 1 0 -1.797045 -2.689009 -1.360400 37 1 0 -0.407158 -3.490134 -0.606768 38 1 0 -1.063169 1.229295 -1.327863 39 1 0 -2.812925 0.067697 -2.525800 40 1 0 -5.990690 -1.460175 0.949726 41 1 0 -5.210866 -0.312641 -3.120335 42 1 0 -3.526544 2.297259 2.294914 43 1 0 3.085493 -1.357002 3.204656 44 1 0 -2.666571 4.519243 -1.123530 45 1 0 5.103913 -0.920284 2.290927 46 1 0 3.102726 -0.125477 -1.428252 47 1 0 7.237936 -0.218824 1.305226 48 1 0 5.257990 0.578769 -2.434033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437674 0.000000 3 F 8.751017 4.678952 0.000000 4 O 4.616147 4.273541 6.296977 0.000000 5 N 5.082008 3.627419 6.201766 2.933429 0.000000 6 N 2.562442 5.333953 8.719878 3.128348 4.803013 7 N 5.937875 4.750810 6.550337 2.774370 1.351299 8 N 7.162875 4.991004 6.397789 4.786303 2.189984 9 N 9.353280 12.851126 15.796479 9.550674 11.078780 10 C 3.865297 2.899300 5.673820 1.405393 2.478764 11 C 2.834075 3.094153 6.368325 2.392552 3.840874 12 C 3.678403 2.967378 6.386946 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419866 2.918842 14 C 3.914417 4.091811 6.383444 2.818807 5.028329 15 C 1.750525 4.145909 7.837971 3.024908 4.305044 16 C 5.229847 1.352618 3.591636 3.738087 3.481341 17 C 6.259748 3.616503 3.612794 2.746578 3.663103 18 C 2.538324 6.257447 9.977697 4.400761 5.653835 19 C 6.535783 2.334237 2.345053 4.868300 4.521905 20 C 7.404425 4.111330 2.355449 4.135805 4.663985 21 C 5.965198 3.832690 6.107921 4.205310 1.342361 22 C 1.712523 6.007408 10.152223 5.143452 5.873031 23 C 7.496821 3.590774 1.340602 4.994238 5.001884 24 C 3.979658 7.636227 11.137371 5.196571 6.605724 25 C 7.079839 5.387877 6.623387 4.018330 2.089938 26 C 4.704441 8.722196 12.439757 6.561267 7.726150 27 C 4.975673 8.068253 11.082544 4.920064 6.692756 28 C 6.079266 9.998240 13.545100 7.484234 8.744544 29 C 6.293514 9.431180 12.304509 6.089737 7.842728 30 C 6.767550 10.322403 13.489061 7.286216 8.801421 31 C 8.192395 11.712842 14.749171 8.511255 10.037873 32 H 2.768474 2.335637 6.072305 3.304540 4.108586 33 H 3.280492 3.894755 7.443636 2.595156 2.073012 34 H 3.418397 2.310879 6.349139 3.355398 2.059616 35 H 4.381659 4.951599 6.939531 2.532278 5.194757 36 H 4.783730 3.902351 5.447992 3.104774 5.175963 37 H 3.818111 4.597139 7.066983 3.848511 5.940294 38 H 5.212545 4.606712 6.393973 0.977280 2.437883 39 H 6.469525 4.494078 4.498143 2.323782 3.855951 40 H 6.937089 2.570670 2.609465 5.841141 5.225441 41 H 8.360012 5.195241 2.598712 4.755455 5.458153 42 H 5.871833 3.461627 6.134087 4.881021 2.132005 43 H 2.447239 6.817462 11.111313 6.188438 6.698284 44 H 8.013498 6.389356 7.120204 4.612275 3.131186 45 H 4.435787 8.692561 12.674611 7.055266 7.966089 46 H 4.905846 7.453313 10.162599 3.997348 6.046877 47 H 6.778646 10.853231 14.536709 8.521261 9.645819 48 H 7.116989 9.911664 12.426774 6.247235 8.153813 6 7 8 9 10 6 N 0.000000 7 N 5.082027 0.000000 8 N 6.953500 2.254588 0.000000 9 N 7.612267 10.682295 12.665933 0.000000 10 C 3.231403 2.975141 4.500264 10.384954 0.000000 11 C 2.496325 4.452797 5.943370 10.050966 1.562185 12 C 3.578353 2.428356 3.609010 10.427756 1.547233 13 C 4.673093 3.425790 4.413733 11.829569 1.535099 14 C 3.026476 5.382751 7.028214 10.101656 2.553336 15 C 1.298573 4.886927 6.493560 8.872162 2.558258 16 C 5.522444 4.315644 4.695334 12.928527 2.577939 17 C 5.502030 3.708718 4.733297 12.225795 2.548383 18 C 1.377346 5.984840 7.748960 6.865691 4.442052 19 C 6.853255 5.239069 5.248148 14.226294 3.868046 20 C 6.837350 4.737827 5.279660 13.580015 3.844457 21 C 6.049362 2.198897 1.323978 12.262012 3.605420 22 C 2.314934 6.472801 7.941883 7.775206 4.817185 23 C 7.397789 5.390299 5.499154 14.499889 4.333218 24 C 2.453921 6.697893 8.592372 5.395663 5.551375 25 C 6.390921 1.323776 1.353400 11.713720 4.126992 26 C 3.744086 7.869236 9.650917 4.833086 6.837462 27 C 2.830061 6.511786 8.586768 4.834393 5.615278 28 C 4.878650 8.728058 10.575652 3.510944 7.937046 29 C 4.215345 7.521573 9.610396 3.512009 6.907418 30 C 5.072483 8.577182 10.561782 2.592094 7.972794 31 C 6.467295 9.708433 11.697428 1.163263 9.290391 32 H 3.329280 4.968002 6.101492 10.939754 2.143731 33 H 2.956686 2.732893 4.161225 9.451421 2.160266 34 H 4.061687 3.303249 3.920119 11.111768 2.194168 35 H 2.797761 5.289825 7.174568 9.319140 2.831703 36 H 4.064223 5.509602 6.985315 11.066985 2.767778 37 H 3.259654 6.386859 7.987363 10.143933 3.502204 38 H 3.785929 1.919976 4.054048 9.718768 1.934199 39 H 5.275935 3.553407 4.964699 11.525931 2.708999 40 H 7.584328 6.075594 5.804485 15.064477 4.730884 41 H 7.579727 5.313028 5.865516 13.991215 4.713960 42 H 6.402690 3.228131 2.152452 12.870154 4.015218 43 H 3.358864 7.333009 8.684139 7.746889 5.836773 44 H 7.093239 2.103200 2.150051 11.871215 4.960903 45 H 4.107997 8.274727 9.898361 5.633975 7.127699 46 H 2.448958 5.778906 7.936951 5.653883 4.836719 47 H 5.845270 9.672695 11.442664 3.493067 8.914867 48 H 4.844358 7.665541 9.815147 3.495149 7.235726 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875160 2.487553 0.000000 16 C 3.159110 3.104630 1.395820 3.821711 4.490063 17 C 3.572176 3.639927 1.397055 3.632398 4.921109 18 C 3.675613 4.450108 5.912661 4.279818 2.220806 19 C 4.439441 4.407390 2.451824 4.840981 5.828228 20 C 4.746621 4.806241 2.442609 4.686518 6.173819 21 C 4.908738 2.534391 3.631228 6.127590 5.436768 22 C 3.914509 4.585314 6.196901 4.756336 2.439030 23 C 5.073313 5.090303 2.798235 5.181655 6.530930 24 C 4.941259 5.570803 7.049671 5.332998 3.584387 25 C 5.644149 3.478340 4.238326 6.573627 6.146578 26 C 6.171910 6.704368 8.343396 6.610266 4.731301 27 C 5.221578 5.827068 7.066204 5.376375 4.121960 28 C 7.363540 7.833014 9.447716 7.685362 5.978772 29 C 6.584062 7.093796 8.336213 6.648830 5.507582 30 C 7.546185 8.008567 9.450223 7.707426 6.308818 31 C 8.920650 9.330587 10.749535 9.013545 7.719388 32 H 1.094283 2.817340 2.632473 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829397 4.236648 3.128190 35 H 2.166450 4.186527 3.545136 1.090927 2.745893 36 H 2.172283 4.240320 2.699053 1.092994 3.442680 37 H 2.164430 4.703023 4.013330 1.093136 2.718927 38 H 3.222308 2.409239 2.735585 3.783996 3.750276 39 H 3.762284 3.871993 2.130501 3.646570 4.948971 40 H 5.149367 5.092272 3.427713 5.616229 6.467609 41 H 5.630705 5.713422 3.427732 5.394071 7.032030 42 H 5.101410 2.874430 3.939339 6.406803 5.623073 43 H 4.948722 5.464045 7.198744 5.796340 3.499027 44 H 6.490939 4.461331 5.036473 7.288201 6.982572 45 H 6.359224 6.877125 8.609993 6.919052 4.862486 46 H 4.568276 5.232616 6.222521 4.613698 3.713696 47 H 8.303204 8.732994 10.430756 8.661346 6.875693 48 H 7.046916 7.528413 8.586639 6.976548 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645326 6.824350 0.000000 19 C 1.385280 2.783564 8.004499 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774571 4.309851 6.821768 4.537032 4.997887 22 C 6.661475 7.300770 1.373701 8.013817 8.566205 23 C 2.368844 2.386466 8.653488 1.387193 1.386322 24 C 7.920396 7.805589 1.470261 9.271652 9.174088 25 C 4.907328 4.345873 7.246300 5.580873 5.079935 26 C 9.131702 9.162868 2.511222 10.497471 10.528294 27 C 8.122967 7.588974 2.482009 9.424333 8.960034 28 C 10.328022 10.157976 3.780523 11.686261 11.536317 29 C 9.444100 8.757726 3.762024 10.728441 10.118437 30 C 10.474142 9.982422 4.273626 11.797276 11.356353 31 C 11.819729 11.200309 5.702437 13.128428 12.564519 32 H 2.737826 3.854094 4.308105 3.968222 4.821081 33 H 4.139577 4.492887 3.624080 5.471832 5.749616 34 H 2.893105 4.123965 4.788848 4.170148 5.118785 35 H 4.556740 3.846060 4.094837 5.575700 4.996028 36 H 3.357633 3.005542 5.346653 4.139247 3.846871 37 H 4.534875 4.633543 4.297253 5.496376 5.577600 38 H 4.024289 2.904981 4.934040 5.079957 4.225502 39 H 3.352229 1.084116 6.617700 3.867615 2.148755 40 H 2.153071 3.866932 8.654782 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706042 4.802253 7.096295 4.396622 5.369708 43 H 7.580026 8.340406 2.220076 8.921440 9.592406 44 H 5.794193 4.896809 7.949796 6.364293 5.537630 45 H 9.253814 9.553531 2.745283 10.622323 10.893374 46 H 7.362232 6.631082 2.669138 8.618311 7.990149 47 H 11.258331 11.187219 4.656184 12.625502 12.564451 48 H 9.784744 8.841060 4.629541 11.014223 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075068 8.853521 0.000000 24 C 7.810671 2.539040 9.808380 0.000000 25 C 2.090242 7.664854 5.632444 7.934547 0.000000 26 C 8.856269 3.028204 11.109429 1.403498 9.054020 27 C 7.969829 3.776491 9.769568 1.403040 7.738105 28 C 9.891202 4.411626 12.214533 2.425657 9.875120 29 C 9.103055 4.958785 11.004299 2.426308 8.679115 30 C 10.008073 5.219716 12.172680 2.803571 9.708937 31 C 11.232468 6.624899 13.443414 4.232401 10.783068 32 H 4.949736 4.212606 4.840845 5.688375 6.038143 33 H 3.200439 3.825934 6.132690 4.648749 3.870786 34 H 2.647582 4.610458 5.110171 6.051141 4.137416 35 H 6.406700 4.867425 5.732652 4.897986 6.524116 36 H 6.152946 5.780638 4.320497 6.397103 6.580597 37 H 7.008960 4.632458 5.935249 5.357788 7.592184 38 H 3.678262 5.671212 5.128459 5.624168 3.141221 39 H 4.690870 7.285087 3.373465 7.429862 4.283895 40 H 5.049450 8.513258 2.162547 9.985740 6.330024 41 H 5.781476 9.439147 2.145188 9.847414 5.545501 42 H 1.081154 6.944898 5.170819 8.200635 3.149823 43 H 7.614237 1.080628 9.824744 2.948847 8.471839 44 H 3.135868 8.483313 6.223470 8.496747 1.081442 45 H 9.012318 2.731843 11.352541 2.165178 9.437411 46 H 7.364536 4.040696 8.865433 2.146876 7.025881 47 H 10.744842 5.071702 13.204331 3.408799 10.789362 48 H 9.426970 5.900525 11.158070 3.409678 8.775847 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453217 1.428831 32 H 6.809045 6.141435 8.077001 7.520690 8.393765 33 H 5.727773 4.960214 6.829743 6.197932 7.037596 34 H 7.077647 6.511598 8.297121 7.818460 8.629990 35 H 6.236082 4.686425 7.176637 5.873460 7.026271 36 H 7.691752 6.364665 8.751135 7.605372 8.718695 37 H 6.518102 5.549386 7.615837 6.801322 7.744509 38 H 6.947447 5.280428 7.802328 6.356097 7.549503 39 H 8.816802 7.033953 9.704075 8.110288 9.394682 40 H 11.152611 10.246965 12.390324 11.578493 12.591272 41 H 11.227053 9.502891 12.162344 10.583593 11.874615 42 H 9.177495 8.521122 10.292808 9.710238 10.540634 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614947 8.149906 10.323769 8.968811 10.031410 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354955 3.255480 0.000000 34 H 9.991082 2.608156 1.779345 0.000000 35 H 8.268186 3.059466 4.258611 4.745710 0.000000 36 H 9.998118 2.498180 4.714949 4.529438 1.776222 37 H 9.053894 2.475426 4.853184 4.878074 1.774293 38 H 8.716650 4.034417 2.596616 3.460217 3.486847 39 H 10.543847 4.313181 4.529721 4.582422 3.541091 40 H 13.949166 4.494016 6.149577 4.651184 6.446170 41 H 13.019949 5.800367 6.602956 6.118749 5.556940 42 H 11.811212 4.913826 3.583901 2.548084 6.842510 43 H 6.635636 5.145359 4.667428 5.392692 5.923642 44 H 11.008115 6.969267 4.765359 5.189587 7.119082 45 H 4.581515 6.841617 5.918630 7.088695 6.704740 46 H 4.597875 5.574045 4.486401 6.013942 3.823069 47 H 2.675311 8.954788 7.711392 9.131681 8.198064 48 H 2.675983 8.049686 6.696971 8.348000 6.086863 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819059 0.000000 39 H 3.160632 4.704100 2.417852 0.000000 40 H 4.943013 6.141598 6.058145 4.950945 0.000000 41 H 4.516489 6.284114 4.774297 2.499650 4.300042 42 H 6.419919 7.186393 4.509244 5.359056 4.690401 43 H 6.815655 5.592478 6.666637 8.346210 9.352670 44 H 7.264371 8.337991 3.665571 4.669480 7.148538 45 H 8.005235 6.735923 7.466540 9.319511 11.188409 46 H 5.530286 4.931028 4.381800 6.019706 9.493493 47 H 9.738493 8.532564 8.828281 10.760049 13.291496 48 H 7.848859 7.210324 6.450105 8.087601 11.922245 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.484549 7.609223 0.000000 44 H 5.814444 4.166837 9.292453 0.000000 45 H 11.663860 9.210721 2.258239 10.081041 0.000000 46 H 8.486106 7.979902 4.793828 7.412899 4.297529 47 H 13.212383 11.098837 4.705961 11.244883 2.453102 48 H 10.529130 10.123447 6.345216 8.946699 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689465820 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2148 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 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 0.000000454 -0.000002714 -0.000001984 2 9 0.000000417 -0.000002112 -0.000000208 3 9 0.000000084 0.000001411 0.000000367 4 8 -0.000000122 0.000001164 0.000000494 5 7 0.000000565 -0.000001248 0.000002727 6 7 0.000000027 -0.000000036 -0.000001318 7 7 -0.000000308 0.000000751 0.000003178 8 7 0.000000122 -0.000000979 0.000004653 9 7 -0.000000308 0.000002061 -0.000000639 10 6 0.000000261 0.000000169 0.000000176 11 6 0.000000191 -0.000000392 -0.000001401 12 6 0.000000279 -0.000001380 0.000001336 13 6 0.000000262 0.000000540 0.000000142 14 6 -0.000000070 0.000000933 -0.000002597 15 6 0.000000222 -0.000001166 -0.000001524 16 6 -0.000000399 -0.000000769 0.000000178 17 6 -0.000000722 0.000001863 0.000000012 18 6 0.000000287 -0.000001229 -0.000001524 19 6 0.000000005 -0.000000355 -0.000000244 20 6 -0.000000561 0.000002110 0.000000783 21 6 -0.000000276 -0.000001189 0.000003774 22 6 0.000000511 -0.000002630 -0.000001849 23 6 -0.000000232 0.000001116 0.000000071 24 6 0.000000141 -0.000000423 -0.000001318 25 6 -0.000000176 0.000000302 0.000005159 26 6 0.000000308 -0.000001252 -0.000001588 27 6 -0.000000140 0.000001040 -0.000000989 28 6 0.000000105 -0.000000649 -0.000001298 29 6 -0.000000309 0.000001605 -0.000000622 30 6 -0.000000077 0.000000887 -0.000001070 31 6 -0.000000409 0.000001458 -0.000000596 32 1 0.000000237 -0.000001155 -0.000001792 33 1 0.000000265 -0.000001365 0.000001293 34 1 0.000000329 -0.000002254 0.000000995 35 1 -0.000000277 0.000001880 -0.000002231 36 1 -0.000000235 0.000001448 -0.000002519 37 1 -0.000000059 0.000000670 -0.000003676 38 1 -0.000000461 0.000001465 0.000001778 39 1 -0.000000405 0.000002739 0.000000760 40 1 0.000000279 -0.000001232 -0.000000314 41 1 -0.000000577 0.000003295 0.000000861 42 1 0.000000395 -0.000002709 0.000003456 43 1 0.000000688 -0.000003492 -0.000002049 44 1 -0.000000332 0.000001077 0.000005716 45 1 0.000000512 -0.000002412 -0.000001953 46 1 -0.000000262 0.000001621 -0.000000655 47 1 0.000000279 -0.000001267 -0.000001599 48 1 -0.000000507 0.000002803 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005716 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000099 Search for a local minimum. Step number 212 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 212 DE= -5.05D-11 DEPred=-1.82D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.70152123D-12. 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=T Rises=F RFO-DIIS coefs: 0.35822 0.64178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73927 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 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3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 -0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 -0.00001 0.00000 -0.00001 0.01056 D103 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00001 -0.00000 -0.00001 -3.13159 D105 3.13808 0.00000 0.00000 -0.00000 0.00000 3.13808 D106 -0.00161 0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 -0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00001 0.00000 0.00001 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.127936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717563 2.571027 2 9 0 -3.569018 -1.119693 1.742120 3 9 0 -7.011752 -1.113235 -1.426497 4 8 0 -0.871377 0.273059 -1.265558 5 7 0 -2.120322 2.042579 0.712812 6 7 0 1.547395 -1.021882 0.237513 7 7 0 -1.811946 2.737047 -0.404608 8 7 0 -3.472998 3.764852 0.721309 9 7 0 8.646048 0.961580 -1.665534 10 6 0 -1.558781 -0.215592 -0.141359 11 6 0 -0.888446 -1.567470 0.262991 12 6 0 -1.430069 0.804259 1.015044 13 6 0 -3.037044 -0.461440 -0.474262 14 6 0 -0.806244 -2.524842 -0.929126 15 6 0 0.476067 -1.387621 0.873740 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518176 -0.259376 -1.770196 18 6 0 2.649622 -0.972646 1.061985 19 6 0 -5.304879 -1.123483 0.181532 20 6 0 -4.850664 -0.472850 -2.110414 21 6 0 -3.111898 2.667149 1.367506 22 6 0 2.402365 -1.318576 2.368221 23 6 0 -5.723348 -0.901790 -1.122324 24 6 0 3.944633 -0.566128 0.496868 25 6 0 -2.653384 3.757817 -0.355665 26 6 0 5.123518 -0.588455 1.258144 27 6 0 4.012538 -0.142336 -0.838912 28 6 0 6.332658 -0.196570 0.707996 29 6 0 5.216840 0.251272 -1.400582 30 6 0 6.386790 0.227282 -0.628467 31 6 0 7.632061 0.631940 -1.200402 32 1 0 -1.531294 -2.011225 1.029336 33 1 0 -0.370845 1.027304 1.166604 34 1 0 -1.849749 0.411550 1.941045 35 1 0 -0.150374 -2.115440 -1.698764 36 1 0 -1.797042 -2.688997 -1.360414 37 1 0 -0.407156 -3.490126 -0.606786 38 1 0 -1.063171 1.229308 -1.327849 39 1 0 -2.812921 0.067717 -2.525797 40 1 0 -5.990691 -1.460184 0.949711 41 1 0 -5.210860 -0.312619 -3.120340 42 1 0 -3.526557 2.297236 2.294930 43 1 0 3.085492 -1.357010 3.204652 44 1 0 -2.666581 4.519253 -1.123491 45 1 0 5.103893 -0.920153 2.290965 46 1 0 3.102750 -0.125598 -1.428292 47 1 0 7.237917 -0.218710 1.305258 48 1 0 5.258016 0.578635 -2.434078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751018 4.678951 0.000000 4 O 4.616142 4.273542 6.296977 0.000000 5 N 5.082000 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333957 8.719878 3.128347 4.803017 7 N 5.937867 4.750810 6.550337 2.774372 1.351300 8 N 7.162867 4.990998 6.397780 4.786303 2.189984 9 N 9.353282 12.851134 15.796478 9.550677 11.078800 10 C 3.865292 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678395 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419866 2.918842 14 C 3.914420 4.091811 6.383442 2.818809 5.028329 15 C 1.750525 4.145912 7.837972 3.024907 4.305044 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257451 9.977698 4.400758 5.653836 19 C 6.535785 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663985 21 C 5.965191 3.832684 6.107914 4.205309 1.342362 22 C 1.712523 6.007411 10.152224 5.143447 5.873027 23 C 7.496821 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636232 11.137371 5.196570 6.605729 25 C 7.079831 5.387875 6.623383 4.018332 2.089938 26 C 4.704441 8.722192 12.439753 6.561253 7.726120 27 C 4.975674 8.068268 11.082548 4.920082 6.692807 28 C 6.079267 9.998239 13.545096 7.484223 8.744523 29 C 6.293515 9.431195 12.304512 6.089753 7.842778 30 C 6.767552 10.322410 13.489061 7.286218 8.801436 31 C 8.192397 11.712849 14.749170 8.511257 10.037891 32 H 2.768474 2.335639 6.072307 3.304540 4.108584 33 H 3.280482 3.894756 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951599 6.939529 2.532280 5.194758 36 H 4.783733 3.902349 5.447989 3.104775 5.175962 37 H 3.818117 4.597139 7.066981 3.848512 5.940294 38 H 5.212539 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855951 40 H 6.937092 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458153 42 H 5.871825 3.461619 6.134079 4.881020 2.132005 43 H 2.447238 6.817465 11.111314 6.188434 6.698281 44 H 8.013489 6.389353 7.120200 4.612277 3.131186 45 H 4.435788 8.692550 12.674606 7.055243 7.966029 46 H 4.905847 7.453337 10.162607 3.997387 6.046966 47 H 6.778647 10.853224 14.536703 8.521243 9.645779 48 H 7.116990 9.911684 12.426780 6.247262 8.153890 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953505 2.254588 0.000000 9 N 7.612266 10.682315 12.665964 0.000000 10 C 3.231405 2.975143 4.500263 10.384959 0.000000 11 C 2.496325 4.452798 5.943368 10.050965 1.562185 12 C 3.578357 2.428357 3.609010 10.427770 1.547233 13 C 4.673093 3.425791 4.413728 11.829572 1.535099 14 C 3.026475 5.382754 7.028212 10.101647 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522446 4.315645 4.695327 12.928532 2.577940 17 C 5.502029 3.708720 4.733292 12.225794 2.548383 18 C 1.377346 5.984840 7.748963 6.865692 4.442051 19 C 6.853256 5.239069 5.248140 14.226297 3.868046 20 C 6.837350 4.737828 5.279653 13.580012 3.844457 21 C 6.049367 2.198897 1.323978 12.262039 3.605418 22 C 2.314934 6.472796 7.941880 7.775208 4.817182 23 C 7.397789 5.390299 5.499146 14.499889 4.333218 24 C 2.453921 6.697898 8.592381 5.395663 5.551376 25 C 6.390925 1.323776 1.353400 11.713747 4.126992 26 C 3.744089 7.869204 9.650884 4.833086 6.837452 27 C 2.830058 6.511842 8.586830 4.834392 5.615295 28 C 4.878652 8.728034 10.575630 3.510944 7.937038 29 C 4.215342 7.521627 9.610461 3.512008 6.907434 30 C 5.072482 8.577197 10.561805 2.592094 7.972798 31 C 6.467294 9.708452 11.697455 1.163263 9.290396 32 H 3.329280 4.968003 6.101488 10.939753 2.143730 33 H 2.956690 2.732893 4.161227 9.451438 2.160266 34 H 4.061691 3.303249 3.920119 11.111782 2.194168 35 H 2.797759 5.289829 7.174568 9.319130 2.831703 36 H 4.064222 5.509605 6.985311 11.066976 2.767778 37 H 3.259653 6.386861 7.987361 10.143921 3.502204 38 H 3.785931 1.919978 4.054048 9.718778 1.934199 39 H 5.275933 3.553409 4.964696 11.525928 2.708999 40 H 7.584331 6.075594 5.804476 15.064481 4.730885 41 H 7.579726 5.313029 5.865510 13.991210 4.713961 42 H 6.402694 3.228131 2.152452 12.870181 4.015215 43 H 3.358863 7.333005 8.684138 7.746893 5.836771 44 H 7.093243 2.103200 2.150051 11.871243 4.960903 45 H 4.108003 8.274663 9.898290 5.633974 7.127680 46 H 2.448952 5.779006 7.937056 5.653883 4.836752 47 H 5.845272 9.672650 11.442616 3.493067 8.914853 48 H 4.844354 7.665628 9.815246 3.495149 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821711 4.490065 17 C 3.572176 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450109 5.912661 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840980 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436769 22 C 3.914509 4.585310 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181654 6.530931 24 C 4.941259 5.570807 7.049672 5.332997 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146578 26 C 6.171913 6.704346 8.343389 6.610281 4.731303 27 C 5.221575 5.827106 7.066216 5.376350 4.121958 28 C 7.363542 7.832999 9.447710 7.685373 5.978774 29 C 6.584058 7.093832 8.336224 6.648807 5.507580 30 C 7.546184 8.008578 9.450226 7.707420 6.308817 31 C 8.920648 9.330600 10.749538 9.013538 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186528 3.545136 1.090927 2.745893 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948970 40 H 5.149369 5.092272 3.427713 5.616228 6.467611 41 H 5.630705 5.713422 3.427732 5.394070 7.032030 42 H 5.101408 2.874430 3.939333 6.406799 5.623073 43 H 4.948722 5.464042 7.198743 5.796340 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982573 45 H 6.359231 6.877080 8.609980 6.919084 4.862491 46 H 4.568269 5.232684 6.222543 4.613651 3.713693 47 H 8.303208 8.732965 10.430745 8.661366 6.875695 48 H 7.046911 7.528469 8.586656 6.976511 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824349 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309847 6.821771 4.537025 4.997882 22 C 6.661476 7.300768 1.373701 8.013819 8.566204 23 C 2.368844 2.386466 8.653488 1.387193 1.386322 24 C 7.920399 7.805588 1.470261 9.271654 9.174087 25 C 4.907325 4.345872 7.246301 5.580869 5.079933 26 C 9.131697 9.162860 2.511223 10.497467 10.528288 27 C 8.122980 7.588982 2.482009 9.424342 8.960039 28 C 10.328018 10.157968 3.780524 11.686258 11.536310 29 C 9.444112 8.757733 3.762024 10.728449 10.118441 30 C 10.474146 9.982421 4.273626 11.797279 11.356351 31 C 11.819734 11.200308 5.702438 13.128430 12.564517 32 H 2.737828 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624081 5.471832 5.749616 34 H 2.893106 4.123967 4.788849 4.170149 5.118786 35 H 4.556740 3.846059 4.094837 5.575699 4.996027 36 H 3.357631 3.005542 5.346653 4.139245 3.846870 37 H 4.534874 4.633542 4.297254 5.496375 5.577599 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617697 3.867615 2.148756 40 H 2.153071 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706034 4.802248 7.096299 4.396613 5.369701 43 H 7.580028 8.340405 2.220076 8.921442 9.592405 44 H 5.794191 4.896809 7.949797 6.364289 5.537628 45 H 9.253803 9.553519 2.745285 10.622315 10.893365 46 H 7.362252 6.631098 2.669138 8.618326 7.990161 47 H 11.258323 11.187208 4.656185 12.625495 12.564441 48 H 9.784761 8.841072 4.629541 11.014236 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075061 8.853521 0.000000 24 C 7.810680 2.539041 9.808380 0.000000 25 C 2.090242 7.664850 5.632440 7.934554 0.000000 26 C 8.856240 3.028204 11.109424 1.403498 9.053986 27 C 7.969885 3.776493 9.769574 1.403040 7.738167 28 C 9.891182 4.411627 12.214528 2.425657 9.875095 29 C 9.103112 4.958787 11.004304 2.426308 8.679178 30 C 10.008093 5.219718 12.172680 2.803571 9.708957 31 C 11.232492 6.624900 13.443414 4.232401 10.783091 32 H 4.949732 4.212606 4.840848 5.688375 6.038142 33 H 3.200441 3.825929 6.132690 4.648755 3.870787 34 H 2.647582 4.610455 5.110173 6.051145 4.137416 35 H 6.406699 4.867426 5.732650 4.897984 6.524118 36 H 6.152941 5.780640 4.320495 6.397101 6.580596 37 H 7.008958 4.632462 5.935247 5.357787 7.592185 38 H 3.678261 5.671208 5.128457 5.624170 3.141222 39 H 4.690868 7.285083 3.373465 7.429859 4.283896 40 H 5.049443 8.513261 2.162547 9.985743 6.330020 41 H 5.781472 9.439145 2.145188 9.847412 5.545499 42 H 1.081154 6.944896 5.170811 8.200644 3.149823 43 H 7.614237 1.080627 9.824745 2.948848 8.471836 44 H 3.135868 8.483308 6.223466 8.496753 1.081442 45 H 9.012254 2.731842 11.352534 2.165179 9.437340 46 H 7.364630 4.040699 8.865445 2.146876 7.025989 47 H 10.744800 5.071702 13.204323 3.408799 10.789313 48 H 9.427056 5.900528 11.158079 3.409678 8.775947 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520686 8.393764 33 H 5.727746 4.960262 6.829725 6.197975 7.037609 34 H 7.077627 6.511632 8.297108 7.818493 8.630001 35 H 6.236098 4.686397 7.176647 5.873434 7.026264 36 H 7.691766 6.364642 8.751145 7.605350 8.718689 37 H 6.518129 5.549349 7.615856 6.801287 7.744500 38 H 6.947427 5.280463 7.802313 6.356130 7.549511 39 H 8.816792 7.033960 9.704065 8.110294 9.394679 40 H 11.152608 10.246975 12.390322 11.578502 12.591275 41 H 11.227046 9.502894 12.162337 10.583595 11.874612 42 H 9.177469 8.521175 10.292791 9.710292 10.540655 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614910 8.149970 10.323741 8.968878 10.031430 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354971 3.255478 0.000000 34 H 9.991095 2.608153 1.779345 0.000000 35 H 8.268177 3.059467 4.258612 4.745710 0.000000 36 H 9.998110 2.498180 4.714949 4.529437 1.776222 37 H 9.053884 2.475426 4.853184 4.878072 1.774293 38 H 8.716660 4.034416 2.596617 3.460217 3.486849 39 H 10.543845 4.313182 4.529720 4.582423 3.541090 40 H 13.949170 4.494019 6.149577 4.651186 6.446169 41 H 13.019945 5.800369 6.602956 6.118750 5.556939 42 H 11.811237 4.913821 3.583904 2.548084 6.842508 43 H 6.635639 5.145358 4.667425 5.392690 5.923642 44 H 11.008139 6.969267 4.765359 5.189588 7.119086 45 H 4.581514 6.841626 5.918575 7.088653 6.704772 46 H 4.597875 5.574037 4.486483 6.014001 3.823015 47 H 2.675311 8.954793 7.711358 9.131655 8.198084 48 H 2.675983 8.049680 6.697036 8.348050 6.086822 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160633 4.704100 2.417849 0.000000 40 H 4.943010 6.141597 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419913 7.186388 4.509243 5.359053 4.690392 43 H 6.815655 5.592480 6.666634 8.346207 9.352673 44 H 7.264372 8.337993 3.665573 4.669481 7.148534 45 H 8.005266 6.735976 7.466503 9.319497 11.188404 46 H 5.530243 4.930959 4.381867 6.019722 9.493508 47 H 9.738512 8.532597 8.828255 10.760036 13.291491 48 H 7.848823 7.210269 6.450157 8.087613 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484547 7.609224 0.000000 44 H 5.814443 4.166836 9.292450 0.000000 45 H 11.663852 9.210660 2.258231 10.080967 0.000000 46 H 8.486114 7.979989 4.793833 7.413010 4.297529 47 H 13.212373 11.098799 4.705960 11.244829 2.453100 48 H 10.529134 10.123529 6.345223 8.946806 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687705492 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3451 3146. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 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 0.000000568 -0.000002851 -0.000001932 2 9 0.000000370 -0.000002047 -0.000000464 3 9 -0.000000265 0.000001367 0.000000269 4 8 -0.000000229 0.000001357 0.000000563 5 7 0.000000160 -0.000000935 0.000002793 6 7 0.000000119 -0.000000237 -0.000001337 7 7 -0.000000159 0.000000366 0.000003510 8 7 0.000000105 -0.000000907 0.000004882 9 7 -0.000000315 0.000002071 -0.000000599 10 6 -0.000000027 0.000000091 0.000000167 11 6 0.000000099 -0.000000356 -0.000001454 12 6 0.000000178 -0.000001165 0.000001277 13 6 -0.000000102 0.000000415 0.000000222 14 6 -0.000000126 0.000000978 -0.000002532 15 6 0.000000192 -0.000000978 -0.000001550 16 6 0.000000139 -0.000000659 -0.000000040 17 6 -0.000000359 0.000001848 0.000000494 18 6 0.000000272 -0.000001141 -0.000001484 19 6 0.000000075 -0.000000365 -0.000000083 20 6 -0.000000409 0.000002190 0.000000544 21 6 0.000000184 -0.000001589 0.000003647 22 6 0.000000501 -0.000002572 -0.000001894 23 6 -0.000000193 0.000001070 0.000000258 24 6 0.000000082 -0.000000477 -0.000001338 25 6 -0.000000262 0.000000354 0.000004881 26 6 0.000000286 -0.000001282 -0.000001607 27 6 -0.000000128 0.000001035 -0.000000870 28 6 0.000000167 -0.000000635 -0.000001461 29 6 -0.000000251 0.000001677 -0.000000630 30 6 -0.000000108 0.000000848 -0.000000952 31 6 -0.000000402 0.000001463 -0.000000670 32 1 0.000000259 -0.000001201 -0.000001824 33 1 0.000000221 -0.000001331 0.000001310 34 1 0.000000374 -0.000002233 0.000000939 35 1 -0.000000275 0.000001865 -0.000002228 36 1 -0.000000206 0.000001437 -0.000002522 37 1 -0.000000027 0.000000639 -0.000003690 38 1 -0.000000311 0.000001421 0.000001682 39 1 -0.000000504 0.000002705 0.000000739 40 1 0.000000234 -0.000001238 -0.000000309 41 1 -0.000000619 0.000003297 0.000000805 42 1 0.000000396 -0.000002674 0.000003379 43 1 0.000000681 -0.000003493 -0.000002033 44 1 -0.000000338 0.000001132 0.000005661 45 1 0.000000492 -0.000002444 -0.000001942 46 1 -0.000000284 0.000001653 -0.000000663 47 1 0.000000257 -0.000001292 -0.000001610 48 1 -0.000000511 0.000002820 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005661 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000022 Search for a local minimum. Step number 213 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 213 DE= 2.64D-11 DEPred=-3.13D-11 R=-8.43D-01 Trust test=-8.43D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.60836995D-13. 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=T Rises=F RFO-DIIS coefs: 0.61559 0.38441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 -0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 -0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.308017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717540 2.571036 2 9 0 -3.569023 -1.119695 1.742118 3 9 0 -7.011745 -1.113246 -1.426511 4 8 0 -0.871375 0.273065 -1.265551 5 7 0 -2.120331 2.042581 0.712815 6 7 0 1.547397 -1.021880 0.237517 7 7 0 -1.811952 2.737052 -0.404603 8 7 0 -3.473015 3.764848 0.721305 9 7 0 8.646053 0.961560 -1.665546 10 6 0 -1.558781 -0.215588 -0.141354 11 6 0 -0.888444 -1.567465 0.262998 12 6 0 -1.430076 0.804263 1.015050 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806241 -2.524838 -0.929117 15 6 0 0.476069 -1.387611 0.873746 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518171 -0.259377 -1.770198 18 6 0 2.649624 -0.972639 1.061988 19 6 0 -5.304878 -1.123490 0.181524 20 6 0 -4.850656 -0.472854 -2.110420 21 6 0 -3.111915 2.667146 1.367503 22 6 0 2.402368 -1.318558 2.368227 23 6 0 -5.723343 -0.901797 -1.122333 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653395 3.757817 -0.355664 26 6 0 5.123526 -0.588478 1.258134 27 6 0 4.012536 -0.142318 -0.838908 28 6 0 6.332667 -0.196598 0.707984 29 6 0 5.216839 0.251285 -1.400580 30 6 0 6.386794 0.227272 -0.628474 31 6 0 7.632065 0.631924 -1.200412 32 1 0 -1.531291 -2.011219 1.029344 33 1 0 -0.370853 1.027311 1.166613 34 1 0 -1.849758 0.411553 1.941049 35 1 0 -0.150372 -2.115435 -1.698757 36 1 0 -1.797039 -2.688997 -1.360404 37 1 0 -0.407149 -3.490120 -0.606777 38 1 0 -1.063171 1.229313 -1.327842 39 1 0 -2.812914 0.067719 -2.525796 40 1 0 -5.990691 -1.460192 0.949701 41 1 0 -5.210850 -0.312624 -3.120347 42 1 0 -3.526577 2.297230 2.294925 43 1 0 3.085494 -1.356983 3.204658 44 1 0 -2.666590 4.519254 -1.123490 45 1 0 5.103904 -0.920193 2.290950 46 1 0 3.102745 -0.125563 -1.428281 47 1 0 7.237930 -0.218757 1.305239 48 1 0 5.258012 0.578661 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081993 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128346 4.803026 7 N 5.937858 4.750811 6.550339 2.774373 1.351300 8 N 7.162862 4.990996 6.397775 4.786301 2.189984 9 N 9.353281 12.851143 15.796474 9.550678 11.078819 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678389 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400756 5.653844 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832681 6.107909 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143442 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137370 5.196568 6.605742 25 C 7.079823 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722203 12.439755 6.561256 7.726145 27 C 4.975674 8.068271 11.082543 4.920077 6.692809 28 C 6.079267 9.998250 13.545096 7.484226 8.744548 29 C 6.293515 9.431199 12.304507 6.089750 7.842783 30 C 6.767551 10.322418 13.489058 7.286218 8.801453 31 C 8.192396 11.712857 14.749167 8.511258 10.037909 32 H 2.768475 2.335639 6.072310 3.304541 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939520 2.532281 5.194759 36 H 4.783735 3.902343 5.447983 3.104780 5.175962 37 H 3.818123 4.597137 7.066978 3.848513 5.940294 38 H 5.212532 4.606711 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871823 3.461615 6.134071 4.881018 2.132005 43 H 2.447238 6.817472 11.111317 6.188427 6.698278 44 H 8.013481 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692564 12.674610 7.055248 7.966060 46 H 4.905846 7.453336 10.162600 3.997376 6.046955 47 H 6.778647 10.853238 14.536705 8.521248 9.645810 48 H 7.116989 9.911686 12.426772 6.247256 8.153889 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612266 10.682332 12.665990 0.000000 10 C 3.231407 2.975143 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427785 1.547233 13 C 4.673094 3.425792 4.413725 11.829573 1.535099 14 C 3.026472 5.382756 7.028210 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928535 2.577940 17 C 5.502027 3.708721 4.733288 12.225791 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226299 3.868046 20 C 6.837348 4.737830 5.279648 13.580008 3.844457 21 C 6.049377 2.198897 1.323978 12.262064 3.605417 22 C 2.314934 6.472792 7.941882 7.775208 4.817181 23 C 7.397789 5.390300 5.499142 14.499887 4.333218 24 C 2.453921 6.697906 8.592397 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713768 4.126992 26 C 3.744088 7.869225 9.650915 4.833086 6.837458 27 C 2.830058 6.511840 8.586833 4.834392 5.615294 28 C 4.878651 8.728056 10.575663 3.510944 7.937045 29 C 4.215343 7.521630 9.610468 3.512008 6.907434 30 C 5.072482 8.577211 10.561827 2.592094 7.972802 31 C 6.467294 9.708467 11.697479 1.163263 9.290400 32 H 3.329280 4.968003 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451457 2.160266 34 H 4.061701 3.303249 3.920119 11.111798 2.194169 35 H 2.797757 5.289831 7.174566 9.319125 2.831702 36 H 4.064220 5.509608 6.985308 11.066970 2.767779 37 H 3.259646 6.386863 7.987359 10.143910 3.502204 38 H 3.785933 1.919979 4.054046 9.718784 1.934198 39 H 5.275930 3.553410 4.964692 11.525923 2.708999 40 H 7.584333 6.075595 5.804473 15.064484 4.730885 41 H 7.579723 5.313031 5.865504 13.991203 4.713961 42 H 6.402706 3.228132 2.152452 12.870208 4.015213 43 H 3.358863 7.332998 8.684137 7.746892 5.836769 44 H 7.093250 2.103200 2.150051 11.871264 4.960904 45 H 4.108001 8.274691 9.898330 5.633975 7.127688 46 H 2.448954 5.778990 7.937043 5.653883 4.836746 47 H 5.845271 9.672679 11.442658 3.493067 8.914862 48 H 4.844355 7.665624 9.815245 3.495149 7.235748 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570818 7.049673 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704365 8.343393 6.610272 4.731302 27 C 5.221576 5.827110 7.066213 5.376352 4.121958 28 C 7.363541 7.833019 9.447714 7.685363 5.978773 29 C 6.584059 7.093838 8.336223 6.648807 5.507580 30 C 7.546183 8.008592 9.450227 7.707415 6.308817 31 C 8.920648 9.330615 10.749540 9.013532 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359228 6.877104 8.609986 6.919070 4.862489 46 H 4.568271 5.232677 6.222537 4.613660 3.713694 47 H 8.303206 8.732989 10.430751 8.661353 6.875694 48 H 7.046912 7.528470 8.586652 6.976515 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309843 6.821781 4.537021 4.997877 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805586 1.470261 9.271656 9.174084 25 C 4.907325 4.345871 7.246307 5.580869 5.079932 26 C 9.131704 9.162861 2.511223 10.497473 10.528287 27 C 8.122979 7.588976 2.482009 9.424341 8.960033 28 C 10.328025 10.157969 3.780524 11.686263 11.536310 29 C 9.444112 8.757728 3.762024 10.728448 10.118435 30 C 10.474150 9.982419 4.273626 11.797281 11.356347 31 C 11.819737 11.200305 5.702437 13.128432 12.564513 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624090 5.471832 5.749615 34 H 2.893107 4.123967 4.788859 4.170149 5.118786 35 H 4.556735 3.846053 4.094836 5.575692 4.996019 36 H 3.357625 3.005541 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802243 7.096312 4.396606 5.369695 43 H 7.580032 8.340403 2.220076 8.921447 9.592404 44 H 5.794191 4.896808 7.949801 6.364290 5.537628 45 H 9.253813 9.553521 2.745284 10.622324 10.893367 46 H 7.362248 6.631089 2.669138 8.618321 7.990152 47 H 11.258332 11.187210 4.656184 12.625502 12.564442 48 H 9.784759 8.841064 4.629541 11.014232 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075057 8.853523 0.000000 24 C 7.810696 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934565 0.000000 26 C 8.856270 3.028204 11.109427 1.403498 9.054011 27 C 7.969890 3.776493 9.769570 1.403040 7.738166 28 C 9.891214 4.411627 12.214530 2.425657 9.875123 29 C 9.103121 4.958786 11.004300 2.426308 8.679182 30 C 10.008115 5.219718 12.172679 2.803571 9.708974 31 C 11.232516 6.624900 13.443412 4.232401 10.783111 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200443 3.825928 6.132690 4.648769 3.870787 34 H 2.647582 4.610459 5.110173 6.051158 4.137416 35 H 6.406697 4.867428 5.732642 4.897981 6.524118 36 H 6.152937 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632463 5.935245 5.357779 7.592185 38 H 3.678260 5.671202 5.128457 5.624172 3.141222 39 H 4.690864 7.285079 3.373465 7.429855 4.283894 40 H 5.049439 8.513267 2.162547 9.985747 6.330020 41 H 5.781467 9.439143 2.145188 9.847407 5.545498 42 H 1.081154 6.944903 5.170804 8.200662 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483305 6.223467 8.496763 1.081442 45 H 9.012293 2.731843 11.352538 2.165178 9.437374 46 H 7.364620 4.040698 8.865437 2.146876 7.025973 47 H 10.744840 5.071702 13.204327 3.408799 10.789348 48 H 9.427057 5.900527 11.158072 3.409678 8.775943 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520686 8.393764 33 H 5.727770 4.960267 6.829749 6.197984 7.037626 34 H 7.077649 6.511638 8.297130 7.818501 8.630016 35 H 6.236089 4.686400 7.176638 5.873435 7.026259 36 H 7.691757 6.364644 8.751137 7.605350 8.718684 37 H 6.518112 5.549350 7.615839 6.801285 7.744490 38 H 6.947436 5.280458 7.802322 6.356128 7.549515 39 H 8.816791 7.033952 9.704063 8.110286 9.394674 40 H 11.152616 10.246974 12.390329 11.578502 12.591279 41 H 11.227044 9.502885 12.162334 10.583586 11.874606 42 H 9.177501 8.521182 10.292826 9.710303 10.540679 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614935 8.149968 10.323768 8.968880 10.031446 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255476 0.000000 34 H 9.991111 2.608151 1.779345 0.000000 35 H 8.268172 3.059467 4.258616 4.745711 0.000000 36 H 9.998106 2.498180 4.714951 4.529435 1.776223 37 H 9.053873 2.475426 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313185 4.529720 4.582423 3.541085 40 H 13.949173 4.494021 6.149578 4.651186 6.446162 41 H 13.019939 5.800372 6.602956 6.118750 5.556931 42 H 11.811263 4.913817 3.583906 2.548084 6.842505 43 H 6.635638 5.145359 4.667421 5.392693 5.923644 44 H 11.008158 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841623 5.918604 7.088680 6.704759 46 H 4.597875 5.574040 4.486477 6.013997 3.823025 47 H 2.675311 8.954790 7.711386 9.131681 8.198072 48 H 2.675983 8.049681 6.697039 8.348053 6.086827 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943002 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359048 4.690385 43 H 6.815657 5.592483 6.666626 8.346202 9.352680 44 H 7.264374 8.337994 3.665573 4.669480 7.148535 45 H 8.005252 6.735952 7.466515 9.319497 11.188413 46 H 5.530252 4.930971 4.381853 6.019711 9.493504 47 H 9.738501 8.532576 8.828267 10.760035 13.291500 48 H 7.848827 7.210273 6.450151 8.087603 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814443 4.166836 9.292443 0.000000 45 H 11.663851 9.210702 2.258235 10.081000 0.000000 46 H 8.486103 7.979982 4.793831 7.412992 4.297529 47 H 13.212371 11.098841 4.705961 11.244865 2.453101 48 H 10.529123 10.123532 6.345220 8.946799 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686314914 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3536 231. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 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 0.000000565 -0.000002853 -0.000002017 2 9 0.000000404 -0.000002049 -0.000000409 3 9 -0.000000214 0.000001375 0.000000296 4 8 -0.000000269 0.000001332 0.000000581 5 7 0.000000105 -0.000000897 0.000002769 6 7 0.000000051 -0.000000240 -0.000001389 7 7 -0.000000123 0.000000459 0.000003418 8 7 0.000000072 -0.000000932 0.000004978 9 7 -0.000000334 0.000002068 -0.000000577 10 6 0.000000033 0.000000069 0.000000169 11 6 0.000000097 -0.000000314 -0.000001456 12 6 0.000000198 -0.000001222 0.000001294 13 6 -0.000000033 0.000000443 0.000000176 14 6 -0.000000106 0.000000964 -0.000002544 15 6 0.000000214 -0.000000999 -0.000001474 16 6 0.000000027 -0.000000691 -0.000000053 17 6 -0.000000398 0.000001849 0.000000457 18 6 0.000000206 -0.000001136 -0.000001512 19 6 0.000000089 -0.000000356 -0.000000087 20 6 -0.000000442 0.000002172 0.000000602 21 6 0.000000118 -0.000001553 0.000003777 22 6 0.000000522 -0.000002602 -0.000001803 23 6 -0.000000212 0.000001084 0.000000191 24 6 0.000000152 -0.000000468 -0.000001313 25 6 -0.000000163 0.000000216 0.000004820 26 6 0.000000297 -0.000001286 -0.000001560 27 6 -0.000000163 0.000001027 -0.000000922 28 6 0.000000150 -0.000000633 -0.000001403 29 6 -0.000000247 0.000001670 -0.000000677 30 6 -0.000000074 0.000000868 -0.000000964 31 6 -0.000000375 0.000001463 -0.000000710 32 1 0.000000254 -0.000001192 -0.000001832 33 1 0.000000198 -0.000001307 0.000001315 34 1 0.000000373 -0.000002228 0.000000937 35 1 -0.000000284 0.000001859 -0.000002219 36 1 -0.000000200 0.000001442 -0.000002520 37 1 -0.000000034 0.000000649 -0.000003690 38 1 -0.000000295 0.000001446 0.000001673 39 1 -0.000000496 0.000002698 0.000000758 40 1 0.000000231 -0.000001237 -0.000000312 41 1 -0.000000609 0.000003300 0.000000805 42 1 0.000000415 -0.000002671 0.000003349 43 1 0.000000695 -0.000003491 -0.000002022 44 1 -0.000000338 0.000001151 0.000005637 45 1 0.000000481 -0.000002421 -0.000001955 46 1 -0.000000282 0.000001638 -0.000000665 47 1 0.000000261 -0.000001274 -0.000001597 48 1 -0.000000515 0.000002808 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000017 Search for a local minimum. Step number 214 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 214 DE= -3.41D-11 DEPred=-5.31D-12 R= 6.43D+00 Trust test= 6.43D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.17228310D-13. 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=T Rises=F RFO-DIIS coefs: 0.69988 0.30012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 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3.14087 D98 -0.00236 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 -0.00000 0.00000 -0.00000 0.01056 D103 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 -0.00000 -0.00000 -0.00000 -3.13158 D105 3.13808 -0.00000 0.00000 -0.00000 0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 -0.00000 0.00000 -0.00195 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.565245D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717550 2.571033 2 9 0 -3.569021 -1.119694 1.742119 3 9 0 -7.011748 -1.113242 -1.426504 4 8 0 -0.871376 0.273062 -1.265555 5 7 0 -2.120327 2.042580 0.712813 6 7 0 1.547396 -1.021881 0.237516 7 7 0 -1.811949 2.737049 -0.404607 8 7 0 -3.473006 3.764851 0.721305 9 7 0 8.646050 0.961571 -1.665539 10 6 0 -1.558781 -0.215590 -0.141356 11 6 0 -0.888445 -1.567467 0.262996 12 6 0 -1.430073 0.804261 1.015047 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806243 -2.524841 -0.929120 15 6 0 0.476068 -1.387616 0.873744 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518173 -0.259377 -1.770197 18 6 0 2.649623 -0.972642 1.061987 19 6 0 -5.304879 -1.123487 0.181527 20 6 0 -4.850660 -0.472853 -2.110417 21 6 0 -3.111906 2.667148 1.367503 22 6 0 2.402367 -1.318566 2.368224 23 6 0 -5.723345 -0.901794 -1.122329 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653389 3.757817 -0.355667 26 6 0 5.123523 -0.588472 1.258137 27 6 0 4.012536 -0.142321 -0.838908 28 6 0 6.332664 -0.196589 0.707988 29 6 0 5.216838 0.251284 -1.400580 30 6 0 6.386791 0.227277 -0.628471 31 6 0 7.632063 0.631933 -1.200407 32 1 0 -1.531293 -2.011221 1.029342 33 1 0 -0.370849 1.027308 1.166608 34 1 0 -1.849754 0.411552 1.941047 35 1 0 -0.150373 -2.115439 -1.698760 36 1 0 -1.797041 -2.688997 -1.360407 37 1 0 -0.407153 -3.490123 -0.606779 38 1 0 -1.063171 1.229310 -1.327846 39 1 0 -2.812917 0.067717 -2.525797 40 1 0 -5.990691 -1.460188 0.949706 41 1 0 -5.210855 -0.312623 -3.120344 42 1 0 -3.526567 2.297235 2.294927 43 1 0 3.085494 -1.356994 3.204655 44 1 0 -2.666585 4.519252 -1.123493 45 1 0 5.103900 -0.920183 2.290954 46 1 0 3.102746 -0.125571 -1.428284 47 1 0 7.237925 -0.218743 1.305245 48 1 0 5.258012 0.578658 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128346 4.803022 7 N 5.937863 4.750811 6.550337 2.774373 1.351300 8 N 7.162865 4.990998 6.397778 4.786302 2.189984 9 N 9.353281 12.851138 15.796475 9.550676 11.078809 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653840 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107912 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143444 5.873027 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636236 11.137370 5.196569 6.605736 25 C 7.079827 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722199 12.439754 6.561255 7.726136 27 C 4.975674 8.068269 11.082545 4.920077 6.692805 28 C 6.079267 9.998245 13.545096 7.484225 8.744538 29 C 6.293515 9.431196 12.304509 6.089750 7.842777 30 C 6.767551 10.322414 13.489059 7.286217 8.801444 31 C 8.192396 11.712853 14.749168 8.511257 10.037900 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280478 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951597 6.939524 2.532280 5.194759 36 H 4.783734 3.902346 5.447986 3.104778 5.175962 37 H 3.818119 4.597137 7.066979 3.848512 5.940294 38 H 5.212535 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461618 6.134076 4.881019 2.132005 43 H 2.447238 6.817469 11.111316 6.188430 6.698280 44 H 8.013485 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692559 12.674608 7.055247 7.966050 46 H 4.905846 7.453335 10.162602 3.997378 6.046954 47 H 6.778647 10.853232 14.536704 8.521246 9.645799 48 H 7.116990 9.911684 12.426775 6.247256 8.153884 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682323 12.665975 0.000000 10 C 3.231406 2.975143 4.500262 10.384961 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578361 2.428357 3.609010 10.427777 1.547233 13 C 4.673094 3.425791 4.413727 11.829572 1.535099 14 C 3.026473 5.382754 7.028211 10.101644 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695326 12.928533 2.577940 17 C 5.502028 3.708720 4.733290 12.225792 2.548383 18 C 1.377346 5.984842 7.748967 6.865691 4.442052 19 C 6.853257 5.239069 5.248139 14.226297 3.868046 20 C 6.837349 4.737829 5.279651 13.580009 3.844457 21 C 6.049372 2.198897 1.323978 12.262050 3.605418 22 C 2.314934 6.472794 7.941882 7.775208 4.817182 23 C 7.397789 5.390299 5.499144 14.499887 4.333218 24 C 2.453921 6.697902 8.592389 5.395663 5.551377 25 C 6.390929 1.323776 1.353400 11.713756 4.126992 26 C 3.744088 7.869217 9.650903 4.833086 6.837456 27 C 2.830058 6.511837 8.586827 4.834392 5.615293 28 C 4.878651 8.728048 10.575649 3.510944 7.937042 29 C 4.215343 7.521625 9.610460 3.512008 6.907433 30 C 5.072482 8.577203 10.561815 2.592093 7.972799 31 C 6.467294 9.708459 11.697466 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956696 2.732893 4.161228 9.451447 2.160266 34 H 4.061696 3.303249 3.920119 11.111790 2.194169 35 H 2.797758 5.289830 7.174567 9.319128 2.831703 36 H 4.064221 5.509606 6.985309 11.066973 2.767778 37 H 3.259649 6.386862 7.987360 10.143916 3.502204 38 H 3.785932 1.919978 4.054047 9.718780 1.934198 39 H 5.275931 3.553409 4.964694 11.525925 2.708999 40 H 7.584332 6.075594 5.804475 15.064482 4.730885 41 H 7.579724 5.313030 5.865507 13.991206 4.713961 42 H 6.402700 3.228132 2.152452 12.870194 4.015215 43 H 3.358863 7.333002 8.684138 7.746892 5.836770 44 H 7.093246 2.103200 2.150051 11.871252 4.960903 45 H 4.108001 8.274682 9.898316 5.633974 7.127686 46 H 2.448953 5.778991 7.937042 5.653883 4.836746 47 H 5.845272 9.672669 11.442642 3.493067 8.914858 48 H 4.844355 7.665620 9.815239 3.495149 7.235747 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450113 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585311 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570813 7.049672 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704358 8.343392 6.610275 4.731303 27 C 5.221576 5.827106 7.066214 5.376353 4.121958 28 C 7.363541 7.833011 9.447712 7.685367 5.978773 29 C 6.584059 7.093833 8.336223 6.648808 5.507580 30 C 7.546184 8.008585 9.450226 7.707418 6.308817 31 C 8.920648 9.330607 10.749538 9.013535 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616225 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939332 6.406798 5.623075 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359229 6.877096 8.609984 6.919075 4.862490 46 H 4.568271 5.232676 6.222538 4.613659 3.713694 47 H 8.303206 8.732980 10.430749 8.661358 6.875694 48 H 7.046912 7.528466 8.586653 6.976516 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821776 4.537024 4.997880 22 C 6.661479 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805586 1.470261 9.271655 9.174085 25 C 4.907325 4.345871 7.246304 5.580869 5.079932 26 C 9.131701 9.162861 2.511223 10.497471 10.528288 27 C 8.122979 7.588978 2.482009 9.424341 8.960035 28 C 10.328022 10.157969 3.780524 11.686261 11.536310 29 C 9.444111 8.757729 3.762024 10.728448 10.118437 30 C 10.474148 9.982419 4.273626 11.797280 11.356349 31 C 11.819735 11.200306 5.702437 13.128431 12.564514 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749616 34 H 2.893106 4.123967 4.788855 4.170149 5.118786 35 H 4.556737 3.846056 4.094836 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139241 3.846869 37 H 4.534873 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706032 4.802246 7.096306 4.396611 5.369699 43 H 7.580030 8.340404 2.220076 8.921445 9.592405 44 H 5.794191 4.896808 7.949799 6.364289 5.537627 45 H 9.253809 9.553521 2.745285 10.622321 10.893367 46 H 7.362248 6.631092 2.669138 8.618322 7.990154 47 H 11.258329 11.187209 4.656185 12.625499 12.564442 48 H 9.784759 8.841067 4.629541 11.014233 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075060 8.853523 0.000000 24 C 7.810688 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632440 7.934559 0.000000 26 C 8.856259 3.028204 11.109426 1.403498 9.054002 27 C 7.969884 3.776493 9.769571 1.403040 7.738162 28 C 9.891201 4.411627 12.214529 2.425657 9.875112 29 C 9.103113 4.958787 11.004301 2.426308 8.679176 30 C 10.008104 5.219718 12.172679 2.803571 9.708965 31 C 11.232503 6.624900 13.443412 4.232401 10.783100 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825929 6.132690 4.648762 3.870787 34 H 2.647582 4.610458 5.110172 6.051153 4.137416 35 H 6.406698 4.867427 5.732646 4.897982 6.524118 36 H 6.152940 5.780640 4.320491 6.397099 6.580596 37 H 7.008957 4.632462 5.935246 5.357783 7.592185 38 H 3.678261 5.671205 5.128457 5.624171 3.141222 39 H 4.690866 7.285081 3.373465 7.429856 4.283894 40 H 5.049442 8.513265 2.162547 9.985745 6.330020 41 H 5.781470 9.439144 2.145188 9.847409 5.545498 42 H 1.081154 6.944900 5.170809 8.200653 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471833 44 H 3.135867 8.483307 6.223466 8.496758 1.081442 45 H 9.012279 2.731842 11.352537 2.165178 9.437363 46 H 7.364618 4.040698 8.865439 2.146876 7.025973 47 H 10.744824 5.071702 13.204325 3.408799 10.789335 48 H 9.427051 5.900527 11.158074 3.409678 8.775938 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520686 8.393764 33 H 5.727761 4.960262 6.829740 6.197977 7.037618 34 H 7.077641 6.511633 8.297121 7.818496 8.630009 35 H 6.236092 4.686400 7.176641 5.873436 7.026262 36 H 7.691760 6.364645 8.751140 7.605351 8.718687 37 H 6.518118 5.549352 7.615846 6.801289 7.744496 38 H 6.947433 5.280458 7.802319 6.356127 7.549512 39 H 8.816792 7.033955 9.704064 8.110289 9.394676 40 H 11.152613 10.246974 12.390326 11.578502 12.591277 41 H 11.227045 9.502888 12.162335 10.583589 11.874608 42 H 9.177488 8.521175 10.292811 9.710294 10.540666 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614926 8.149964 10.323758 8.968874 10.031437 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255477 0.000000 34 H 9.991103 2.608152 1.779345 0.000000 35 H 8.268174 3.059467 4.258615 4.745710 0.000000 36 H 9.998108 2.498180 4.714950 4.529436 1.776223 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596617 3.460217 3.486849 39 H 10.543841 4.313183 4.529720 4.582423 3.541087 40 H 13.949171 4.494020 6.149578 4.651186 6.446165 41 H 13.019941 5.800371 6.602956 6.118750 5.556934 42 H 11.811249 4.913819 3.583904 2.548084 6.842507 43 H 6.635638 5.145359 4.667423 5.392692 5.923643 44 H 11.008148 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841624 5.918594 7.088671 6.704762 46 H 4.597875 5.574039 4.486475 6.013995 3.823024 47 H 2.675311 8.954791 7.711375 9.131671 8.198076 48 H 2.675983 8.049681 6.697034 8.348049 6.086828 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160634 4.704100 2.417849 0.000000 40 H 4.943005 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359051 4.690390 43 H 6.815656 5.592482 6.666630 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148534 45 H 8.005256 6.735960 7.466512 9.319497 11.188410 46 H 5.530250 4.930971 4.381855 6.019714 9.493505 47 H 9.738504 8.532584 8.828263 10.760036 13.291497 48 H 7.848828 7.210275 6.450150 8.087606 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814442 4.166836 9.292446 0.000000 45 H 11.663852 9.210687 2.258234 10.080990 0.000000 46 H 8.486107 7.979979 4.793832 7.412993 4.297529 47 H 13.212372 11.098824 4.705960 11.244852 2.453101 48 H 10.529127 10.123525 6.345221 8.946795 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687114011 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2254 2096. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0073 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 0.000000543 -0.000002837 -0.000001979 2 9 0.000000415 -0.000002069 -0.000000333 3 9 -0.000000127 0.000001387 0.000000311 4 8 -0.000000271 0.000001313 0.000000582 5 7 0.000000231 -0.000000910 0.000002679 6 7 -0.000000010 -0.000000289 -0.000001327 7 7 -0.000000184 0.000000606 0.000003348 8 7 0.000000061 -0.000000936 0.000004933 9 7 -0.000000415 0.000002026 -0.000000562 10 6 0.000000141 0.000000103 0.000000125 11 6 0.000000179 -0.000000363 -0.000001436 12 6 0.000000236 -0.000001295 0.000001287 13 6 0.000000089 0.000000485 0.000000226 14 6 -0.000000106 0.000000988 -0.000002533 15 6 0.000000251 -0.000000948 -0.000001561 16 6 -0.000000065 -0.000000710 0.000000023 17 6 -0.000000538 0.000001865 0.000000270 18 6 0.000000261 -0.000001118 -0.000001546 19 6 -0.000000020 -0.000000359 -0.000000200 20 6 -0.000000466 0.000002149 0.000000666 21 6 -0.000000063 -0.000001449 0.000003803 22 6 0.000000516 -0.000002587 -0.000001823 23 6 -0.000000187 0.000001083 0.000000187 24 6 0.000000153 -0.000000464 -0.000001308 25 6 -0.000000062 0.000000114 0.000004867 26 6 0.000000219 -0.000001295 -0.000001588 27 6 -0.000000206 0.000001003 -0.000000834 28 6 0.000000114 -0.000000698 -0.000001259 29 6 -0.000000401 0.000001672 -0.000000742 30 6 -0.000000192 0.000000821 -0.000000917 31 6 0.000000005 0.000001602 -0.000000845 32 1 0.000000232 -0.000001210 -0.000001814 33 1 0.000000217 -0.000001319 0.000001312 34 1 0.000000344 -0.000002246 0.000000972 35 1 -0.000000289 0.000001859 -0.000002216 36 1 -0.000000224 0.000001434 -0.000002530 37 1 -0.000000034 0.000000650 -0.000003692 38 1 -0.000000327 0.000001449 0.000001705 39 1 -0.000000472 0.000002712 0.000000759 40 1 0.000000260 -0.000001236 -0.000000307 41 1 -0.000000587 0.000003298 0.000000837 42 1 0.000000397 -0.000002701 0.000003394 43 1 0.000000690 -0.000003491 -0.000002021 44 1 -0.000000347 0.000001137 0.000005671 45 1 0.000000496 -0.000002429 -0.000001971 46 1 -0.000000278 0.000001653 -0.000000665 47 1 0.000000309 -0.000001283 -0.000001604 48 1 -0.000000490 0.000002831 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005671 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000046 Search for a local minimum. Step number 215 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 215 Trust test= 0.00D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.89835579D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004433 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 1.10237 D12 -3.12191 -0.00000 0.00000 -0.00001 -0.00001 -3.12191 D13 2.12292 -0.00000 0.00000 -0.00001 -0.00001 2.12291 D14 -2.07396 -0.00000 0.00000 -0.00001 -0.00001 -2.07397 D15 -0.01506 -0.00000 0.00000 -0.00001 -0.00001 -0.01507 D16 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D18 -3.11399 0.00000 0.00000 0.00000 0.00000 -3.11399 D19 0.03452 0.00000 0.00000 0.00000 0.00000 0.03453 D20 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 0.00000 0.00000 0.00000 0.00000 -3.11950 D22 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D23 -3.13452 -0.00000 0.00000 0.00000 0.00000 -3.13452 D24 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00001 -0.00001 -0.91889 D31 1.25047 -0.00000 0.00000 -0.00001 -0.00001 1.25046 D32 -2.98444 0.00000 0.00000 -0.00001 -0.00001 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00001 -0.00001 -2.98910 D34 -0.81974 -0.00000 0.00000 -0.00001 -0.00001 -0.81975 D35 1.22853 -0.00000 0.00000 -0.00001 -0.00001 1.22852 D36 1.17730 -0.00000 0.00000 -0.00001 -0.00001 1.17729 D37 -2.93653 -0.00000 0.00000 -0.00001 -0.00001 -2.93654 D38 -0.88826 0.00000 0.00000 -0.00001 -0.00001 -0.88827 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12530 0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13126 -0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00893 -0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 0.00000 -0.00001 -0.00001 1.12716 D55 -0.97565 0.00000 0.00000 -0.00001 -0.00001 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00001 -0.00001 -3.06429 D57 -1.07144 -0.00000 0.00000 -0.00000 -0.00000 -1.07145 D58 3.10893 -0.00000 0.00000 -0.00000 -0.00000 3.10892 D59 1.02030 -0.00000 0.00000 -0.00000 -0.00000 1.02029 D60 -3.11789 -0.00000 0.00000 -0.00001 -0.00001 -3.11789 D61 1.06248 -0.00000 0.00000 -0.00001 -0.00001 1.06248 D62 -1.02615 -0.00000 0.00000 -0.00001 -0.00001 -1.02615 D63 1.93419 0.00000 0.00000 -0.00002 -0.00002 1.93418 D64 -1.23864 -0.00000 0.00000 -0.00002 -0.00002 -1.23866 D65 -2.16755 -0.00000 0.00000 -0.00002 -0.00002 -2.16757 D66 0.94280 -0.00000 0.00000 -0.00002 -0.00002 0.94278 D67 -0.10384 -0.00000 0.00000 -0.00002 -0.00002 -0.10385 D68 3.00651 -0.00000 0.00000 -0.00002 -0.00002 3.00649 D69 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D72 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 0.00000 0.00000 0.00000 0.00115 D86 -3.13687 -0.00000 0.00000 0.00001 0.00001 -3.13686 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 0.00000 0.00000 0.00001 0.00001 0.00132 D89 -3.05956 0.00000 0.00000 0.00008 0.00008 -3.05948 D90 0.08259 0.00000 0.00000 0.00008 0.00008 0.08267 D91 0.08557 0.00000 0.00000 0.00008 0.00008 0.08565 D92 -3.05546 0.00000 0.00000 0.00008 0.00008 -3.05538 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 0.00001 0.00001 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00001 0.00001 -3.13157 D105 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D111 3.13347 -0.00000 0.00000 -0.00001 -0.00001 3.13346 D112 -0.00513 -0.00000 0.00000 -0.00001 -0.00001 -0.00514 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.068514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749370 -1.717491 2.571058 2 9 0 -3.569032 -1.119698 1.742116 3 9 0 -7.011731 -1.113272 -1.426539 4 8 0 -0.871370 0.273075 -1.265535 5 7 0 -2.120352 2.042586 0.712817 6 7 0 1.547402 -1.021875 0.237525 7 7 0 -1.811964 2.737059 -0.404598 8 7 0 -3.473050 3.764842 0.721288 9 7 0 8.646061 0.961522 -1.665569 10 6 0 -1.558781 -0.215581 -0.141343 11 6 0 -0.888440 -1.567453 0.263016 12 6 0 -1.430092 0.804273 1.015060 13 6 0 -3.037039 -0.461441 -0.474261 14 6 0 -0.806234 -2.524832 -0.929094 15 6 0 0.476073 -1.387591 0.873761 16 6 0 -3.968787 -0.897423 0.469180 17 6 0 -3.518160 -0.259381 -1.770201 18 6 0 2.649630 -0.972624 1.061994 19 6 0 -5.304876 -1.123504 0.181508 20 6 0 -4.850641 -0.472867 -2.110432 21 6 0 -3.111949 2.667143 1.367492 22 6 0 2.402373 -1.318517 2.368240 23 6 0 -5.723333 -0.901815 -1.122352 24 6 0 3.944642 -0.566127 0.496866 25 6 0 -2.653416 3.757817 -0.355671 26 6 0 5.123546 -0.588547 1.258109 27 6 0 4.012529 -0.142260 -0.838892 28 6 0 6.332688 -0.196676 0.707953 29 6 0 5.216832 0.251333 -1.400570 30 6 0 6.386801 0.227253 -0.628486 31 6 0 7.632073 0.631895 -1.200430 32 1 0 -1.531286 -2.011206 1.029365 33 1 0 -0.370871 1.027328 1.166632 34 1 0 -1.849779 0.411563 1.941057 35 1 0 -0.150371 -2.115429 -1.698739 36 1 0 -1.797033 -2.689000 -1.360377 37 1 0 -0.407135 -3.490110 -0.606750 38 1 0 -1.063169 1.229322 -1.327829 39 1 0 -2.812899 0.067718 -2.525794 40 1 0 -5.990692 -1.460210 0.949681 41 1 0 -5.210829 -0.312640 -3.120362 42 1 0 -3.526621 2.297225 2.294908 43 1 0 3.085500 -1.356922 3.204672 44 1 0 -2.666608 4.519253 -1.123497 45 1 0 5.103934 -0.920314 2.290908 46 1 0 3.102727 -0.125453 -1.428248 47 1 0 7.237962 -0.218890 1.305189 48 1 0 5.257995 0.578755 -2.434047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437690 0.000000 3 F 8.751031 4.678952 0.000000 4 O 4.616123 4.273542 6.296977 0.000000 5 N 5.081982 3.627419 6.201764 2.933429 0.000000 6 N 2.562443 5.333972 8.719874 3.128344 4.803045 7 N 5.937842 4.750815 6.550343 2.774373 1.351300 8 N 7.162853 4.990995 6.397767 4.786298 2.189984 9 N 9.353280 12.851159 15.796467 9.550679 11.078857 10 C 3.865283 2.899302 5.673820 1.405393 2.478764 11 C 2.834076 3.094155 6.368325 2.392552 3.840874 12 C 3.678379 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918840 14 C 3.914431 4.091799 6.383427 2.818815 5.028329 15 C 1.750526 4.145923 7.837974 3.024897 4.305048 16 C 5.229858 1.352619 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663099 18 C 2.538324 6.257472 9.977698 4.400749 5.653860 19 C 6.535798 2.334238 2.345053 4.868300 4.521904 20 C 7.404428 4.111331 2.355448 4.135805 4.663981 21 C 5.965180 3.832679 6.107900 4.205305 1.342362 22 C 1.712523 6.007432 10.152232 5.143430 5.873030 23 C 7.496831 3.590774 1.340602 4.994238 5.001881 24 C 3.979658 7.636255 11.137368 5.196565 6.605768 25 C 7.079809 5.387876 6.623381 4.018329 2.089938 26 C 4.704441 8.722230 12.439759 6.561264 7.726206 27 C 4.975673 8.068275 11.082531 4.920060 6.692800 28 C 6.079266 9.998275 13.545099 7.484234 8.744609 29 C 6.293514 9.431204 12.304494 6.089738 7.842784 30 C 6.767550 10.322434 13.489053 7.286218 8.801487 31 C 8.192396 11.712874 14.749160 8.511259 10.037946 32 H 2.768479 2.335639 6.072316 3.304541 4.108580 33 H 3.280455 3.894757 7.443636 2.595156 2.073012 34 H 3.418384 2.310881 6.349139 3.355398 2.059617 35 H 4.381672 4.951586 6.939501 2.532282 5.194758 36 H 4.783740 3.902327 5.447970 3.104792 5.175961 37 H 3.818133 4.597132 7.066972 3.848515 5.940294 38 H 5.212516 4.606713 6.393972 0.977280 2.437882 39 H 6.469515 4.494079 4.498143 2.323781 3.855947 40 H 6.937110 2.570669 2.609465 5.841141 5.225440 41 H 8.360014 5.195241 2.598711 4.755454 5.458149 42 H 5.871823 3.461609 6.134057 4.881014 2.132006 43 H 2.447239 6.817488 11.111325 6.188413 6.698275 44 H 8.013465 6.389356 7.120202 4.612276 3.131185 45 H 4.435787 8.692598 12.674619 7.055262 7.966144 46 H 4.905845 7.453328 10.162580 3.997342 6.046909 47 H 6.778647 10.853270 14.536712 8.521262 9.645891 48 H 7.116988 9.911684 12.426753 6.247237 8.153867 6 7 8 9 10 6 N 0.000000 7 N 5.082051 0.000000 8 N 6.953533 2.254588 0.000000 9 N 7.612266 10.682362 12.666039 0.000000 10 C 3.231412 2.975145 4.500259 10.384972 0.000000 11 C 2.496323 4.452800 5.943366 10.050964 1.562185 12 C 3.578385 2.428357 3.609010 10.427816 1.547233 13 C 4.673096 3.425794 4.413719 11.829576 1.535099 14 C 3.026464 5.382758 7.028206 10.101631 2.553335 15 C 1.298572 4.886927 6.493566 8.872161 2.558257 16 C 5.522453 4.315650 4.695320 12.928543 2.577940 17 C 5.502024 3.708723 4.733278 12.225785 2.548384 18 C 1.377346 5.984852 7.748992 6.865691 4.442056 19 C 6.853260 5.239075 5.248131 14.226302 3.868046 20 C 6.837343 4.737832 5.279638 13.579998 3.844457 21 C 6.049399 2.198898 1.323978 12.262113 3.605414 22 C 2.314934 6.472786 7.941888 7.775206 4.817179 23 C 7.397787 5.390304 5.499133 14.499882 4.333218 24 C 2.453921 6.697924 8.592428 5.395663 5.551384 25 C 6.390947 1.323776 1.353400 11.713807 4.126991 26 C 3.744085 7.869278 9.650992 4.833086 6.837475 27 C 2.830062 6.511820 8.586822 4.834393 5.615287 28 C 4.878649 8.728111 10.575741 3.510944 7.937061 29 C 4.215345 7.521620 9.610467 3.512009 6.907431 30 C 5.072483 8.577237 10.561870 2.592094 7.972809 31 C 6.467295 9.708496 11.697526 1.163263 9.290409 32 H 3.329279 4.968002 6.101483 10.939752 2.143731 33 H 2.956728 2.732890 4.161229 9.451495 2.160266 34 H 4.061723 3.303249 3.920119 11.111834 2.194169 35 H 2.797751 5.289832 7.174560 9.319117 2.831700 36 H 4.064214 5.509614 6.985302 11.066963 2.767781 37 H 3.259631 6.386864 7.987356 10.143889 3.502204 38 H 3.785934 1.919979 4.054044 9.718793 1.934199 39 H 5.275923 3.553410 4.964682 11.525912 2.708999 40 H 7.584337 6.075600 5.804469 15.064491 4.730885 41 H 7.579716 5.313033 5.865493 13.991187 4.713960 42 H 6.402730 3.228132 2.152453 12.870263 4.015209 43 H 3.358864 7.332984 8.684137 7.746888 5.836765 44 H 7.093261 2.103200 2.150050 11.871300 4.960903 45 H 4.107994 8.274767 9.898437 5.633976 7.127711 46 H 2.448960 5.778929 7.936986 5.653883 4.836725 47 H 5.845269 9.672753 11.442764 3.493068 8.914884 48 H 4.844359 7.665589 9.815215 3.495148 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072613 0.000000 15 C 1.505741 2.908212 3.875161 2.487552 0.000000 16 C 3.159111 3.104630 1.395821 3.821698 4.490071 17 C 3.572177 3.639926 1.397055 3.632391 4.921106 18 C 3.675612 4.450134 5.912664 4.279811 2.220806 19 C 4.439442 4.407390 2.451825 4.840964 5.828235 20 C 4.746621 4.806241 2.442609 4.686507 6.173817 21 C 4.908734 2.534391 3.631213 6.127580 5.436777 22 C 3.914510 4.585315 6.196902 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181640 6.530932 24 C 4.941257 5.570842 7.049675 5.332984 3.584387 25 C 5.644149 3.478340 4.238322 6.573627 6.146579 26 C 6.171907 6.704415 8.343405 6.610246 4.731300 27 C 5.221578 5.827107 7.066205 5.376362 4.121960 28 C 7.363537 7.833068 9.447725 7.685339 5.978771 29 C 6.584061 7.093843 8.336216 6.648813 5.507582 30 C 7.546183 8.008620 9.450230 7.707405 6.308817 31 C 8.920648 9.330645 10.749543 9.013523 7.719387 32 H 1.094284 2.817333 2.632481 2.150599 2.107747 33 H 2.795942 1.093012 3.466615 4.147222 2.575835 34 H 2.767037 1.089875 2.829397 4.236646 3.128204 35 H 2.166450 4.186532 3.545120 1.090927 2.745894 36 H 2.172283 4.240319 2.699044 1.092994 3.442680 37 H 2.164430 4.703024 4.013326 1.093136 2.718925 38 H 3.222308 2.409238 2.735584 3.784003 3.750266 39 H 3.762285 3.871991 2.130501 3.646570 4.948963 40 H 5.149368 5.092272 3.427713 5.616210 6.467618 41 H 5.630706 5.713421 3.427732 5.394061 7.032026 42 H 5.101404 2.874431 3.939318 6.406788 5.623085 43 H 4.948723 5.464039 7.198744 5.796347 3.499028 44 H 6.490939 4.461331 5.036471 7.288204 6.982571 45 H 6.359220 6.877171 8.610004 6.919030 4.862484 46 H 4.568277 5.232646 6.222516 4.613692 3.713697 47 H 8.303201 8.733051 10.430768 8.661321 6.875691 48 H 7.046916 7.528459 8.586639 6.976533 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645339 6.824344 0.000000 19 C 1.385280 2.783565 8.004510 0.000000 20 C 2.759042 1.391704 8.158928 2.425417 0.000000 21 C 3.774555 4.309833 6.821805 4.537014 4.997866 22 C 6.661489 7.300765 1.373701 8.013833 8.566203 23 C 2.368844 2.386465 8.653489 1.387192 1.386322 24 C 7.920410 7.805581 1.470261 9.271662 9.174078 25 C 4.907325 4.345867 7.246319 5.580869 5.079929 26 C 9.131721 9.162864 2.511222 10.497487 10.528288 27 C 8.122976 7.588961 2.482009 9.424335 8.960017 28 C 10.328042 10.157971 3.780523 11.686276 11.536309 29 C 9.444110 8.757713 3.762024 10.728443 10.118419 30 C 10.474157 9.982413 4.273626 11.797285 11.356339 31 C 11.819745 11.200299 5.702437 13.128436 12.564504 32 H 2.737834 3.854105 4.308105 3.968231 4.821093 33 H 4.139578 4.492886 3.624111 5.471833 5.749615 34 H 2.893106 4.123965 4.788883 4.170149 5.118785 35 H 4.556722 3.846040 4.094833 5.575676 4.996003 36 H 3.357610 3.005542 5.346647 4.139221 3.846863 37 H 4.534867 4.633541 4.297238 5.496366 5.577595 38 H 4.024289 2.904980 4.934034 5.079958 4.225502 39 H 3.352230 1.084116 6.617685 3.867615 2.148756 40 H 2.153070 3.866932 8.654797 1.083423 3.411577 41 H 3.843104 2.165849 8.928297 3.401278 1.084143 42 H 3.706018 4.802230 7.096341 4.396594 5.369680 43 H 7.580041 8.340400 2.220076 8.921458 9.592404 44 H 5.794193 4.896806 7.949809 6.364292 5.537627 45 H 9.253836 9.553530 2.745282 10.622343 10.893373 46 H 7.362233 6.631064 2.669138 8.618307 7.990127 47 H 11.258354 11.187216 4.656184 12.625520 12.564446 48 H 9.784750 8.841043 4.629541 11.014221 10.168341 21 22 23 24 25 21 C 0.000000 22 C 6.877116 0.000000 23 C 5.075048 8.853528 0.000000 24 C 7.810730 2.539040 9.808378 0.000000 25 C 2.090242 7.664845 5.632438 7.934587 0.000000 26 C 8.856346 3.028205 11.109433 1.403498 9.054076 27 C 7.969885 3.776490 9.769558 1.403040 7.738147 28 C 9.891290 4.411627 12.214535 2.425657 9.875189 29 C 9.103126 4.958784 11.004288 2.426308 8.679173 30 C 10.008159 5.219716 12.172675 2.803570 9.709007 31 C 11.232563 6.624898 13.443408 4.232401 10.783148 32 H 4.949725 4.212609 4.840856 5.688374 6.038139 33 H 3.200445 3.825929 6.132690 4.648800 3.870786 34 H 2.647583 4.610472 5.110172 6.051188 4.137415 35 H 6.406693 4.867431 5.732624 4.897974 6.524115 36 H 6.152930 5.780641 4.320477 6.397091 6.580598 37 H 7.008952 4.632463 5.935240 5.357761 7.592184 38 H 3.678258 5.671189 5.128459 5.624173 3.141220 39 H 4.690855 7.285072 3.373465 7.429845 4.283889 40 H 5.049433 8.513280 2.162547 9.985755 6.330021 41 H 5.781456 9.439140 2.145188 9.847397 5.545493 42 H 1.081154 6.944921 5.170790 8.200702 3.149823 43 H 7.614243 1.080628 9.824754 2.948847 8.471821 44 H 3.135867 8.483298 6.223467 8.496781 1.081442 45 H 9.012396 2.731845 11.352550 2.165177 9.437466 46 H 7.364574 4.040695 8.865418 2.146876 7.025908 47 H 10.744939 5.071703 13.204336 3.408799 10.789439 48 H 9.427037 5.900523 11.158055 3.409678 8.775904 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453217 1.428831 32 H 6.809043 6.141435 8.076998 7.520689 8.393763 33 H 5.727830 4.960268 6.829808 6.197993 7.037663 34 H 7.077704 6.511642 8.297183 7.818512 8.630050 35 H 6.236065 4.686413 7.176616 5.873443 7.026252 36 H 7.691734 6.364655 8.751115 7.605358 8.718677 37 H 6.518066 5.549361 7.615796 6.801290 7.744470 38 H 6.947457 5.280436 7.802344 6.356113 7.549521 39 H 8.816788 7.033932 9.704060 8.110267 9.394664 40 H 11.152632 10.246971 12.390345 11.578500 12.591286 41 H 11.227040 9.502866 12.162327 10.583566 11.874592 42 H 9.177582 8.521184 10.292907 9.710314 10.540728 43 H 2.921154 4.322638 4.257230 5.323281 5.301066 44 H 9.614997 8.149943 10.323832 8.968865 10.031476 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398406 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.355026 3.255471 0.000000 34 H 9.991146 2.608146 1.779345 0.000000 35 H 8.268164 3.059467 4.258625 4.745712 0.000000 36 H 9.998098 2.498178 4.714955 4.529430 1.776223 37 H 9.053853 2.475428 4.853189 4.878072 1.774292 38 H 8.716673 4.034416 2.596615 3.460216 3.486852 39 H 10.543829 4.313191 4.529720 4.582421 3.541074 40 H 13.949180 4.494024 6.149578 4.651186 6.446146 41 H 13.019923 5.800379 6.602955 6.118748 5.556914 42 H 11.811315 4.913811 3.583909 2.548084 6.842499 43 H 6.635635 5.145363 4.667414 5.392702 5.923650 44 H 11.008192 6.969266 4.765358 5.189587 7.119084 45 H 4.581516 6.841613 5.918682 7.088752 6.704722 46 H 4.597875 5.574047 4.486445 6.013976 3.823063 47 H 2.675311 8.954785 7.711459 9.131748 8.198043 48 H 2.675983 8.049686 6.697032 8.348049 6.086849 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986585 4.819063 0.000000 39 H 3.160645 4.704101 2.417851 0.000000 40 H 4.942982 6.141586 6.058145 4.950946 0.000000 41 H 4.516485 6.284110 4.774296 2.499650 4.300041 42 H 6.419893 7.186380 4.509239 5.359036 4.690373 43 H 6.815660 5.592488 6.666609 8.346194 9.352695 44 H 7.264378 8.337994 3.665571 4.669476 7.148538 45 H 8.005215 6.735885 7.466549 9.319499 11.188436 46 H 5.530282 4.931014 4.381802 6.019681 9.493492 47 H 9.738470 8.532520 8.828299 10.760036 13.291522 48 H 7.848847 7.210296 6.450122 8.087577 11.922246 41 42 43 44 45 41 H 0.000000 42 H 6.242844 0.000000 43 H 10.484543 7.609244 0.000000 44 H 5.814440 4.166837 9.292428 0.000000 45 H 11.663851 9.210812 2.258244 10.081090 0.000000 46 H 8.486076 7.979944 4.793825 7.412921 4.297528 47 H 13.212368 11.098946 4.705963 11.244955 2.453102 48 H 10.529097 10.123519 6.345214 8.946753 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683185527 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1275 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 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 0.000000501 -0.000002783 -0.000002040 2 9 0.000000305 -0.000002016 -0.000000650 3 9 -0.000000420 0.000001338 0.000000259 4 8 -0.000000198 0.000001320 0.000000555 5 7 -0.000000024 -0.000001068 0.000003117 6 7 0.000000382 0.000000033 -0.000001452 7 7 -0.000000109 0.000000056 0.000003694 8 7 0.000000020 -0.000000958 0.000004927 9 7 -0.000000259 0.000002111 -0.000000613 10 6 -0.000000233 0.000000054 0.000000235 11 6 -0.000000116 -0.000000247 -0.000001501 12 6 0.000000107 -0.000001001 0.000001319 13 6 -0.000000391 0.000000347 -0.000000036 14 6 -0.000000101 0.000000873 -0.000002627 15 6 0.000000169 -0.000001270 -0.000001225 16 6 0.000000244 -0.000000620 -0.000000110 17 6 -0.000000025 0.000001805 0.000000952 18 6 0.000000009 -0.000001245 -0.000001547 19 6 0.000000458 -0.000000371 0.000000297 20 6 -0.000000381 0.000002235 0.000000426 21 6 0.000000606 -0.000001731 0.000003447 22 6 0.000000603 -0.000002624 -0.000001848 23 6 -0.000000308 0.000001095 0.000000120 24 6 0.000000135 -0.000000449 -0.000001293 25 6 -0.000000464 0.000000759 0.000004845 26 6 0.000000384 -0.000001276 -0.000001541 27 6 -0.000000104 0.000001070 -0.000001066 28 6 0.000000179 -0.000000603 -0.000001409 29 6 -0.000000187 0.000001635 -0.000000613 30 6 -0.000000068 0.000000906 -0.000001044 31 6 -0.000000638 0.000001350 -0.000000578 32 1 0.000000328 -0.000001130 -0.000001851 33 1 0.000000218 -0.000001344 0.000001324 34 1 0.000000452 -0.000002199 0.000000836 35 1 -0.000000269 0.000001871 -0.000002224 36 1 -0.000000142 0.000001465 -0.000002487 37 1 -0.000000042 0.000000647 -0.000003671 38 1 -0.000000301 0.000001402 0.000001648 39 1 -0.000000535 0.000002689 0.000000742 40 1 0.000000141 -0.000001250 -0.000000332 41 1 -0.000000677 0.000003305 0.000000722 42 1 0.000000460 -0.000002597 0.000003262 43 1 0.000000671 -0.000003491 -0.000002052 44 1 -0.000000320 0.000001165 0.000005592 45 1 0.000000486 -0.000002411 -0.000001947 46 1 -0.000000260 0.000001621 -0.000000648 47 1 0.000000238 -0.000001263 -0.000001600 48 1 -0.000000526 0.000002797 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005592 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000083 Search for a local minimum. Step number 216 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 216 DE= -8.19D-12 DEPred=-1.07D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.33457424D-12. 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=T Rises=F RFO-DIIS coefs: 0.30061 0.69939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 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0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 -0.00000 0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 0.00000 2.11027 A73 2.07330 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.579961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717523 2.571043 2 9 0 -3.569027 -1.119698 1.742116 3 9 0 -7.011739 -1.113254 -1.426523 4 8 0 -0.871373 0.273071 -1.265544 5 7 0 -2.120339 2.042582 0.712819 6 7 0 1.547399 -1.021877 0.237519 7 7 0 -1.811957 2.737055 -0.404597 8 7 0 -3.473030 3.764845 0.721304 9 7 0 8.646057 0.961542 -1.665556 10 6 0 -1.558781 -0.215585 -0.141350 11 6 0 -0.888443 -1.567460 0.263004 12 6 0 -1.430082 0.804265 1.015055 13 6 0 -3.037041 -0.461440 -0.474262 14 6 0 -0.806238 -2.524835 -0.929111 15 6 0 0.476071 -1.387604 0.873750 16 6 0 -3.968787 -0.897419 0.469182 17 6 0 -3.518166 -0.259376 -1.770199 18 6 0 2.649626 -0.972633 1.061990 19 6 0 -5.304877 -1.123496 0.181516 20 6 0 -4.850650 -0.472856 -2.110425 21 6 0 -3.111929 2.667143 1.367503 22 6 0 2.402369 -1.318543 2.368231 23 6 0 -5.723339 -0.901802 -1.122342 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653404 3.757818 -0.355661 26 6 0 5.123531 -0.588491 1.258128 27 6 0 4.012536 -0.142309 -0.838907 28 6 0 6.332673 -0.196615 0.707976 29 6 0 5.216840 0.251289 -1.400581 30 6 0 6.386797 0.227263 -0.628479 31 6 0 7.632069 0.631911 -1.200420 32 1 0 -1.531289 -2.011214 1.029350 33 1 0 -0.370860 1.027316 1.166622 34 1 0 -1.849766 0.411554 1.941053 35 1 0 -0.150371 -2.115431 -1.698752 36 1 0 -1.797036 -2.688995 -1.360397 37 1 0 -0.407144 -3.490115 -0.606770 38 1 0 -1.063171 1.229319 -1.327835 39 1 0 -2.812908 0.067722 -2.525795 40 1 0 -5.990692 -1.460200 0.949691 41 1 0 -5.210842 -0.312625 -3.120353 42 1 0 -3.526595 2.297225 2.294922 43 1 0 3.085496 -1.356962 3.204662 44 1 0 -2.666598 4.519255 -1.123486 45 1 0 5.103911 -0.920213 2.290942 46 1 0 3.102743 -0.125545 -1.428276 47 1 0 7.237938 -0.218784 1.305227 48 1 0 5.258010 0.578672 -2.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437684 0.000000 3 F 8.751025 4.678951 0.000000 4 O 4.616130 4.273542 6.296977 0.000000 5 N 5.081988 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333966 8.719876 3.128345 4.803033 7 N 5.937851 4.750812 6.550340 2.774374 1.351300 8 N 7.162857 4.990995 6.397771 4.786300 2.189984 9 N 9.353281 12.851150 15.796471 9.550679 11.078836 10 C 3.865286 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678384 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914427 4.091804 6.383433 2.818813 5.028329 15 C 1.750525 4.145919 7.837973 3.024901 4.305046 16 C 5.229853 1.352618 3.591635 3.738088 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257463 9.977698 4.400753 5.653850 19 C 6.535792 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355448 4.135805 4.663983 21 C 5.965183 3.832680 6.107905 4.205307 1.342362 22 C 1.712523 6.007423 10.152229 5.143437 5.873027 23 C 7.496827 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636246 11.137369 5.196567 6.605752 25 C 7.079816 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722212 12.439755 6.561256 7.726161 27 C 4.975674 8.068275 11.082539 4.920074 6.692815 28 C 6.079266 9.998259 13.545097 7.484227 8.744566 29 C 6.293515 9.431203 12.304503 6.089748 7.842792 30 C 6.767551 10.322424 13.489056 7.286218 8.801468 31 C 8.192396 11.712864 14.749164 8.511259 10.037925 32 H 2.768477 2.335639 6.072313 3.304541 4.108581 33 H 3.280465 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381667 4.951592 6.939513 2.532282 5.194759 36 H 4.783738 3.902336 5.447978 3.104785 5.175961 37 H 3.818127 4.597134 7.066975 3.848514 5.940294 38 H 5.212525 4.606712 6.393970 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323781 3.855949 40 H 6.937102 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458151 42 H 5.871822 3.461612 6.134065 4.881017 2.132005 43 H 2.447239 6.817478 11.111320 6.188421 6.698276 44 H 8.013474 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692574 12.674612 7.055248 7.966079 46 H 4.905846 7.453337 10.162594 3.997370 6.046954 47 H 6.778647 10.853248 14.536706 8.521250 9.645832 48 H 7.116989 9.911689 12.426766 6.247254 8.153895 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953522 2.254588 0.000000 9 N 7.612266 10.682346 12.666013 0.000000 10 C 3.231409 2.975144 4.500260 10.384968 0.000000 11 C 2.496324 4.452800 5.943367 10.050964 1.562185 12 C 3.578373 2.428357 3.609010 10.427799 1.547233 13 C 4.673095 3.425793 4.413722 11.829575 1.535099 14 C 3.026469 5.382757 7.028208 10.101636 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522451 4.315647 4.695322 12.928539 2.577940 17 C 5.502026 3.708722 4.733283 12.225789 2.548384 18 C 1.377346 5.984847 7.748979 6.865691 4.442054 19 C 6.853259 5.239072 5.248133 14.226300 3.868046 20 C 6.837346 4.737831 5.279643 13.580004 3.844457 21 C 6.049386 2.198898 1.323978 12.262086 3.605416 22 C 2.314934 6.472789 7.941884 7.775208 4.817180 23 C 7.397788 5.390301 5.499137 14.499885 4.333218 24 C 2.453921 6.697913 8.592409 5.395663 5.551381 25 C 6.390938 1.323776 1.353400 11.713787 4.126991 26 C 3.744087 7.869238 9.650936 4.833086 6.837462 27 C 2.830059 6.511842 8.586840 4.834392 5.615295 28 C 4.878651 8.728072 10.575687 3.510944 7.937049 29 C 4.215343 7.521636 9.610479 3.512008 6.907436 30 C 5.072482 8.577223 10.561846 2.592094 7.972805 31 C 6.467294 9.708481 11.697501 1.163263 9.290404 32 H 3.329280 4.968002 6.101484 10.939752 2.143730 33 H 2.956712 2.732892 4.161229 9.451473 2.160266 34 H 4.061709 3.303249 3.920119 11.111814 2.194169 35 H 2.797754 5.289833 7.174564 9.319121 2.831702 36 H 4.064217 5.509610 6.985305 11.066966 2.767779 37 H 3.259641 6.386864 7.987357 10.143901 3.502204 38 H 3.785933 1.919979 4.054046 9.718789 1.934198 39 H 5.275927 3.553410 4.964688 11.525918 2.708999 40 H 7.584334 6.075597 5.804470 15.064487 4.730885 41 H 7.579720 5.313031 5.865499 13.991196 4.713961 42 H 6.402715 3.228132 2.152452 12.870232 4.015212 43 H 3.358863 7.332992 8.684137 7.746891 5.836767 44 H 7.093254 2.103200 2.150050 11.871282 4.960903 45 H 4.107999 8.274707 9.898356 5.633975 7.127693 46 H 2.448955 5.778986 7.937041 5.653883 4.836744 47 H 5.845271 9.672698 11.442688 3.493068 8.914867 48 H 4.844356 7.665626 9.815251 3.495149 7.235749 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072616 0.000000 15 C 1.505741 2.908209 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821703 4.490068 17 C 3.572177 3.639927 1.397055 3.632394 4.921107 18 C 3.675613 4.450123 5.912663 4.279815 2.220806 19 C 4.439442 4.407390 2.451825 4.840971 5.828233 20 C 4.746622 4.806241 2.442609 4.686511 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436773 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181646 6.530932 24 C 4.941258 5.570827 7.049674 5.332990 3.584387 25 C 5.644149 3.478340 4.238322 6.573628 6.146579 26 C 6.171910 6.704379 8.343396 6.610265 4.731302 27 C 5.221576 5.827116 7.066212 5.376351 4.121959 28 C 7.363540 7.833034 9.447717 7.685357 5.978773 29 C 6.584059 7.093846 8.336222 6.648805 5.507581 30 C 7.546183 8.008604 9.450229 7.707410 6.308817 31 C 8.920648 9.330628 10.749541 9.013528 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829397 4.236646 3.128198 35 H 2.166450 4.186530 3.545127 1.090927 2.745893 36 H 2.172283 4.240318 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409238 2.735583 3.784001 3.750270 39 H 3.762285 3.871992 2.130501 3.646570 4.948966 40 H 5.149368 5.092272 3.427713 5.616218 6.467616 41 H 5.630706 5.713422 3.427732 5.394065 7.032028 42 H 5.101405 2.874431 3.939324 6.406792 5.623080 43 H 4.948722 5.464040 7.198744 5.796344 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359226 6.877120 8.609990 6.919062 4.862488 46 H 4.568272 5.232678 6.222533 4.613664 3.713695 47 H 8.303205 8.733006 10.430755 8.661345 6.875693 48 H 7.046913 7.528476 8.586650 6.976515 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645334 6.824346 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158930 2.425417 0.000000 21 C 3.774558 4.309839 6.821790 4.537018 4.997873 22 C 6.661483 7.300766 1.373701 8.013827 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805584 1.470261 9.271658 9.174082 25 C 4.907324 4.345869 7.246311 5.580868 5.079930 26 C 9.131709 9.162861 2.511223 10.497477 10.528287 27 C 8.122980 7.588972 2.482009 9.424340 8.960028 28 C 10.328030 10.157968 3.780524 11.686267 11.536308 29 C 9.444113 8.757724 3.762024 10.728448 10.118430 30 C 10.474153 9.982416 4.273626 11.797283 11.356344 31 C 11.819741 11.200303 5.702437 13.128434 12.564510 32 H 2.737832 3.854101 4.308105 3.968228 4.821089 33 H 4.139578 4.492887 3.624098 5.471833 5.749615 34 H 2.893106 4.123966 4.788868 4.170149 5.118786 35 H 4.556730 3.846049 4.094834 5.575686 4.996014 36 H 3.357619 3.005542 5.346650 4.139231 3.846866 37 H 4.534870 4.633541 4.297246 5.496369 5.577596 38 H 4.024288 2.904978 4.934036 5.079956 4.225500 39 H 3.352230 1.084116 6.617690 3.867615 2.148756 40 H 2.153070 3.866932 8.654792 1.083423 3.411577 41 H 3.843104 2.165849 8.928301 3.401278 1.084143 42 H 3.706024 4.802238 7.096323 4.396601 5.369689 43 H 7.580035 8.340402 2.220076 8.921451 9.592404 44 H 5.794191 4.896807 7.949804 6.364290 5.537626 45 H 9.253819 9.553522 2.745284 10.622329 10.893367 46 H 7.362246 6.631083 2.669138 8.618319 7.990145 47 H 11.258339 11.187210 4.656184 12.625508 12.564442 48 H 9.784759 8.841059 4.629541 11.014230 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075053 8.853525 0.000000 24 C 7.810709 2.539041 9.808379 0.000000 25 C 2.090242 7.664846 5.632438 7.934574 0.000000 26 C 8.856292 3.028205 11.109428 1.403498 9.054028 27 C 7.969897 3.776492 9.769567 1.403040 7.738170 28 C 9.891237 4.411627 12.214531 2.425657 9.875142 29 C 9.103132 4.958786 11.004296 2.426308 8.679190 30 C 10.008134 5.219717 12.172677 2.803571 9.708989 31 C 11.232537 6.624899 13.443411 4.232401 10.783129 32 H 4.949727 4.212608 4.840853 5.688374 6.038140 33 H 3.200444 3.825928 6.132690 4.648781 3.870787 34 H 2.647583 4.610463 5.110172 6.051170 4.137416 35 H 6.406696 4.867429 5.732636 4.897978 6.524118 36 H 6.152934 5.780641 4.320484 6.397095 6.580597 37 H 7.008954 4.632464 5.935243 5.357773 7.592185 38 H 3.678260 5.671196 5.128457 5.624172 3.141221 39 H 4.690860 7.285076 3.373465 7.429850 4.283892 40 H 5.049436 8.513272 2.162547 9.985750 6.330020 41 H 5.781462 9.439142 2.145188 9.847403 5.545495 42 H 1.081154 6.944909 5.170798 8.200678 3.149823 43 H 7.614240 1.080627 9.824750 2.948848 8.471827 44 H 3.135867 8.483302 6.223466 8.496770 1.081442 45 H 9.012318 2.731843 11.352541 2.165178 9.437394 46 H 7.364620 4.040697 8.865432 2.146876 7.025968 47 H 10.744868 5.071702 13.204329 3.408799 10.789372 48 H 9.427065 5.900526 11.158067 3.409678 8.775946 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141432 8.077001 7.520687 8.393763 33 H 5.727787 4.960276 6.829767 6.197995 7.037642 34 H 7.077665 6.511645 8.297147 7.818511 8.630030 35 H 6.236083 4.686400 7.176632 5.873433 7.026255 36 H 7.691752 6.364644 8.751131 7.605349 8.718680 37 H 6.518101 5.549348 7.615827 6.801282 7.744482 38 H 6.947439 5.280456 7.802327 6.356128 7.549519 39 H 8.816788 7.033946 9.704060 8.110280 9.394670 40 H 11.152621 10.246975 12.390334 11.578503 12.591282 41 H 11.227041 9.502879 12.162330 10.583579 11.874600 42 H 9.177525 8.521192 10.292851 9.710316 10.540700 43 H 2.921152 4.322642 4.257229 5.323285 5.301069 44 H 9.614950 8.149970 10.323786 8.968886 10.031460 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.355005 3.255474 0.000000 34 H 9.991126 2.608148 1.779345 0.000000 35 H 8.268167 3.059467 4.258620 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529433 1.776223 37 H 9.053865 2.475427 4.853187 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460216 3.486851 39 H 10.543835 4.313187 4.529720 4.582422 3.541081 40 H 13.949176 4.494022 6.149578 4.651186 6.446156 41 H 13.019933 5.800375 6.602955 6.118750 5.556925 42 H 11.811285 4.913814 3.583907 2.548084 6.842503 43 H 6.635638 5.145360 4.667418 5.392696 5.923646 44 H 11.008175 6.969266 4.765359 5.189587 7.119086 45 H 4.581515 6.841621 5.918622 7.088699 6.704751 46 H 4.597875 5.574041 4.486480 6.014000 3.823029 47 H 2.675311 8.954789 7.711406 9.131701 8.198065 48 H 2.675983 8.049682 6.697048 8.348061 6.086828 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986578 4.819062 0.000000 39 H 3.160639 4.704101 2.417849 0.000000 40 H 4.942994 6.141590 6.058144 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419900 7.186382 4.509241 5.359043 4.690380 43 H 6.815658 5.592485 6.666619 8.346199 9.352686 44 H 7.264375 8.337994 3.665572 4.669478 7.148535 45 H 8.005244 6.735938 7.466520 9.319495 11.188420 46 H 5.530255 4.930975 4.381846 6.019703 9.493503 47 H 9.738493 8.532562 8.828274 10.760033 13.291507 48 H 7.848828 7.210273 6.450150 8.087596 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.484545 7.609235 0.000000 44 H 5.814441 4.166836 9.292437 0.000000 45 H 11.663850 9.210730 2.258237 10.081019 0.000000 46 H 8.486095 7.979983 4.793830 7.412986 4.297529 47 H 13.212368 11.098872 4.705961 11.244888 2.453101 48 H 10.529115 10.123541 6.345219 8.946801 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684885615 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 458. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 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 0.000000577 -0.000002853 -0.000001996 2 9 0.000000389 -0.000002050 -0.000000413 3 9 -0.000000260 0.000001372 0.000000283 4 8 -0.000000281 0.000001358 0.000000573 5 7 0.000000073 -0.000000872 0.000002786 6 7 0.000000142 -0.000000239 -0.000001390 7 7 -0.000000159 0.000000355 0.000003561 8 7 0.000000016 -0.000000872 0.000004981 9 7 -0.000000311 0.000002071 -0.000000594 10 6 -0.000000022 0.000000076 0.000000213 11 6 0.000000058 -0.000000307 -0.000001471 12 6 0.000000176 -0.000001159 0.000001292 13 6 -0.000000101 0.000000412 0.000000173 14 6 -0.000000116 0.000000979 -0.000002538 15 6 0.000000146 -0.000001008 -0.000001455 16 6 0.000000102 -0.000000644 -0.000000161 17 6 -0.000000305 0.000001842 0.000000581 18 6 0.000000232 -0.000001130 -0.000001494 19 6 0.000000111 -0.000000363 -0.000000046 20 6 -0.000000423 0.000002187 0.000000546 21 6 0.000000281 -0.000001679 0.000003686 22 6 0.000000524 -0.000002585 -0.000001850 23 6 -0.000000220 0.000001066 0.000000251 24 6 0.000000115 -0.000000469 -0.000001346 25 6 -0.000000160 0.000000291 0.000004759 26 6 0.000000292 -0.000001284 -0.000001598 27 6 -0.000000142 0.000001025 -0.000000871 28 6 0.000000178 -0.000000627 -0.000001455 29 6 -0.000000251 0.000001678 -0.000000649 30 6 -0.000000093 0.000000854 -0.000000934 31 6 -0.000000416 0.000001454 -0.000000680 32 1 0.000000279 -0.000001203 -0.000001836 33 1 0.000000186 -0.000001324 0.000001314 34 1 0.000000399 -0.000002215 0.000000903 35 1 -0.000000281 0.000001856 -0.000002222 36 1 -0.000000196 0.000001438 -0.000002523 37 1 -0.000000027 0.000000634 -0.000003690 38 1 -0.000000282 0.000001422 0.000001666 39 1 -0.000000512 0.000002700 0.000000738 40 1 0.000000224 -0.000001236 -0.000000322 41 1 -0.000000623 0.000003301 0.000000788 42 1 0.000000403 -0.000002659 0.000003355 43 1 0.000000682 -0.000003494 -0.000002031 44 1 -0.000000347 0.000001159 0.000005639 45 1 0.000000485 -0.000002439 -0.000001941 46 1 -0.000000282 0.000001650 -0.000000664 47 1 0.000000251 -0.000001286 -0.000001612 48 1 -0.000000510 0.000002819 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000019 Search for a local minimum. Step number 217 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 217 DE= 1.32D-11 DEPred=-2.58D-11 R=-5.11D-01 Trust test=-5.11D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.07422694D-13. 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=T Rises=F RFO-DIIS coefs: 0.75956 0.24044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.270971D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717537 2.571040 2 9 0 -3.569022 -1.119690 1.742121 3 9 0 -7.011746 -1.113250 -1.426507 4 8 0 -0.871374 0.273059 -1.265553 5 7 0 -2.120330 2.042582 0.712807 6 7 0 1.547396 -1.021880 0.237519 7 7 0 -1.811950 2.737049 -0.404614 8 7 0 -3.473012 3.764852 0.721291 9 7 0 8.646050 0.961569 -1.665542 10 6 0 -1.558781 -0.215590 -0.141354 11 6 0 -0.888445 -1.567465 0.263003 12 6 0 -1.430075 0.804265 1.015046 13 6 0 -3.037043 -0.461442 -0.474261 14 6 0 -0.806242 -2.524843 -0.929110 15 6 0 0.476069 -1.387611 0.873749 16 6 0 -3.968786 -0.897416 0.469188 17 6 0 -3.518171 -0.259382 -1.770197 18 6 0 2.649624 -0.972639 1.061990 19 6 0 -5.304878 -1.123489 0.181527 20 6 0 -4.850657 -0.472860 -2.110419 21 6 0 -3.111912 2.667151 1.367494 22 6 0 2.402368 -1.318555 2.368229 23 6 0 -5.723344 -0.901800 -1.122331 24 6 0 3.944635 -0.566127 0.496868 25 6 0 -2.653392 3.757815 -0.355679 26 6 0 5.123531 -0.588511 1.258125 27 6 0 4.012529 -0.142284 -0.838897 28 6 0 6.332672 -0.196629 0.707975 29 6 0 5.216831 0.251321 -1.400568 30 6 0 6.386792 0.227276 -0.628471 31 6 0 7.632063 0.631931 -1.200409 32 1 0 -1.531292 -2.011217 1.029350 33 1 0 -0.370852 1.027313 1.166609 34 1 0 -1.849758 0.411559 1.941046 35 1 0 -0.150372 -2.115443 -1.698751 36 1 0 -1.797040 -2.689002 -1.360397 37 1 0 -0.407151 -3.490124 -0.606766 38 1 0 -1.063170 1.229308 -1.327847 39 1 0 -2.812914 0.067710 -2.525797 40 1 0 -5.990691 -1.460189 0.949706 41 1 0 -5.210851 -0.312633 -3.120346 42 1 0 -3.526574 2.297240 2.294917 43 1 0 3.085495 -1.356976 3.204660 44 1 0 -2.666587 4.519249 -1.123507 45 1 0 5.103914 -0.920255 2.290931 46 1 0 3.102733 -0.125504 -1.428262 47 1 0 7.237939 -0.218813 1.305222 48 1 0 5.257999 0.578725 -2.434051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081996 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128346 4.803024 7 N 5.937861 4.750812 6.550339 2.774372 1.351300 8 N 7.162865 4.990998 6.397777 4.786301 2.189984 9 N 9.353280 12.851140 15.796473 9.550676 11.078811 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678392 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837972 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481341 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977698 4.400755 5.653843 19 C 6.535789 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007417 10.152227 5.143442 5.873029 23 C 7.496825 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636239 11.137370 5.196568 6.605740 25 C 7.079825 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722207 12.439756 6.561261 7.726160 27 C 4.975673 8.068265 11.082540 4.920067 6.692786 28 C 6.079266 9.998252 13.545098 7.484230 8.744559 29 C 6.293514 9.431193 12.304504 6.089742 7.842761 30 C 6.767551 10.322416 13.489057 7.286216 8.801447 31 C 8.192395 11.712855 14.749166 8.511256 10.037903 32 H 2.768476 2.335638 6.072310 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951595 6.939521 2.532281 5.194759 36 H 4.783735 3.902343 5.447983 3.104780 5.175962 37 H 3.818121 4.597136 7.066978 3.848513 5.940294 38 H 5.212533 4.606712 6.393971 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755455 5.458152 42 H 5.871826 3.461618 6.134074 4.881018 2.132005 43 H 2.447239 6.817472 11.111318 6.188428 6.698279 44 H 8.013483 6.389355 7.120200 4.612276 3.131186 45 H 4.435787 8.692571 12.674612 7.055257 7.966089 46 H 4.905846 7.453326 10.162595 3.997357 6.046914 47 H 6.778647 10.853243 14.536708 8.521255 9.645831 48 H 7.116989 9.911677 12.426768 6.247243 8.153854 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682324 12.665979 0.000000 10 C 3.231406 2.975143 4.500261 10.384961 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427780 1.547233 13 C 4.673094 3.425791 4.413726 11.829572 1.535099 14 C 3.026472 5.382755 7.028211 10.101644 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928534 2.577940 17 C 5.502027 3.708720 4.733288 12.225790 2.548383 18 C 1.377346 5.984843 7.748971 6.865691 4.442052 19 C 6.853257 5.239071 5.248139 14.226297 3.868046 20 C 6.837348 4.737829 5.279649 13.580007 3.844457 21 C 6.049376 2.198897 1.323978 12.262054 3.605417 22 C 2.314934 6.472794 7.941884 7.775207 4.817182 23 C 7.397788 5.390300 5.499143 14.499886 4.333219 24 C 2.453921 6.697904 8.592394 5.395662 5.551378 25 C 6.390931 1.323776 1.353400 11.713758 4.126991 26 C 3.744087 7.869241 9.650933 4.833086 6.837463 27 C 2.830060 6.511814 8.586805 4.834392 5.615286 28 C 4.878650 8.728069 10.575676 3.510944 7.937049 29 C 4.215344 7.521605 9.610440 3.512008 6.907427 30 C 5.072482 8.577205 10.561819 2.592093 7.972800 31 C 6.467294 9.708460 11.697470 1.163263 9.290398 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956701 2.732892 4.161228 9.451451 2.160266 34 H 4.061700 3.303249 3.920119 11.111794 2.194169 35 H 2.797756 5.289830 7.174566 9.319128 2.831702 36 H 4.064220 5.509607 6.985308 11.066973 2.767778 37 H 3.259647 6.386862 7.987359 10.143915 3.502204 38 H 3.785931 1.919978 4.054046 9.718779 1.934199 39 H 5.275929 3.553409 4.964692 11.525922 2.708999 40 H 7.584332 6.075596 5.804476 15.064482 4.730885 41 H 7.579723 5.313030 5.865505 13.991203 4.713961 42 H 6.402704 3.228132 2.152452 12.870199 4.015214 43 H 3.358864 7.332999 8.684138 7.746889 5.836769 44 H 7.093247 2.103200 2.150051 11.871253 4.960903 45 H 4.107998 8.274722 9.898366 5.633975 7.127697 46 H 2.448957 5.778943 7.936994 5.653883 4.836730 47 H 5.845270 9.672702 11.442685 3.493067 8.914868 48 H 4.844357 7.665583 9.815200 3.495149 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840975 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570817 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146578 26 C 6.171910 6.704377 8.343397 6.610263 4.731301 27 C 5.221577 5.827092 7.066207 5.376363 4.121959 28 C 7.363540 7.833028 9.447717 7.685357 5.978772 29 C 6.584060 7.093822 8.336217 6.648817 5.507581 30 C 7.546184 8.008588 9.450226 7.707417 6.308817 31 C 8.920648 9.330610 10.749538 9.013535 7.719387 32 H 1.094283 2.817336 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735584 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149368 5.092273 3.427713 5.616222 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939330 6.406796 5.623077 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877127 8.609993 6.919054 4.862487 46 H 4.568274 5.232646 6.222525 4.613683 3.713696 47 H 8.303204 8.733005 10.430757 8.661343 6.875693 48 H 7.046915 7.528445 8.586643 6.976532 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309843 6.821781 4.537023 4.997878 22 C 6.661481 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805585 1.470261 9.271656 9.174084 25 C 4.907325 4.345870 7.246306 5.580870 5.079932 26 C 9.131707 9.162864 2.511223 10.497475 10.528290 27 C 8.122974 7.588971 2.482009 9.424336 8.960029 28 C 10.328028 10.157971 3.780523 11.686265 11.536312 29 C 9.444107 8.757723 3.762024 10.728444 10.118431 30 C 10.474148 9.982418 4.273626 11.797280 11.356347 31 C 11.819736 11.200304 5.702437 13.128431 12.564512 32 H 2.737829 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624090 5.471833 5.749616 34 H 2.893106 4.123966 4.788860 4.170149 5.118785 35 H 4.556735 3.846054 4.094835 5.575693 4.996020 36 H 3.357625 3.005542 5.346651 4.139238 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802244 7.096312 4.396609 5.369696 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896807 7.949800 6.364290 5.537627 45 H 9.253819 9.553527 2.745283 10.622328 10.893371 46 H 7.362238 6.631080 2.669138 8.618314 7.990145 47 H 11.258337 11.187214 4.656184 12.625506 12.564446 48 H 9.784751 8.841057 4.629541 11.014226 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075058 8.853524 0.000000 24 C 7.810694 2.539040 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934563 0.000000 26 C 8.856287 3.028205 11.109429 1.403498 9.054029 27 C 7.969864 3.776491 9.769566 1.403040 7.738138 28 C 9.891226 4.411626 12.214532 2.425657 9.875137 29 C 9.103096 4.958785 11.004296 2.426308 8.679154 30 C 10.008108 5.219717 12.172678 2.803570 9.708967 31 C 11.232508 6.624899 13.443411 4.232401 10.783102 32 H 4.949730 4.212607 4.840850 5.688374 6.038140 33 H 3.200442 3.825930 6.132690 4.648767 3.870787 34 H 2.647583 4.610461 5.110172 6.051158 4.137416 35 H 6.406698 4.867427 5.732643 4.897981 6.524117 36 H 6.152938 5.780640 4.320489 6.397098 6.580596 37 H 7.008956 4.632462 5.935245 5.357780 7.592184 38 H 3.678260 5.671203 5.128457 5.624170 3.141221 39 H 4.690864 7.285080 3.373465 7.429854 4.283893 40 H 5.049442 8.513267 2.162546 9.985746 6.330021 41 H 5.781467 9.439144 2.145188 9.847407 5.545497 42 H 1.081154 6.944905 5.170806 8.200660 3.149823 43 H 7.614239 1.080627 9.824748 2.948847 8.471831 44 H 3.135867 8.483306 6.223466 8.496760 1.081442 45 H 9.012326 2.731843 11.352542 2.165178 9.437409 46 H 7.364576 4.040697 8.865431 2.146876 7.025922 47 H 10.744863 5.071702 13.204330 3.408799 10.789374 48 H 9.427018 5.900525 11.158067 3.409678 8.775897 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727784 4.960246 6.829759 6.197965 7.037622 34 H 7.077660 6.511623 8.297138 7.818487 8.630013 35 H 6.236080 4.686412 7.176632 5.873446 7.026261 36 H 7.691750 6.364654 8.751131 7.605360 8.718686 37 H 6.518099 5.549368 7.615830 6.801302 7.744494 38 H 6.947445 5.280441 7.802329 6.356112 7.549511 39 H 8.816794 7.033947 9.704066 8.110282 9.394674 40 H 11.152618 10.246970 12.390331 11.578498 12.591278 41 H 11.227046 9.502882 12.162336 10.583584 11.874605 42 H 9.177517 8.521159 10.292837 9.710280 10.540672 43 H 2.921152 4.322641 4.257229 5.323283 5.301067 44 H 9.614953 8.149938 10.323783 8.968849 10.031438 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354983 3.255476 0.000000 34 H 9.991107 2.608151 1.779345 0.000000 35 H 8.268174 3.059467 4.258616 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053878 2.475426 4.853186 4.878072 1.774293 38 H 8.716661 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313184 4.529720 4.582422 3.541086 40 H 13.949172 4.494020 6.149578 4.651186 6.446162 41 H 13.019938 5.800372 6.602956 6.118749 5.556932 42 H 11.811254 4.913818 3.583905 2.548084 6.842506 43 H 6.635636 5.145360 4.667422 5.392694 5.923644 44 H 11.008149 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841619 5.918631 7.088702 6.704742 46 H 4.597875 5.574044 4.486440 6.013971 3.823051 47 H 2.675311 8.954789 7.711404 9.131696 8.198061 48 H 2.675982 8.049685 6.697011 8.348032 6.086846 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943002 6.141593 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690388 43 H 6.815657 5.592483 6.666627 8.346203 9.352681 44 H 7.264372 8.337993 3.665572 4.669478 7.148536 45 H 8.005237 6.735927 7.466532 9.319502 11.188417 46 H 5.530271 4.931005 4.381820 6.019701 9.493497 47 H 9.738491 8.532560 8.828280 10.760040 13.291504 48 H 7.848844 7.210300 6.450126 8.087595 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166837 9.292443 0.000000 45 H 11.663855 9.210734 2.258238 10.081036 0.000000 46 H 8.486097 7.979942 4.793828 7.412939 4.297529 47 H 13.212374 11.098863 4.705961 11.244892 2.453102 48 H 10.529119 10.123496 6.345217 8.946749 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687322346 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2427 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 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 0.000000567 -0.000002849 -0.000001919 2 9 0.000000358 -0.000002054 -0.000000445 3 9 -0.000000295 0.000001367 0.000000261 4 8 -0.000000249 0.000001347 0.000000576 5 7 0.000000031 -0.000000858 0.000002896 6 7 0.000000057 -0.000000237 -0.000001344 7 7 -0.000000122 0.000000303 0.000003501 8 7 0.000000068 -0.000000989 0.000004989 9 7 -0.000000371 0.000002044 -0.000000586 10 6 -0.000000065 0.000000106 0.000000169 11 6 0.000000094 -0.000000360 -0.000001466 12 6 0.000000182 -0.000001169 0.000001259 13 6 -0.000000134 0.000000406 0.000000191 14 6 -0.000000124 0.000000992 -0.000002551 15 6 0.000000257 -0.000000965 -0.000001573 16 6 0.000000198 -0.000000611 -0.000000119 17 6 -0.000000297 0.000001840 0.000000588 18 6 0.000000233 -0.000001136 -0.000001516 19 6 0.000000078 -0.000000376 -0.000000045 20 6 -0.000000378 0.000002204 0.000000509 21 6 0.000000248 -0.000001631 0.000003594 22 6 0.000000493 -0.000002596 -0.000001844 23 6 -0.000000202 0.000001061 0.000000280 24 6 0.000000100 -0.000000472 -0.000001319 25 6 -0.000000232 0.000000427 0.000004819 26 6 0.000000298 -0.000001274 -0.000001570 27 6 -0.000000161 0.000001018 -0.000000905 28 6 0.000000145 -0.000000616 -0.000001454 29 6 -0.000000229 0.000001658 -0.000000636 30 6 -0.000000095 0.000000855 -0.000000973 31 6 -0.000000305 0.000001500 -0.000000691 32 1 0.000000275 -0.000001214 -0.000001814 33 1 0.000000230 -0.000001342 0.000001312 34 1 0.000000390 -0.000002220 0.000000915 35 1 -0.000000287 0.000001854 -0.000002212 36 1 -0.000000195 0.000001439 -0.000002517 37 1 -0.000000027 0.000000637 -0.000003689 38 1 -0.000000314 0.000001407 0.000001684 39 1 -0.000000517 0.000002708 0.000000731 40 1 0.000000228 -0.000001238 -0.000000312 41 1 -0.000000630 0.000003298 0.000000797 42 1 0.000000414 -0.000002647 0.000003334 43 1 0.000000685 -0.000003499 -0.000002029 44 1 -0.000000339 0.000001152 0.000005646 45 1 0.000000486 -0.000002427 -0.000001947 46 1 -0.000000295 0.000001632 -0.000000665 47 1 0.000000262 -0.000001278 -0.000001596 48 1 -0.000000514 0.000002804 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000019 Search for a local minimum. Step number 218 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 218 DE= -2.18D-11 DEPred=-3.27D-12 R= 6.67D+00 Trust test= 6.67D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-4.83154798D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003585 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00414 D4 3.13422 0.00000 0.00000 0.00001 0.00001 3.13422 D5 -2.80053 0.00000 0.00000 -0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 0.00000 -0.00000 -0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 -0.00000 -0.00000 1.40175 D8 3.11273 0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00000 -0.00000 -0.98393 D11 1.10237 -0.00000 0.00000 -0.00000 -0.00000 1.10237 D12 -3.12191 -0.00000 0.00000 -0.00000 -0.00000 -3.12191 D13 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12291 D14 -2.07397 -0.00000 0.00000 -0.00000 -0.00000 -2.07397 D15 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D16 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 0.00000 0.00000 -3.11399 D19 0.03452 -0.00000 0.00000 0.00000 0.00000 0.03453 D20 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D21 -3.11951 -0.00000 0.00000 -0.00000 -0.00000 -3.11951 D22 0.00394 -0.00000 0.00000 0.00000 0.00000 0.00394 D23 -3.13452 -0.00000 0.00000 -0.00000 -0.00000 -3.13452 D24 0.00565 -0.00000 0.00000 -0.00000 -0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00000 -0.00000 -0.91888 D31 1.25047 0.00000 0.00000 -0.00000 -0.00000 1.25047 D32 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98445 D33 -2.98909 -0.00000 0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 0.00000 0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 -0.00000 -0.00000 1.22853 D36 1.17730 -0.00000 0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 0.00000 0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 0.00000 0.00000 -3.07328 D43 1.12529 -0.00000 0.00000 0.00000 0.00000 1.12530 D44 -0.97468 0.00000 0.00000 0.00000 0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 0.00000 0.00000 -0.96735 D46 -3.05196 -0.00000 0.00000 0.00000 0.00000 -3.05196 D47 1.13125 0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09630 -0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 -0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02030 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 0.00000 0.00000 0.00000 0.00000 1.06248 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 -0.00000 0.00000 -0.00000 -0.00000 1.93419 D64 -1.23864 -0.00000 0.00000 -0.00000 -0.00000 -1.23864 D65 -2.16755 -0.00000 0.00000 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0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00001 -0.00001 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 -0.00000 0.00000 -0.00000 -0.00000 0.00132 D89 -3.05952 -0.00000 0.00000 -0.00006 -0.00006 -3.05958 D90 0.08263 -0.00000 0.00000 -0.00006 -0.00006 0.08257 D91 0.08561 -0.00000 0.00000 -0.00006 -0.00006 0.08555 D92 -3.05542 -0.00000 0.00000 -0.00006 -0.00006 -3.05548 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01057 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D103 0.00373 0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 -0.00001 -0.00001 -3.13159 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D106 -0.00161 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00001 0.00001 3.13347 D112 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.570750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717542 2.571032 2 9 0 -3.569023 -1.119700 1.742115 3 9 0 -7.011745 -1.113243 -1.426514 4 8 0 -0.871375 0.273071 -1.265549 5 7 0 -2.120333 2.042579 0.712823 6 7 0 1.547398 -1.021878 0.237514 7 7 0 -1.811954 2.737055 -0.404592 8 7 0 -3.473020 3.764844 0.721318 9 7 0 8.646056 0.961549 -1.665549 10 6 0 -1.558781 -0.215587 -0.141354 11 6 0 -0.888444 -1.567464 0.262994 12 6 0 -1.430077 0.804261 1.015053 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524834 -0.929124 15 6 0 0.476069 -1.387612 0.873742 16 6 0 -3.968786 -0.897418 0.469183 17 6 0 -3.518171 -0.259370 -1.770198 18 6 0 2.649624 -0.972638 1.061986 19 6 0 -5.304878 -1.123491 0.181520 20 6 0 -4.850656 -0.472847 -2.110421 21 6 0 -3.111918 2.667140 1.367513 22 6 0 2.402367 -1.318559 2.368224 23 6 0 -5.723343 -0.901794 -1.122336 24 6 0 3.944637 -0.566127 0.496866 25 6 0 -2.653399 3.757819 -0.355650 26 6 0 5.123520 -0.588446 1.258143 27 6 0 4.012544 -0.142350 -0.838919 28 6 0 6.332662 -0.196569 0.707992 29 6 0 5.216847 0.251249 -1.400592 30 6 0 6.386796 0.227267 -0.628476 31 6 0 7.632068 0.631916 -1.200414 32 1 0 -1.531291 -2.011220 1.029339 33 1 0 -0.370854 1.027309 1.166617 34 1 0 -1.849757 0.411548 1.941051 35 1 0 -0.150370 -2.115429 -1.698762 36 1 0 -1.797037 -2.688990 -1.360412 37 1 0 -0.407149 -3.490117 -0.606786 38 1 0 -1.063173 1.229319 -1.327838 39 1 0 -2.812913 0.067727 -2.525795 40 1 0 -5.990691 -1.460196 0.949696 41 1 0 -5.210850 -0.312614 -3.120348 42 1 0 -3.526580 2.297221 2.294933 43 1 0 3.085494 -1.356988 3.204655 44 1 0 -2.666595 4.519258 -1.123473 45 1 0 5.103894 -0.920132 2.290968 46 1 0 3.102757 -0.125619 -1.428300 47 1 0 7.237920 -0.218703 1.305256 48 1 0 5.258025 0.578600 -2.434092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627417 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803027 7 N 5.937856 4.750811 6.550338 2.774375 1.351300 8 N 7.162858 4.990994 6.397772 4.786302 2.189985 9 N 9.353282 12.851145 15.796475 9.550680 11.078827 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840873 12 C 3.678386 2.967379 6.386947 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481339 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653843 19 C 6.535788 2.334237 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965182 3.832680 6.107907 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143440 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636241 11.137370 5.196569 6.605743 25 C 7.079820 5.387874 6.623381 4.018332 2.089938 26 C 4.704442 8.722200 12.439753 6.561250 7.726130 27 C 4.975674 8.068278 11.082546 4.920086 6.692832 28 C 6.079267 9.998248 13.545095 7.484222 8.744537 29 C 6.293516 9.431205 12.304510 6.089759 7.842805 30 C 6.767552 10.322420 13.489059 7.286220 8.801459 31 C 8.192397 11.712859 14.749167 8.511260 10.037916 32 H 2.768475 2.335639 6.072311 3.304540 4.108582 33 H 3.280469 3.894758 7.443636 2.595155 2.073012 34 H 3.418382 2.310881 6.349141 3.355398 2.059616 35 H 4.381665 4.951596 6.939521 2.532282 5.194760 36 H 4.783736 3.902343 5.447983 3.104779 5.175961 37 H 3.818125 4.597136 7.066977 3.848513 5.940294 38 H 5.212530 4.606711 6.393969 0.977280 2.437884 39 H 6.469518 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755454 5.458153 42 H 5.871819 3.461612 6.134069 4.881018 2.132005 43 H 2.447238 6.817472 11.111317 6.188427 6.698277 44 H 8.013478 6.389353 7.120198 4.612278 3.131186 45 H 4.435789 8.692557 12.674607 7.055238 7.966031 46 H 4.905847 7.453347 10.162605 3.997395 6.046996 47 H 6.778647 10.853233 14.536702 8.521241 9.645790 48 H 7.116990 9.911695 12.426777 6.247270 8.153924 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682341 12.666002 0.000000 10 C 3.231407 2.975144 4.500261 10.384966 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427790 1.547233 13 C 4.673095 3.425792 4.413723 11.829575 1.535099 14 C 3.026471 5.382757 7.028210 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695321 12.928537 2.577940 17 C 5.502028 3.708722 4.733286 12.225792 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442052 19 C 6.853258 5.239070 5.248133 14.226300 3.868046 20 C 6.837348 4.737830 5.279646 13.580009 3.844457 21 C 6.049378 2.198897 1.323978 12.262073 3.605416 22 C 2.314934 6.472791 7.941881 7.775208 4.817180 23 C 7.397789 5.390300 5.499138 14.499888 4.333218 24 C 2.453921 6.697908 8.592399 5.395663 5.551379 25 C 6.390934 1.323776 1.353399 11.713780 4.126992 26 C 3.744089 7.869209 9.650898 4.833086 6.837454 27 C 2.830057 6.511865 8.586861 4.834392 5.615302 28 C 4.878652 8.728045 10.575651 3.510944 7.937042 29 C 4.215342 7.521655 9.610497 3.512008 6.907442 30 C 5.072482 8.577217 10.561836 2.592093 7.972804 31 C 6.467294 9.708475 11.697490 1.163263 9.290402 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956702 2.732892 4.161229 9.451462 2.160266 34 H 4.061700 3.303249 3.920119 11.111803 2.194169 35 H 2.797755 5.289833 7.174567 9.319121 2.831703 36 H 4.064219 5.509608 6.985306 11.066966 2.767778 37 H 3.259647 6.386864 7.987358 10.143906 3.502204 38 H 3.785933 1.919980 4.054047 9.718790 1.934198 39 H 5.275929 3.553411 4.964691 11.525924 2.708999 40 H 7.584333 6.075595 5.804470 15.064486 4.730885 41 H 7.579723 5.313031 5.865502 13.991203 4.713961 42 H 6.402706 3.228131 2.152452 12.870218 4.015212 43 H 3.358863 7.332997 8.684137 7.746893 5.836768 44 H 7.093251 2.103200 2.150051 11.871276 4.960904 45 H 4.108003 8.274661 9.898296 5.633974 7.127679 46 H 2.448951 5.779036 7.937091 5.653882 4.836761 47 H 5.845272 9.672658 11.442634 3.493067 8.914855 48 H 4.844354 7.665664 9.815290 3.495148 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821707 4.490067 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806242 2.442609 4.686514 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436771 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073313 5.090304 2.798235 5.181650 6.530931 24 C 4.941259 5.570819 7.049674 5.332992 3.584387 25 C 5.644150 3.478340 4.238323 6.573629 6.146579 26 C 6.171913 6.704354 8.343390 6.610279 4.731303 27 C 5.221574 5.827126 7.066220 5.376341 4.121958 28 C 7.363542 7.833011 9.447712 7.685368 5.978774 29 C 6.584058 7.093854 8.336229 6.648797 5.507580 30 C 7.546183 8.008596 9.450229 7.707412 6.308817 31 C 8.920647 9.330620 10.749541 9.013529 7.719387 32 H 1.094283 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236646 3.128193 35 H 2.166450 4.186530 3.545132 1.090927 2.745892 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149369 5.092273 3.427713 5.616223 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101405 2.874430 3.939327 6.406794 5.623076 43 H 4.948722 5.464039 7.198743 5.796342 3.499027 44 H 6.490940 4.461332 5.036471 7.288205 6.982573 45 H 6.359231 6.877082 8.609980 6.919085 4.862492 46 H 4.568268 5.232708 6.222548 4.613639 3.713693 47 H 8.303207 8.732974 10.430746 8.661363 6.875695 48 H 7.046910 7.528494 8.586661 6.976499 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425418 0.000000 21 C 3.774559 4.309841 6.821781 4.537018 4.997875 22 C 6.661480 7.300766 1.373701 8.013823 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174085 25 C 4.907323 4.345870 7.246307 5.580867 5.079931 26 C 9.131701 9.162858 2.511223 10.497471 10.528285 27 C 8.122985 7.588981 2.482009 9.424345 8.960037 28 C 10.328023 10.157966 3.780524 11.686261 11.536308 29 C 9.444118 8.757732 3.762024 10.728453 10.118438 30 C 10.474151 9.982420 4.273626 11.797283 11.356348 31 C 11.819739 11.200306 5.702437 13.128433 12.564514 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624089 5.471833 5.749616 34 H 2.893107 4.123967 4.788858 4.170150 5.118787 35 H 4.556736 3.846055 4.094835 5.575693 4.996021 36 H 3.357625 3.005541 5.346651 4.139238 3.846868 37 H 4.534871 4.633542 4.297251 5.496371 5.577597 38 H 4.024286 2.904977 4.934038 5.079954 4.225498 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706026 4.802241 7.096312 4.396604 5.369693 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794190 4.896808 7.949801 6.364288 5.537626 45 H 9.253807 9.553516 2.745285 10.622319 10.893363 46 H 7.362258 6.631098 2.669138 8.618329 7.990159 47 H 11.258328 11.187205 4.656185 12.625499 12.564439 48 H 9.784768 8.841072 4.629541 11.014239 10.168369 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075055 8.853523 0.000000 24 C 7.810698 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632438 7.934568 0.000000 26 C 8.856255 3.028204 11.109425 1.403498 9.053995 27 C 7.969914 3.776494 9.769574 1.403040 7.738195 28 C 9.891203 4.411627 12.214528 2.425657 9.875111 29 C 9.103146 4.958788 11.004303 2.426308 8.679211 30 C 10.008122 5.219718 12.172680 2.803571 9.708983 31 C 11.232525 6.624900 13.443413 4.232401 10.783122 32 H 4.949727 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825926 6.132690 4.648770 3.870787 34 H 2.647582 4.610456 5.110174 6.051159 4.137416 35 H 6.406698 4.867427 5.732644 4.897979 6.524120 36 H 6.152936 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632465 5.935245 5.357779 7.592185 38 H 3.678261 5.671201 5.128455 5.624173 3.141223 39 H 4.690863 7.285078 3.373465 7.429854 4.283894 40 H 5.049437 8.513267 2.162547 9.985748 6.330018 41 H 5.781465 9.439143 2.145188 9.847408 5.545497 42 H 1.081154 6.944901 5.170802 8.200664 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483303 6.223465 8.496766 1.081442 45 H 9.012261 2.731842 11.352534 2.165179 9.437341 46 H 7.364662 4.040699 8.865444 2.146876 7.026022 47 H 10.744818 5.071702 13.204323 3.408799 10.789324 48 H 9.427096 5.900528 11.158078 3.409678 8.775989 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727756 4.960287 6.829739 6.198002 7.037631 34 H 7.077638 6.511652 8.297122 7.818515 8.630019 35 H 6.236096 4.686387 7.176643 5.873423 7.026256 36 H 7.691764 6.364634 8.751141 7.605340 8.718682 37 H 6.518125 5.549334 7.615849 6.801271 7.744488 38 H 6.947427 5.280475 7.802316 6.356144 7.549520 39 H 8.816787 7.033957 9.704060 8.110291 9.394675 40 H 11.152614 10.246979 12.390328 11.578507 12.591280 41 H 11.227042 9.502889 12.162332 10.583589 11.874606 42 H 9.177486 8.521205 10.292815 9.710326 10.540686 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614918 8.149997 10.323755 8.968910 10.031455 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354994 3.255475 0.000000 34 H 9.991115 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258616 4.745711 0.000000 36 H 9.998102 2.498180 4.714950 4.529434 1.776223 37 H 9.053870 2.475426 4.853186 4.878071 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486851 39 H 10.543841 4.313185 4.529719 4.582423 3.541086 40 H 13.949175 4.494021 6.149578 4.651187 6.446163 41 H 13.019939 5.800373 6.602955 6.118751 5.556933 42 H 11.811271 4.913815 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667420 5.392691 5.923643 44 H 11.008170 6.969266 4.765359 5.189588 7.119088 45 H 4.581514 6.841627 5.918577 7.088658 6.704773 46 H 4.597874 5.574036 4.486514 6.014023 3.823000 47 H 2.675311 8.954792 7.711369 9.131667 8.198081 48 H 2.675983 8.049679 6.697067 8.348075 6.086808 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819062 0.000000 39 H 3.160635 4.704100 2.417848 0.000000 40 H 4.943002 6.141593 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774293 2.499650 4.300041 42 H 6.419904 7.186383 4.509242 5.359047 4.690382 43 H 6.815657 5.592484 6.666626 8.346202 9.352680 44 H 7.264373 8.337994 3.665574 4.669480 7.148533 45 H 8.005266 6.735978 7.466499 9.319491 11.188409 46 H 5.530232 4.930940 4.381885 6.019720 9.493512 47 H 9.738509 8.532592 8.828255 10.760030 13.291497 48 H 7.848811 7.210249 6.450176 8.087611 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663848 9.210671 2.258231 10.080965 0.000000 46 H 8.486109 7.980020 4.793834 7.413044 4.297529 47 H 13.212368 11.098820 4.705960 11.244840 2.453100 48 H 10.529128 10.123568 6.345223 8.946849 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685644240 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3650 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2724 1896. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 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 0.000000631 -0.000002912 -0.000002007 2 9 0.000000444 -0.000002049 -0.000000343 3 9 -0.000000172 0.000001391 0.000000295 4 8 -0.000000332 0.000001448 0.000000585 5 7 0.000000231 -0.000000683 0.000002323 6 7 0.000000032 -0.000000386 -0.000001352 7 7 -0.000000293 0.000000516 0.000003612 8 7 -0.000000057 -0.000000622 0.000004986 9 7 -0.000000271 0.000002084 -0.000000598 10 6 0.000000101 0.000000112 0.000000174 11 6 0.000000192 -0.000000343 -0.000001454 12 6 0.000000157 -0.000001176 0.000001285 13 6 0.000000078 0.000000440 0.000000334 14 6 -0.000000126 0.000001032 -0.000002478 15 6 0.000000066 -0.000000880 -0.000001553 16 6 0.000000033 -0.000000705 -0.000000065 17 6 -0.000000505 0.000001873 0.000000298 18 6 0.000000435 -0.000001061 -0.000001408 19 6 -0.000000110 -0.000000348 -0.000000279 20 6 -0.000000464 0.000002151 0.000000624 21 6 0.000000146 -0.000001791 0.000003939 22 6 0.000000483 -0.000002551 -0.000001896 23 6 -0.000000132 0.000001063 0.000000309 24 6 0.000000066 -0.000000490 -0.000001388 25 6 0.000000155 -0.000000168 0.000004642 26 6 0.000000233 -0.000001293 -0.000001622 27 6 -0.000000129 0.000000997 -0.000000752 28 6 0.000000197 -0.000000605 -0.000001567 29 6 -0.000000220 0.000001699 -0.000000631 30 6 -0.000000050 0.000000850 -0.000000906 31 6 -0.000000499 0.000001439 -0.000000669 32 1 0.000000221 -0.000001246 -0.000001823 33 1 0.000000162 -0.000001316 0.000001307 34 1 0.000000355 -0.000002256 0.000000984 35 1 -0.000000284 0.000001852 -0.000002224 36 1 -0.000000237 0.000001422 -0.000002547 37 1 -0.000000017 0.000000630 -0.000003699 38 1 -0.000000243 0.000001416 0.000001664 39 1 -0.000000505 0.000002696 0.000000740 40 1 0.000000272 -0.000001224 -0.000000311 41 1 -0.000000580 0.000003295 0.000000844 42 1 0.000000323 -0.000002710 0.000003481 43 1 0.000000684 -0.000003494 -0.000002025 44 1 -0.000000381 0.000001166 0.000005673 45 1 0.000000481 -0.000002460 -0.000001939 46 1 -0.000000296 0.000001674 -0.000000674 47 1 0.000000243 -0.000001308 -0.000001611 48 1 -0.000000516 0.000002832 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005673 RMS 0.000001540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000068 Search for a local minimum. Step number 219 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 219 DE= 2.14D-11 DEPred=-5.57D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.65812368D-12. 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=T Rises=F RFO-DIIS coefs: 0.21046 0.78954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 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D115 3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.708530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717533 2.571040 2 9 0 -3.569024 -1.119694 1.742119 3 9 0 -7.011744 -1.113251 -1.426512 4 8 0 -0.871374 0.273065 -1.265550 5 7 0 -2.120333 2.042582 0.712813 6 7 0 1.547397 -1.021879 0.237518 7 7 0 -1.811953 2.737052 -0.404606 8 7 0 -3.473019 3.764849 0.721299 9 7 0 8.646053 0.961558 -1.665547 10 6 0 -1.558781 -0.215588 -0.141353 11 6 0 -0.888444 -1.567463 0.263002 12 6 0 -1.430078 0.804265 1.015050 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806240 -2.524839 -0.929112 15 6 0 0.476069 -1.387609 0.873749 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518170 -0.259379 -1.770198 18 6 0 2.649625 -0.972637 1.061989 19 6 0 -5.304878 -1.123492 0.181523 20 6 0 -4.850655 -0.472858 -2.110421 21 6 0 -3.111918 2.667147 1.367499 22 6 0 2.402368 -1.318552 2.368229 23 6 0 -5.723342 -0.901800 -1.122335 24 6 0 3.944637 -0.566127 0.496868 25 6 0 -2.653397 3.757817 -0.355670 26 6 0 5.123530 -0.588497 1.258128 27 6 0 4.012533 -0.142300 -0.838902 28 6 0 6.332671 -0.196617 0.707977 29 6 0 5.216836 0.251302 -1.400575 30 6 0 6.386794 0.227271 -0.628474 31 6 0 7.632065 0.631923 -1.200413 32 1 0 -1.531291 -2.011217 1.029348 33 1 0 -0.370855 1.027314 1.166614 34 1 0 -1.849760 0.411556 1.941049 35 1 0 -0.150372 -2.115437 -1.698753 36 1 0 -1.797038 -2.688998 -1.360399 37 1 0 -0.407148 -3.490120 -0.606770 38 1 0 -1.063171 1.229312 -1.327842 39 1 0 -2.812912 0.067716 -2.525796 40 1 0 -5.990691 -1.460194 0.949700 41 1 0 -5.210848 -0.312629 -3.120348 42 1 0 -3.526581 2.297233 2.294921 43 1 0 3.085495 -1.356973 3.204660 44 1 0 -2.666592 4.519252 -1.123496 45 1 0 5.103911 -0.920227 2.290939 46 1 0 3.102739 -0.125531 -1.428271 47 1 0 7.237936 -0.218791 1.305228 48 1 0 5.258006 0.578693 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081993 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803028 7 N 5.937857 4.750812 6.550339 2.774373 1.351300 8 N 7.162862 4.990997 6.397775 4.786301 2.189984 9 N 9.353281 12.851144 15.796473 9.550677 11.078821 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143441 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137370 5.196568 6.605744 25 C 7.079822 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722207 12.439756 6.561259 7.726157 27 C 4.975673 8.068270 11.082541 4.920072 6.692801 28 C 6.079266 9.998254 13.545097 7.484229 8.744559 29 C 6.293515 9.431198 12.304505 6.089746 7.842777 30 C 6.767551 10.322419 13.489057 7.286218 8.801455 31 C 8.192396 11.712858 14.749166 8.511258 10.037912 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951594 6.939518 2.532281 5.194759 36 H 4.783736 3.902341 5.447982 3.104781 5.175962 37 H 3.818123 4.597136 7.066977 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871824 3.461615 6.134070 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188426 6.698278 44 H 8.013480 6.389354 7.120201 4.612277 3.131186 45 H 4.435788 8.692570 12.674612 7.055253 7.966079 46 H 4.905846 7.453332 10.162596 3.997366 6.046937 47 H 6.778647 10.853243 14.536707 8.521252 9.645827 48 H 7.116989 9.911683 12.426769 6.247250 8.153876 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682333 12.665993 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578367 2.428357 3.609010 10.427787 1.547233 13 C 4.673094 3.425792 4.413725 11.829573 1.535099 14 C 3.026471 5.382756 7.028210 10.101641 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315647 4.695324 12.928536 2.577940 17 C 5.502027 3.708721 4.733286 12.225790 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226299 3.868046 20 C 6.837347 4.737830 5.279647 13.580007 3.844457 21 C 6.049379 2.198897 1.323978 12.262067 3.605417 22 C 2.314934 6.472792 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499141 14.499886 4.333218 24 C 2.453921 6.697908 8.592400 5.395662 5.551379 25 C 6.390934 1.323776 1.353400 11.713770 4.126992 26 C 3.744087 7.869236 9.650930 4.833085 6.837462 27 C 2.830059 6.511829 8.586823 4.834392 5.615291 28 C 4.878651 8.728067 10.575677 3.510943 7.937048 29 C 4.215344 7.521621 9.610460 3.512008 6.907432 30 C 5.072482 8.577212 10.561830 2.592093 7.972802 31 C 6.467294 9.708468 11.697482 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956704 2.732892 4.161229 9.451459 2.160266 34 H 4.061703 3.303249 3.920119 11.111801 2.194169 35 H 2.797755 5.289831 7.174565 9.319124 2.831702 36 H 4.064219 5.509608 6.985307 11.066970 2.767779 37 H 3.259645 6.386863 7.987359 10.143909 3.502204 38 H 3.785932 1.919979 4.054046 9.718784 1.934198 39 H 5.275929 3.553410 4.964691 11.525921 2.708999 40 H 7.584333 6.075596 5.804474 15.064484 4.730885 41 H 7.579722 5.313031 5.865503 13.991201 4.713961 42 H 6.402708 3.228132 2.152452 12.870212 4.015213 43 H 3.358863 7.332997 8.684138 7.746890 5.836768 44 H 7.093250 2.103200 2.150051 11.871265 4.960903 45 H 4.107999 8.274710 9.898354 5.633975 7.127694 46 H 2.448956 5.778968 7.937021 5.653882 4.836739 47 H 5.845271 9.672695 11.442679 3.493067 8.914866 48 H 4.844356 7.665607 9.815227 3.495148 7.235744 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570821 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704375 8.343396 6.610266 4.731302 27 C 5.221577 5.827104 7.066211 5.376357 4.121959 28 C 7.363540 7.833028 9.447717 7.685358 5.978773 29 C 6.584060 7.093834 8.336220 6.648811 5.507581 30 C 7.546183 8.008594 9.450227 7.707414 6.308817 31 C 8.920648 9.330617 10.749540 9.013531 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359226 6.877119 8.609991 6.919060 4.862488 46 H 4.568273 5.232664 6.222531 4.613671 3.713695 47 H 8.303205 8.733001 10.430755 8.661346 6.875693 48 H 7.046913 7.528461 8.586648 6.976522 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774561 4.309842 6.821784 4.537021 4.997876 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345870 7.246308 5.580869 5.079932 26 C 9.131707 9.162862 2.511223 10.497475 10.528288 27 C 8.122977 7.588973 2.482009 9.424339 8.960030 28 C 10.328028 10.157970 3.780524 11.686265 11.536310 29 C 9.444110 8.757725 3.762024 10.728446 10.118432 30 C 10.474150 9.982418 4.273626 11.797281 11.356346 31 C 11.819738 11.200304 5.702437 13.128432 12.564512 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893107 4.123966 4.788862 4.170149 5.118786 35 H 4.556734 3.846052 4.094835 5.575691 4.996018 36 H 3.357623 3.005542 5.346650 4.139236 3.846867 37 H 4.534871 4.633542 4.297248 5.496371 5.577597 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802241 7.096315 4.396606 5.369693 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794191 4.896808 7.949802 6.364290 5.537627 45 H 9.253817 9.553524 2.745284 10.622327 10.893369 46 H 7.362243 6.631083 2.669138 8.618317 7.990147 47 H 11.258336 11.187212 4.656184 12.625506 12.564444 48 H 9.784756 8.841060 4.629541 11.014229 10.168359 21 22 23 24 25 21 C 0.000000 22 C 6.877108 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810699 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632439 7.934567 0.000000 26 C 8.856285 3.028205 11.109428 1.403498 9.054025 27 C 7.969881 3.776492 9.769567 1.403040 7.738155 28 C 9.891227 4.411627 12.214531 2.425657 9.875135 29 C 9.103114 4.958786 11.004298 2.426308 8.679172 30 C 10.008118 5.219717 12.172678 2.803570 9.708976 31 C 11.232519 6.624899 13.443411 4.232401 10.783113 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825929 6.132690 4.648772 3.870787 34 H 2.647583 4.610461 5.110173 6.051162 4.137416 35 H 6.406697 4.867427 5.732641 4.897979 6.524118 36 H 6.152937 5.780640 4.320488 6.397097 6.580597 37 H 7.008955 4.632463 5.935244 5.357777 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141221 39 H 4.690863 7.285079 3.373465 7.429853 4.283893 40 H 5.049439 8.513268 2.162547 9.985748 6.330021 41 H 5.781466 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944906 5.170803 8.200666 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471830 44 H 3.135867 8.483305 6.223467 8.496764 1.081442 45 H 9.012316 2.731843 11.352541 2.165178 9.437396 46 H 7.364601 4.040697 8.865433 2.146876 7.025949 47 H 10.744859 5.071702 13.204329 3.408799 10.789368 48 H 9.427043 5.900526 11.158069 3.409678 8.775924 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520687 8.393764 33 H 5.727782 4.960261 6.829759 6.197979 7.037629 34 H 7.077659 6.511633 8.297139 7.818498 8.630019 35 H 6.236083 4.686405 7.176633 5.873439 7.026258 36 H 7.691752 6.364648 8.751132 7.605354 8.718684 37 H 6.518102 5.549357 7.615831 6.801291 7.744489 38 H 6.947441 5.280450 7.802327 6.356122 7.549515 39 H 8.816792 7.033948 9.704064 8.110283 9.394673 40 H 11.152618 10.246973 12.390332 11.578501 12.591279 41 H 11.227044 9.502882 12.162334 10.583583 11.874604 42 H 9.177516 8.521175 10.292839 9.710297 10.540683 43 H 2.921152 4.322642 4.257229 5.323284 5.301068 44 H 9.614948 8.149955 10.323781 8.968869 10.031448 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354991 3.255475 0.000000 34 H 9.991114 2.608150 1.779345 0.000000 35 H 8.268171 3.059467 4.258617 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529434 1.776223 37 H 9.053872 2.475426 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543838 4.313185 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446160 41 H 13.019937 5.800373 6.602956 6.118750 5.556930 42 H 11.811266 4.913817 3.583906 2.548084 6.842505 43 H 6.635637 5.145360 4.667421 5.392694 5.923644 44 H 11.008160 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841620 5.918621 7.088696 6.704748 46 H 4.597874 5.574042 4.486461 6.013986 3.823038 47 H 2.675311 8.954789 7.711400 9.131694 8.198065 48 H 2.675982 8.049683 6.697030 8.348046 6.086835 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.943000 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359046 4.690385 43 H 6.815657 5.592484 6.666625 8.346202 9.352682 44 H 7.264373 8.337993 3.665572 4.669479 7.148536 45 H 8.005243 6.735936 7.466525 9.319499 11.188417 46 H 5.530261 4.930987 4.381837 6.019704 9.493501 47 H 9.738493 8.532564 8.828275 10.760037 13.291504 48 H 7.848834 7.210285 6.450140 8.087598 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814442 4.166836 9.292441 0.000000 45 H 11.663852 9.210725 2.258237 10.081022 0.000000 46 H 8.486098 7.979965 4.793830 7.412967 4.297529 47 H 13.212372 11.098861 4.705961 11.244884 2.453101 48 H 10.529119 10.123519 6.345218 8.946778 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686295960 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3327 1370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1636 1441. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 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 0.000000570 -0.000002861 -0.000001949 2 9 0.000000373 -0.000002043 -0.000000457 3 9 -0.000000308 0.000001364 0.000000264 4 8 -0.000000246 0.000001363 0.000000583 5 7 -0.000000029 -0.000000895 0.000002954 6 7 0.000000042 -0.000000242 -0.000001350 7 7 -0.000000050 0.000000314 0.000003440 8 7 0.000000105 -0.000001024 0.000005013 9 7 -0.000000357 0.000002055 -0.000000575 10 6 -0.000000085 0.000000070 0.000000164 11 6 0.000000068 -0.000000330 -0.000001458 12 6 0.000000193 -0.000001198 0.000001262 13 6 -0.000000149 0.000000411 0.000000187 14 6 -0.000000122 0.000000986 -0.000002543 15 6 0.000000266 -0.000000977 -0.000001558 16 6 0.000000197 -0.000000629 -0.000000136 17 6 -0.000000280 0.000001839 0.000000613 18 6 0.000000187 -0.000001139 -0.000001533 19 6 0.000000100 -0.000000372 -0.000000024 20 6 -0.000000382 0.000002204 0.000000511 21 6 0.000000243 -0.000001577 0.000003617 22 6 0.000000513 -0.000002598 -0.000001808 23 6 -0.000000208 0.000001067 0.000000262 24 6 0.000000134 -0.000000471 -0.000001308 25 6 -0.000000298 0.000000437 0.000004823 26 6 0.000000338 -0.000001273 -0.000001559 27 6 -0.000000160 0.000001028 -0.000000937 28 6 0.000000146 -0.000000607 -0.000001476 29 6 -0.000000196 0.000001662 -0.000000637 30 6 -0.000000084 0.000000856 -0.000000953 31 6 -0.000000370 0.000001473 -0.000000696 32 1 0.000000270 -0.000001202 -0.000001828 33 1 0.000000219 -0.000001319 0.000001314 34 1 0.000000390 -0.000002217 0.000000918 35 1 -0.000000286 0.000001853 -0.000002213 36 1 -0.000000189 0.000001439 -0.000002517 37 1 -0.000000027 0.000000638 -0.000003690 38 1 -0.000000292 0.000001422 0.000001666 39 1 -0.000000526 0.000002699 0.000000738 40 1 0.000000219 -0.000001239 -0.000000315 41 1 -0.000000632 0.000003299 0.000000791 42 1 0.000000429 -0.000002647 0.000003306 43 1 0.000000692 -0.000003496 -0.000002023 44 1 -0.000000331 0.000001143 0.000005638 45 1 0.000000475 -0.000002417 -0.000001946 46 1 -0.000000293 0.000001626 -0.000000666 47 1 0.000000249 -0.000001270 -0.000001595 48 1 -0.000000519 0.000002796 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000027 Search for a local minimum. Step number 220 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 220 DE= -3.64D-12 DEPred=-2.71D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.06126235D-12. 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=T Rises=F RFO-DIIS coefs: 0.67018 0.32982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.989007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717543 2.571035 2 9 0 -3.569022 -1.119694 1.742119 3 9 0 -7.011746 -1.113246 -1.426508 4 8 0 -0.871375 0.273063 -1.265552 5 7 0 -2.120330 2.042581 0.712813 6 7 0 1.547396 -1.021880 0.237517 7 7 0 -1.811951 2.737050 -0.404606 8 7 0 -3.473012 3.764850 0.721303 9 7 0 8.646051 0.961565 -1.665543 10 6 0 -1.558781 -0.215589 -0.141355 11 6 0 -0.888445 -1.567466 0.262998 12 6 0 -1.430075 0.804262 1.015048 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806242 -2.524840 -0.929117 15 6 0 0.476069 -1.387613 0.873746 16 6 0 -3.968786 -0.897416 0.469186 17 6 0 -3.518172 -0.259377 -1.770197 18 6 0 2.649624 -0.972640 1.061988 19 6 0 -5.304878 -1.123489 0.181525 20 6 0 -4.850658 -0.472855 -2.110419 21 6 0 -3.111911 2.667148 1.367502 22 6 0 2.402367 -1.318560 2.368226 23 6 0 -5.723344 -0.901797 -1.122332 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653392 3.757817 -0.355667 26 6 0 5.123526 -0.588481 1.258134 27 6 0 4.012535 -0.142314 -0.838906 28 6 0 6.332666 -0.196600 0.707984 29 6 0 5.216838 0.251290 -1.400578 30 6 0 6.386793 0.227274 -0.628472 31 6 0 7.632064 0.631928 -1.200410 32 1 0 -1.531292 -2.011219 1.029344 33 1 0 -0.370852 1.027310 1.166611 34 1 0 -1.849757 0.411554 1.941048 35 1 0 -0.150372 -2.115437 -1.698757 36 1 0 -1.797039 -2.688997 -1.360404 37 1 0 -0.407151 -3.490122 -0.606776 38 1 0 -1.063171 1.229311 -1.327844 39 1 0 -2.812915 0.067717 -2.525796 40 1 0 -5.990691 -1.460191 0.949703 41 1 0 -5.210852 -0.312625 -3.120346 42 1 0 -3.526573 2.297234 2.294925 43 1 0 3.085494 -1.356985 3.204657 44 1 0 -2.666588 4.519252 -1.123494 45 1 0 5.103904 -0.920199 2.290949 46 1 0 3.102744 -0.125556 -1.428279 47 1 0 7.237929 -0.218761 1.305238 48 1 0 5.258010 0.578670 -2.434069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128346 4.803024 7 N 5.937860 4.750811 6.550338 2.774373 1.351300 8 N 7.162863 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851140 15.796474 9.550677 11.078814 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832683 6.107911 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143442 5.873027 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137370 5.196568 6.605739 25 C 7.079825 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722202 12.439755 6.561256 7.726144 27 C 4.975674 8.068270 11.082543 4.920076 6.692804 28 C 6.079266 9.998249 13.545097 7.484226 8.744547 29 C 6.293515 9.431197 12.304507 6.089749 7.842778 30 C 6.767551 10.322416 13.489058 7.286217 8.801449 31 C 8.192396 11.712855 14.749167 8.511257 10.037905 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951595 6.939522 2.532281 5.194759 36 H 4.783735 3.902343 5.447984 3.104779 5.175962 37 H 3.818121 4.597136 7.066978 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461617 6.134074 4.881018 2.132005 43 H 2.447239 6.817471 11.111317 6.188428 6.698279 44 H 8.013483 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692564 12.674610 7.055249 7.966061 46 H 4.905846 7.453334 10.162600 3.997373 6.046949 47 H 6.778647 10.853237 14.536705 8.521248 9.645810 48 H 7.116989 9.911684 12.426772 6.247254 8.153882 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612265 10.682327 12.665983 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427782 1.547233 13 C 4.673094 3.425792 4.413726 11.829572 1.535099 14 C 3.026472 5.382755 7.028211 10.101642 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928534 2.577940 17 C 5.502028 3.708721 4.733288 12.225791 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226298 3.868046 20 C 6.837348 4.737829 5.279649 13.580008 3.844457 21 C 6.049375 2.198897 1.323978 12.262057 3.605417 22 C 2.314934 6.472793 7.941882 7.775207 4.817182 23 C 7.397789 5.390300 5.499143 14.499887 4.333218 24 C 2.453921 6.697905 8.592394 5.395662 5.551378 25 C 6.390931 1.323776 1.353400 11.713762 4.126992 26 C 3.744088 7.869225 9.650914 4.833085 6.837458 27 C 2.830059 6.511835 8.586827 4.834392 5.615293 28 C 4.878651 8.728055 10.575660 3.510943 7.937045 29 C 4.215343 7.521624 9.610461 3.512008 6.907433 30 C 5.072482 8.577207 10.561822 2.592093 7.972801 31 C 6.467294 9.708463 11.697473 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451453 2.160266 34 H 4.061699 3.303249 3.920119 11.111795 2.194169 35 H 2.797756 5.289831 7.174566 9.319126 2.831703 36 H 4.064220 5.509607 6.985308 11.066971 2.767778 37 H 3.259647 6.386862 7.987359 10.143913 3.502204 38 H 3.785932 1.919978 4.054046 9.718782 1.934199 39 H 5.275930 3.553409 4.964692 11.525923 2.708999 40 H 7.584332 6.075595 5.804475 15.064483 4.730885 41 H 7.579723 5.313030 5.865505 13.991203 4.713961 42 H 6.402704 3.228132 2.152452 12.870202 4.015214 43 H 3.358864 7.332999 8.684138 7.746891 5.836769 44 H 7.093248 2.103200 2.150051 11.871258 4.960903 45 H 4.108001 8.274693 9.898331 5.633974 7.127689 46 H 2.448954 5.778983 7.937035 5.653882 4.836744 47 H 5.845271 9.672679 11.442657 3.493067 8.914861 48 H 4.844356 7.665616 9.815236 3.495148 7.235746 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840975 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570816 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704365 8.343393 6.610271 4.731302 27 C 5.221576 5.827106 7.066213 5.376354 4.121959 28 C 7.363541 7.833018 9.447714 7.685363 5.978773 29 C 6.584059 7.093834 8.336222 6.648809 5.507581 30 C 7.546184 8.008589 9.450227 7.707416 6.308817 31 C 8.920648 9.330612 10.749539 9.013533 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623076 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359228 6.877105 8.609987 6.919069 4.862489 46 H 4.568272 5.232672 6.222535 4.613663 3.713694 47 H 8.303206 8.732989 10.430751 8.661353 6.875694 48 H 7.046912 7.528465 8.586651 6.976518 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309844 6.821780 4.537023 4.997878 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805586 1.470261 9.271656 9.174084 25 C 4.907325 4.345870 7.246306 5.580869 5.079932 26 C 9.131704 9.162862 2.511223 10.497473 10.528288 27 C 8.122978 7.588976 2.482009 9.424340 8.960033 28 C 10.328025 10.157969 3.780524 11.686263 11.536310 29 C 9.444111 8.757728 3.762024 10.728447 10.118435 30 C 10.474149 9.982419 4.273626 11.797281 11.356348 31 C 11.819736 11.200305 5.702437 13.128431 12.564513 32 H 2.737830 3.854098 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624089 5.471832 5.749616 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556735 3.846055 4.094835 5.575693 4.996021 36 H 3.357625 3.005542 5.346651 4.139239 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802244 7.096310 4.396609 5.369696 43 H 7.580032 8.340403 2.220076 8.921446 9.592405 44 H 5.794191 4.896807 7.949800 6.364290 5.537627 45 H 9.253813 9.553522 2.745284 10.622323 10.893367 46 H 7.362247 6.631089 2.669138 8.618320 7.990151 47 H 11.258332 11.187210 4.656184 12.625502 12.564443 48 H 9.784758 8.841064 4.629541 11.014231 10.168363 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075058 8.853523 0.000000 24 C 7.810693 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934563 0.000000 26 C 8.856269 3.028204 11.109427 1.403498 9.054011 27 C 7.969884 3.776493 9.769570 1.403040 7.738161 28 C 9.891211 4.411627 12.214530 2.425657 9.875121 29 C 9.103115 4.958786 11.004300 2.426308 8.679176 30 C 10.008110 5.219717 12.172679 2.803570 9.708970 31 C 11.232510 6.624899 13.443412 4.232400 10.783106 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825929 6.132690 4.648767 3.870787 34 H 2.647583 4.610459 5.110172 6.051157 4.137416 35 H 6.406698 4.867427 5.732644 4.897981 6.524118 36 H 6.152938 5.780640 4.320490 6.397098 6.580596 37 H 7.008956 4.632463 5.935245 5.357781 7.592185 38 H 3.678261 5.671203 5.128457 5.624171 3.141221 39 H 4.690864 7.285080 3.373465 7.429855 4.283893 40 H 5.049441 8.513266 2.162547 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847408 5.545497 42 H 1.081154 6.944903 5.170806 8.200659 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471832 44 H 3.135867 8.483306 6.223466 8.496760 1.081442 45 H 9.012294 2.731843 11.352538 2.165178 9.437376 46 H 7.364613 4.040698 8.865437 2.146876 7.025965 47 H 10.744838 5.071702 13.204327 3.408799 10.789348 48 H 9.427049 5.900526 11.158072 3.409678 8.775934 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520687 8.393764 33 H 5.727769 4.960262 6.829748 6.197979 7.037623 34 H 7.077648 6.511634 8.297129 7.818498 8.630014 35 H 6.236088 4.686402 7.176638 5.873436 7.026260 36 H 7.691757 6.364646 8.751136 7.605352 8.718685 37 H 6.518112 5.549354 7.615840 6.801289 7.744493 38 H 6.947436 5.280455 7.802322 6.356125 7.549513 39 H 8.816791 7.033952 9.704064 8.110286 9.394675 40 H 11.152615 10.246974 12.390328 11.578502 12.591278 41 H 11.227045 9.502886 12.162335 10.583587 11.874606 42 H 9.177500 8.521176 10.292823 9.710297 10.540674 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614934 8.149962 10.323767 8.968873 10.031442 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255476 0.000000 34 H 9.991108 2.608151 1.779345 0.000000 35 H 8.268172 3.059467 4.258616 4.745711 0.000000 36 H 9.998106 2.498180 4.714951 4.529435 1.776223 37 H 9.053876 2.475426 4.853185 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541086 40 H 13.949172 4.494020 6.149578 4.651186 6.446163 41 H 13.019939 5.800372 6.602956 6.118750 5.556933 42 H 11.811257 4.913818 3.583905 2.548084 6.842506 43 H 6.635637 5.145360 4.667422 5.392693 5.923643 44 H 11.008153 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841623 5.918605 7.088681 6.704757 46 H 4.597874 5.574040 4.486471 6.013993 3.823029 47 H 2.675310 8.954790 7.711385 9.131681 8.198071 48 H 2.675982 8.049682 6.697034 8.348049 6.086830 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943003 6.141593 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815657 5.592483 6.666628 8.346203 9.352680 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005251 6.735951 7.466517 9.319498 11.188413 46 H 5.530254 4.930976 4.381848 6.019710 9.493503 47 H 9.738500 8.532576 8.828267 10.760036 13.291500 48 H 7.848830 7.210278 6.450147 8.087603 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663852 9.210702 2.258235 10.081002 0.000000 46 H 8.486103 7.979975 4.793831 7.412984 4.297529 47 H 13.212372 11.098839 4.705961 11.244864 2.453101 48 H 10.529124 10.123524 6.345220 8.946790 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686836876 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3201 2887. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3065 1960. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 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 0.000000565 -0.000002856 -0.000001941 2 9 0.000000387 -0.000002056 -0.000000401 3 9 -0.000000236 0.000001376 0.000000280 4 8 -0.000000268 0.000001350 0.000000575 5 7 0.000000147 -0.000000870 0.000002743 6 7 0.000000087 -0.000000252 -0.000001336 7 7 -0.000000192 0.000000403 0.000003505 8 7 0.000000041 -0.000000888 0.000004948 9 7 -0.000000371 0.000002047 -0.000000579 10 6 0.000000003 0.000000104 0.000000173 11 6 0.000000118 -0.000000351 -0.000001462 12 6 0.000000191 -0.000001198 0.000001278 13 6 -0.000000047 0.000000428 0.000000219 14 6 -0.000000120 0.000000991 -0.000002534 15 6 0.000000205 -0.000000971 -0.000001551 16 6 0.000000096 -0.000000651 -0.000000095 17 6 -0.000000379 0.000001850 0.000000475 18 6 0.000000286 -0.000001123 -0.000001509 19 6 0.000000037 -0.000000364 -0.000000116 20 6 -0.000000419 0.000002182 0.000000567 21 6 0.000000169 -0.000001618 0.000003695 22 6 0.000000506 -0.000002578 -0.000001876 23 6 -0.000000192 0.000001064 0.000000268 24 6 0.000000093 -0.000000470 -0.000001334 25 6 -0.000000136 0.000000263 0.000004815 26 6 0.000000229 -0.000001290 -0.000001594 27 6 -0.000000183 0.000000998 -0.000000824 28 6 0.000000142 -0.000000664 -0.000001335 29 6 -0.000000363 0.000001667 -0.000000701 30 6 -0.000000151 0.000000833 -0.000000928 31 6 -0.000000133 0.000001554 -0.000000784 32 1 0.000000260 -0.000001211 -0.000001820 33 1 0.000000212 -0.000001331 0.000001312 34 1 0.000000376 -0.000002227 0.000000933 35 1 -0.000000284 0.000001857 -0.000002218 36 1 -0.000000207 0.000001435 -0.000002523 37 1 -0.000000026 0.000000636 -0.000003691 38 1 -0.000000306 0.000001422 0.000001682 39 1 -0.000000501 0.000002706 0.000000740 40 1 0.000000243 -0.000001235 -0.000000311 41 1 -0.000000613 0.000003298 0.000000808 42 1 0.000000395 -0.000002671 0.000003377 43 1 0.000000679 -0.000003497 -0.000002032 44 1 -0.000000349 0.000001151 0.000005656 45 1 0.000000494 -0.000002431 -0.000001956 46 1 -0.000000276 0.000001647 -0.000000666 47 1 0.000000288 -0.000001282 -0.000001601 48 1 -0.000000497 0.000002823 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000014 Search for a local minimum. Step number 221 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 221 DE= 2.18D-11 DEPred=-3.99D-12 R=-5.47D+00 Trust test=-5.47D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.78283747D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001754 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 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2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11273 0.00000 0.00000 -0.00000 -0.00000 3.11272 D9 -0.00079 0.00000 0.00000 0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 0.00000 -0.00000 -0.00000 -0.98393 D11 1.10237 -0.00000 0.00000 -0.00000 -0.00000 1.10237 D12 -3.12191 0.00000 0.00000 -0.00000 -0.00000 -3.12191 D13 2.12292 -0.00000 0.00000 -0.00000 -0.00000 2.12292 D14 -2.07397 -0.00000 0.00000 -0.00000 -0.00000 -2.07397 D15 -0.01506 -0.00000 0.00000 -0.00000 -0.00000 -0.01506 D16 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 0.00000 0.00000 -3.11399 D19 0.03452 0.00000 0.00000 0.00000 0.00000 0.03452 D20 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D21 -3.11951 0.00000 0.00000 0.00000 0.00000 -3.11951 D22 0.00394 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D23 -3.13452 -0.00000 0.00000 0.00000 0.00000 -3.13452 D24 0.00565 -0.00000 0.00000 0.00000 0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 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1.13126 -0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09630 0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00894 0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 -0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.07144 -0.00000 0.00000 -0.00000 -0.00000 -1.07145 D58 3.10893 -0.00000 0.00000 -0.00000 -0.00000 3.10892 D59 1.02030 -0.00000 0.00000 -0.00000 -0.00000 1.02029 D60 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06248 -0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 -0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93419 0.00000 0.00000 -0.00000 -0.00000 1.93419 D64 -1.23864 0.00000 0.00000 -0.00000 -0.00000 -1.23864 D65 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-0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D87 3.13933 0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05955 0.00000 0.00000 0.00003 0.00003 -3.05952 D90 0.08260 0.00000 0.00000 0.00003 0.00003 0.08263 D91 0.08558 0.00000 0.00000 0.00003 0.00003 0.08562 D92 -3.05545 0.00000 0.00000 0.00003 0.00003 -3.05542 D93 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.419100D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717530 2.571042 2 9 0 -3.569024 -1.119692 1.742120 3 9 0 -7.011743 -1.113254 -1.426512 4 8 0 -0.871374 0.273063 -1.265550 5 7 0 -2.120334 2.042583 0.712809 6 7 0 1.547397 -1.021879 0.237520 7 7 0 -1.811953 2.737051 -0.404610 8 7 0 -3.473018 3.764850 0.721292 9 7 0 8.646052 0.961560 -1.665547 10 6 0 -1.558781 -0.215588 -0.141352 11 6 0 -0.888444 -1.567463 0.263004 12 6 0 -1.430078 0.804266 1.015049 13 6 0 -3.037042 -0.461442 -0.474261 14 6 0 -0.806240 -2.524840 -0.929108 15 6 0 0.476069 -1.387607 0.873751 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518169 -0.259382 -1.770198 18 6 0 2.649625 -0.972636 1.061990 19 6 0 -5.304878 -1.123492 0.181524 20 6 0 -4.850654 -0.472861 -2.110421 21 6 0 -3.111918 2.667150 1.367494 22 6 0 2.402369 -1.318549 2.368231 23 6 0 -5.723342 -0.901803 -1.122334 24 6 0 3.944637 -0.566127 0.496868 25 6 0 -2.653396 3.757816 -0.355676 26 6 0 5.123533 -0.588514 1.258123 27 6 0 4.012530 -0.142283 -0.838897 28 6 0 6.332674 -0.196634 0.707972 29 6 0 5.216832 0.251320 -1.400569 30 6 0 6.386793 0.227272 -0.628474 31 6 0 7.632065 0.631925 -1.200413 32 1 0 -1.531291 -2.011215 1.029352 33 1 0 -0.370856 1.027315 1.166613 34 1 0 -1.849761 0.411559 1.941048 35 1 0 -0.150372 -2.115439 -1.698750 36 1 0 -1.797038 -2.689001 -1.360394 37 1 0 -0.407147 -3.490121 -0.606765 38 1 0 -1.063170 1.229311 -1.327844 39 1 0 -2.812912 0.067712 -2.525796 40 1 0 -5.990691 -1.460194 0.949701 41 1 0 -5.210847 -0.312634 -3.120348 42 1 0 -3.526583 2.297237 2.294916 43 1 0 3.085496 -1.356968 3.204662 44 1 0 -2.666590 4.519250 -1.123504 45 1 0 5.103917 -0.920260 2.290929 46 1 0 3.102733 -0.125501 -1.428261 47 1 0 7.237942 -0.218821 1.305218 48 1 0 5.258000 0.578724 -2.434052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933429 0.000000 6 N 2.562442 5.333963 8.719876 3.128346 4.803028 7 N 5.937858 4.750812 6.550340 2.774373 1.351300 8 N 7.162863 4.990998 6.397776 4.786301 2.189984 9 N 9.353280 12.851143 15.796472 9.550677 11.078820 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091806 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653847 19 C 6.535791 2.334238 2.345053 4.868300 4.521905 20 C 7.404427 4.111331 2.355449 4.135805 4.663983 21 C 5.965188 3.832683 6.107909 4.205307 1.342362 22 C 1.712523 6.007420 10.152227 5.143441 5.873029 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137369 5.196568 6.605745 25 C 7.079822 5.387876 6.623383 4.018330 2.089938 26 C 4.704441 8.722210 12.439757 6.561261 7.726166 27 C 4.975673 8.068267 11.082539 4.920067 6.692791 28 C 6.079266 9.998256 13.545098 7.484231 8.744567 29 C 6.293514 9.431195 12.304503 6.089742 7.842767 30 C 6.767551 10.322419 13.489057 7.286217 8.801455 31 C 8.192395 11.712858 14.749165 8.511257 10.037910 32 H 2.768476 2.335639 6.072311 3.304541 4.108583 33 H 3.280472 3.894757 7.443636 2.595156 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951593 6.939517 2.532281 5.194758 36 H 4.783736 3.902340 5.447981 3.104782 5.175962 37 H 3.818123 4.597136 7.066977 3.848513 5.940294 38 H 5.212530 4.606712 6.393971 0.977280 2.437882 39 H 6.469520 4.494079 4.498143 2.323781 3.855949 40 H 6.937100 2.570670 2.609464 5.841141 5.225441 41 H 8.360013 5.195241 2.598711 4.755454 5.458152 42 H 5.871826 3.461616 6.134070 4.881017 2.132005 43 H 2.447239 6.817475 11.111319 6.188426 6.698278 44 H 8.013480 6.389355 7.120202 4.612276 3.131186 45 H 4.435787 8.692575 12.674613 7.055258 7.966096 46 H 4.905846 7.453327 10.162593 3.997356 6.046917 47 H 6.778647 10.853247 14.536708 8.521256 9.645839 48 H 7.116989 9.911679 12.426766 6.247243 8.153859 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682331 12.665990 0.000000 10 C 3.231407 2.975143 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427787 1.547233 13 C 4.673094 3.425792 4.413725 11.829573 1.535099 14 C 3.026471 5.382755 7.028210 10.101642 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522449 4.315647 4.695325 12.928535 2.577940 17 C 5.502027 3.708721 4.733287 12.225790 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853258 5.239072 5.248138 14.226298 3.868046 20 C 6.837347 4.737830 5.279647 13.580006 3.844457 21 C 6.049380 2.198897 1.323978 12.262065 3.605417 22 C 2.314934 6.472792 7.941885 7.775207 4.817182 23 C 7.397788 5.390301 5.499142 14.499885 4.333218 24 C 2.453921 6.697908 8.592400 5.395662 5.551379 25 C 6.390934 1.323776 1.353400 11.713767 4.126991 26 C 3.744086 7.869246 9.650941 4.833086 6.837465 27 C 2.830060 6.511817 8.586810 4.834392 5.615287 28 C 4.878650 8.728075 10.575686 3.510943 7.937051 29 C 4.215344 7.521610 9.610447 3.512008 6.907428 30 C 5.072482 8.577211 10.561828 2.592093 7.972802 31 C 6.467294 9.708466 11.697480 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956706 2.732892 4.161228 9.451459 2.160266 34 H 4.061704 3.303249 3.920119 11.111801 2.194169 35 H 2.797755 5.289830 7.174565 9.319126 2.831702 36 H 4.064219 5.509608 6.985308 11.066971 2.767779 37 H 3.259644 6.386862 7.987359 10.143910 3.502204 38 H 3.785932 1.919978 4.054046 9.718782 1.934199 39 H 5.275929 3.553409 4.964690 11.525921 2.708999 40 H 7.584333 6.075597 5.804475 15.064484 4.730885 41 H 7.579722 5.313031 5.865503 13.991200 4.713961 42 H 6.402709 3.228132 2.152452 12.870211 4.015213 43 H 3.358863 7.332996 8.684138 7.746889 5.836768 44 H 7.093250 2.103200 2.150051 11.871261 4.960903 45 H 4.107998 8.274727 9.898375 5.633975 7.127699 46 H 2.448957 5.778945 7.936997 5.653883 4.836731 47 H 5.845270 9.672708 11.442695 3.493067 8.914870 48 H 4.844357 7.665588 9.815206 3.495148 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450120 5.912662 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436772 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570821 7.049673 5.332991 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171910 6.704383 8.343398 6.610261 4.731301 27 C 5.221577 5.827097 7.066208 5.376362 4.121959 28 C 7.363539 7.833034 9.447718 7.685355 5.978772 29 C 6.584060 7.093827 8.336218 6.648816 5.507581 30 C 7.546183 8.008594 9.450227 7.707415 6.308817 31 C 8.920648 9.330617 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575831 34 H 2.767037 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186529 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623078 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359224 6.877132 8.609994 6.919051 4.862487 46 H 4.568274 5.232649 6.222525 4.613682 3.713696 47 H 8.303204 8.733011 10.430758 8.661340 6.875693 48 H 7.046914 7.528450 8.586643 6.976530 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774562 4.309842 6.821785 4.537021 4.997876 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174083 25 C 4.907326 4.345870 7.246309 5.580870 5.079932 26 C 9.131709 9.162864 2.511222 10.497477 10.528290 27 C 8.122975 7.588970 2.482009 9.424337 8.960028 28 C 10.328030 10.157971 3.780523 11.686267 11.536311 29 C 9.444108 8.757722 3.762024 10.728444 10.118430 30 C 10.474150 9.982417 4.273626 11.797281 11.356346 31 C 11.819737 11.200304 5.702437 13.128432 12.564511 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624094 5.471833 5.749615 34 H 2.893106 4.123966 4.788864 4.170149 5.118785 35 H 4.556732 3.846051 4.094835 5.575690 4.996017 36 H 3.357622 3.005542 5.346650 4.139235 3.846867 37 H 4.534871 4.633542 4.297247 5.496371 5.577597 38 H 4.024288 2.904979 4.934037 5.079956 4.225501 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802241 7.096317 4.396607 5.369693 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794192 4.896808 7.949802 6.364291 5.537628 45 H 9.253821 9.553527 2.745283 10.622330 10.893371 46 H 7.362238 6.631078 2.669138 8.618313 7.990143 47 H 11.258339 11.187214 4.656184 12.625508 12.564446 48 H 9.784752 8.841056 4.629541 11.014225 10.168356 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810700 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934567 0.000000 26 C 8.856295 3.028205 11.109429 1.403498 9.054036 27 C 7.969870 3.776491 9.769565 1.403040 7.738142 28 C 9.891236 4.411627 12.214532 2.425657 9.875144 29 C 9.103104 4.958785 11.004295 2.426308 8.679159 30 C 10.008118 5.219717 12.172678 2.803570 9.708974 31 C 11.232518 6.624898 13.443411 4.232401 10.783111 32 H 4.949729 4.212608 4.840851 5.688374 6.038141 33 H 3.200443 3.825930 6.132690 4.648773 3.870786 34 H 2.647583 4.610463 5.110172 6.051163 4.137416 35 H 6.406697 4.867428 5.732640 4.897980 6.524117 36 H 6.152937 5.780640 4.320487 6.397097 6.580597 37 H 7.008956 4.632462 5.935244 5.357776 7.592185 38 H 3.678260 5.671200 5.128458 5.624171 3.141221 39 H 4.690862 7.285079 3.373465 7.429853 4.283892 40 H 5.049440 8.513269 2.162547 9.985748 6.330022 41 H 5.781465 9.439143 2.145188 9.847406 5.545497 42 H 1.081154 6.944908 5.170803 8.200667 3.149823 43 H 7.614240 1.080627 9.824749 2.948847 8.471830 44 H 3.135867 8.483305 6.223468 8.496764 1.081442 45 H 9.012335 2.731844 11.352543 2.165178 9.437415 46 H 7.364580 4.040696 8.865429 2.146876 7.025924 47 H 10.744874 5.071702 13.204331 3.408799 10.789383 48 H 9.427025 5.900525 11.158065 3.409678 8.775902 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520688 8.393764 33 H 5.727791 4.960252 6.829767 6.197972 7.037630 34 H 7.077667 6.511628 8.297145 7.818493 8.630020 35 H 6.236078 4.686411 7.176630 5.873444 7.026259 36 H 7.691748 6.364654 8.751129 7.605359 8.718684 37 H 6.518094 5.549365 7.615824 6.801298 7.744489 38 H 6.947446 5.280442 7.802331 6.356114 7.549514 39 H 8.816793 7.033945 9.704065 8.110280 9.394672 40 H 11.152620 10.246971 12.390333 11.578499 12.591279 41 H 11.227045 9.502880 12.162334 10.583581 11.874604 42 H 9.177527 8.521165 10.292848 9.710288 10.540683 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614959 8.149941 10.323789 8.968854 10.031445 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354991 3.255475 0.000000 34 H 9.991114 2.608150 1.779345 0.000000 35 H 8.268172 3.059467 4.258618 4.745711 0.000000 36 H 9.998106 2.498179 4.714952 4.529434 1.776223 37 H 9.053872 2.475427 4.853186 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460216 3.486850 39 H 10.543838 4.313186 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446159 41 H 13.019936 5.800373 6.602955 6.118749 5.556929 42 H 11.811265 4.913817 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392696 5.923645 44 H 11.008156 6.969266 4.765359 5.189587 7.119085 45 H 4.581515 6.841618 5.918637 7.088709 6.704740 46 H 4.597874 5.574044 4.486444 6.013974 3.823050 47 H 2.675311 8.954788 7.711412 9.131704 8.198059 48 H 2.675982 8.049684 6.697017 8.348037 6.086844 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819061 0.000000 39 H 3.160638 4.704100 2.417850 0.000000 40 H 4.942999 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359046 4.690386 43 H 6.815658 5.592484 6.666624 8.346201 9.352683 44 H 7.264374 8.337993 3.665572 4.669478 7.148537 45 H 8.005235 6.735922 7.466534 9.319501 11.188420 46 H 5.530271 4.931003 4.381820 6.019699 9.493497 47 H 9.738488 8.532554 8.828282 10.760039 13.291506 48 H 7.848842 7.210296 6.450128 8.087593 11.922249 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609233 0.000000 44 H 5.814442 4.166837 9.292441 0.000000 45 H 11.663854 9.210744 2.258239 10.081042 0.000000 46 H 8.486095 7.979946 4.793828 7.412941 4.297529 47 H 13.212373 11.098875 4.705962 11.244900 2.453102 48 H 10.529116 10.123503 6.345217 8.946754 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686424836 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3484 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2821 2506. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 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 0.000000524 -0.000002831 -0.000001946 2 9 0.000000359 -0.000002046 -0.000000476 3 9 -0.000000292 0.000001362 0.000000274 4 8 -0.000000208 0.000001314 0.000000568 5 7 0.000000028 -0.000000996 0.000003017 6 7 0.000000079 -0.000000165 -0.000001333 7 7 -0.000000070 0.000000329 0.000003409 8 7 0.000000128 -0.000001062 0.000004948 9 7 -0.000000412 0.000002041 -0.000000555 10 6 -0.000000077 0.000000069 0.000000171 11 6 0.000000045 -0.000000326 -0.000001449 12 6 0.000000198 -0.000001204 0.000001285 13 6 -0.000000159 0.000000417 0.000000123 14 6 -0.000000109 0.000000959 -0.000002572 15 6 0.000000307 -0.000001039 -0.000001535 16 6 0.000000155 -0.000000640 -0.000000073 17 6 -0.000000287 0.000001831 0.000000611 18 6 0.000000112 -0.000001175 -0.000001588 19 6 0.000000165 -0.000000374 0.000000033 20 6 -0.000000384 0.000002205 0.000000523 21 6 0.000000217 -0.000001509 0.000003593 22 6 0.000000545 -0.000002608 -0.000001808 23 6 -0.000000241 0.000001083 0.000000191 24 6 0.000000154 -0.000000462 -0.000001284 25 6 -0.000000359 0.000000527 0.000004898 26 6 0.000000316 -0.000001277 -0.000001565 27 6 -0.000000172 0.000001032 -0.000000954 28 6 0.000000123 -0.000000660 -0.000001304 29 6 -0.000000319 0.000001652 -0.000000699 30 6 -0.000000194 0.000000835 -0.000000937 31 6 -0.000000121 0.000001546 -0.000000800 32 1 0.000000277 -0.000001178 -0.000001827 33 1 0.000000231 -0.000001327 0.000001313 34 1 0.000000393 -0.000002215 0.000000907 35 1 -0.000000283 0.000001859 -0.000002216 36 1 -0.000000184 0.000001446 -0.000002510 37 1 -0.000000036 0.000000646 -0.000003684 38 1 -0.000000322 0.000001429 0.000001679 39 1 -0.000000512 0.000002701 0.000000745 40 1 0.000000206 -0.000001242 -0.000000313 41 1 -0.000000637 0.000003299 0.000000784 42 1 0.000000446 -0.000002643 0.000003299 43 1 0.000000692 -0.000003497 -0.000002022 44 1 -0.000000323 0.000001133 0.000005637 45 1 0.000000490 -0.000002409 -0.000001955 46 1 -0.000000273 0.000001623 -0.000000662 47 1 0.000000283 -0.000001259 -0.000001599 48 1 -0.000000498 0.000002805 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000037 Search for a local minimum. Step number 222 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 222 DE= -1.18D-11 DEPred=-1.42D-12 R= 8.33D+00 Trust test= 8.33D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.82661583D-12. 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=T Rises=F RFO-DIIS coefs: 0.18387 0.81613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 0.00000 1.89092 A36 1.98158 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.135432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717538 2.571037 2 9 0 -3.569023 -1.119695 1.742119 3 9 0 -7.011745 -1.113248 -1.426511 4 8 0 -0.871375 0.273064 -1.265551 5 7 0 -2.120332 2.042581 0.712814 6 7 0 1.547397 -1.021880 0.237517 7 7 0 -1.811952 2.737051 -0.404605 8 7 0 -3.473016 3.764849 0.721302 9 7 0 8.646052 0.961561 -1.665545 10 6 0 -1.558781 -0.215588 -0.141354 11 6 0 -0.888444 -1.567465 0.263000 12 6 0 -1.430077 0.804263 1.015049 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806241 -2.524839 -0.929115 15 6 0 0.476069 -1.387611 0.873747 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518171 -0.259378 -1.770198 18 6 0 2.649624 -0.972638 1.061988 19 6 0 -5.304878 -1.123490 0.181524 20 6 0 -4.850656 -0.472856 -2.110420 21 6 0 -3.111915 2.667147 1.367501 22 6 0 2.402368 -1.318556 2.368227 23 6 0 -5.723343 -0.901798 -1.122333 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653395 3.757817 -0.355667 26 6 0 5.123527 -0.588487 1.258132 27 6 0 4.012535 -0.142309 -0.838905 28 6 0 6.332668 -0.196606 0.707981 29 6 0 5.216837 0.251294 -1.400578 30 6 0 6.386793 0.227272 -0.628474 31 6 0 7.632065 0.631925 -1.200412 32 1 0 -1.531291 -2.011218 1.029346 33 1 0 -0.370854 1.027312 1.166613 34 1 0 -1.849758 0.411554 1.941049 35 1 0 -0.150372 -2.115437 -1.698755 36 1 0 -1.797039 -2.688998 -1.360402 37 1 0 -0.407149 -3.490121 -0.606774 38 1 0 -1.063171 1.229312 -1.327843 39 1 0 -2.812914 0.067717 -2.525796 40 1 0 -5.990691 -1.460193 0.949701 41 1 0 -5.210850 -0.312626 -3.120347 42 1 0 -3.526578 2.297232 2.294923 43 1 0 3.085495 -1.356980 3.204659 44 1 0 -2.666590 4.519253 -1.123494 45 1 0 5.103907 -0.920209 2.290945 46 1 0 3.102742 -0.125548 -1.428277 47 1 0 7.237932 -0.218772 1.305234 48 1 0 5.258009 0.578677 -2.434067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081993 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803026 7 N 5.937858 4.750812 6.550339 2.774373 1.351300 8 N 7.162862 4.990997 6.397775 4.786301 2.189984 9 N 9.353281 12.851142 15.796473 9.550677 11.078818 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653844 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143441 5.873027 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137370 5.196568 6.605742 25 C 7.079823 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722205 12.439755 6.561257 7.726149 27 C 4.975674 8.068270 11.082542 4.920074 6.692804 28 C 6.079266 9.998251 13.545097 7.484227 8.744552 29 C 6.293515 9.431198 12.304506 6.089748 7.842779 30 C 6.767551 10.322418 13.489058 7.286218 8.801453 31 C 8.192396 11.712857 14.749166 8.511257 10.037909 32 H 2.768476 2.335639 6.072310 3.304541 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951595 6.939520 2.532281 5.194759 36 H 4.783735 3.902342 5.447983 3.104780 5.175962 37 H 3.818122 4.597136 7.066978 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871824 3.461616 6.134071 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188427 6.698278 44 H 8.013481 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692567 12.674611 7.055250 7.966068 46 H 4.905846 7.453334 10.162598 3.997371 6.046946 47 H 6.778647 10.853240 14.536706 8.521250 9.645817 48 H 7.116989 9.911684 12.426771 6.247253 8.153881 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612266 10.682331 12.665989 0.000000 10 C 3.231407 2.975143 4.500261 10.384963 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427785 1.547233 13 C 4.673094 3.425792 4.413725 11.829573 1.535099 14 C 3.026472 5.382755 7.028210 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928535 2.577940 17 C 5.502027 3.708721 4.733287 12.225791 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442053 19 C 6.853257 5.239071 5.248137 14.226298 3.868046 20 C 6.837348 4.737830 5.279648 13.580007 3.844457 21 C 6.049377 2.198897 1.323978 12.262063 3.605417 22 C 2.314934 6.472792 7.941883 7.775207 4.817181 23 C 7.397788 5.390301 5.499142 14.499886 4.333218 24 C 2.453921 6.697906 8.592397 5.395663 5.551378 25 C 6.390932 1.323776 1.353400 11.713767 4.126992 26 C 3.744087 7.869229 9.650921 4.833086 6.837460 27 C 2.830059 6.511834 8.586827 4.834392 5.615292 28 C 4.878651 8.728060 10.575668 3.510944 7.937046 29 C 4.215343 7.521624 9.610463 3.512008 6.907433 30 C 5.072482 8.577210 10.561826 2.592093 7.972801 31 C 6.467294 9.708466 11.697479 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451457 2.160266 34 H 4.061701 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174566 9.319125 2.831702 36 H 4.064219 5.509608 6.985308 11.066970 2.767778 37 H 3.259646 6.386862 7.987359 10.143911 3.502204 38 H 3.785932 1.919979 4.054046 9.718783 1.934198 39 H 5.275929 3.553410 4.964691 11.525922 2.708999 40 H 7.584333 6.075596 5.804474 15.064484 4.730885 41 H 7.579723 5.313030 5.865504 13.991202 4.713961 42 H 6.402706 3.228132 2.152452 12.870208 4.015213 43 H 3.358863 7.332998 8.684138 7.746891 5.836769 44 H 7.093249 2.103200 2.150051 11.871262 4.960903 45 H 4.108000 8.274699 9.898340 5.633974 7.127691 46 H 2.448955 5.778979 7.937031 5.653882 4.836742 47 H 5.845271 9.672685 11.442666 3.493067 8.914863 48 H 4.844356 7.665614 9.815235 3.495149 7.235746 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570819 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704369 8.343394 6.610269 4.731302 27 C 5.221576 5.827106 7.066212 5.376354 4.121959 28 C 7.363540 7.833022 9.447715 7.685361 5.978773 29 C 6.584059 7.093835 8.336221 6.648809 5.507581 30 C 7.546183 8.008592 9.450227 7.707415 6.308817 31 C 8.920648 9.330615 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750272 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874431 3.939328 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359227 6.877111 8.609988 6.919066 4.862489 46 H 4.568272 5.232670 6.222534 4.613666 3.713695 47 H 8.303205 8.732994 10.430753 8.661350 6.875693 48 H 7.046912 7.528465 8.586650 6.976519 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821782 4.537021 4.997877 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805585 1.470261 9.271656 9.174084 25 C 4.907325 4.345870 7.246307 5.580869 5.079932 26 C 9.131705 9.162862 2.511223 10.497474 10.528288 27 C 8.122978 7.588975 2.482009 9.424340 8.960032 28 C 10.328026 10.157969 3.780524 11.686264 11.536310 29 C 9.444111 8.757726 3.762024 10.728447 10.118434 30 C 10.474150 9.982418 4.273626 11.797281 11.356347 31 C 11.819737 11.200305 5.702437 13.128432 12.564513 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624091 5.471833 5.749616 34 H 2.893106 4.123966 4.788860 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575692 4.996020 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297249 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802242 7.096313 4.396607 5.369694 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896808 7.949801 6.364290 5.537627 45 H 9.253815 9.553523 2.745284 10.622325 10.893368 46 H 7.362246 6.631086 2.669138 8.618319 7.990149 47 H 11.258334 11.187211 4.656184 12.625503 12.564443 48 H 9.784757 8.841062 4.629541 11.014230 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810696 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632439 7.934565 0.000000 26 C 8.856276 3.028205 11.109427 1.403498 9.054017 27 C 7.969884 3.776492 9.769569 1.403040 7.738160 28 C 9.891219 4.411627 12.214531 2.425657 9.875127 29 C 9.103116 4.958786 11.004299 2.426308 8.679176 30 C 10.008115 5.219717 12.172678 2.803571 9.708974 31 C 11.232515 6.624899 13.443412 4.232401 10.783110 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825929 6.132690 4.648770 3.870787 34 H 2.647583 4.610460 5.110172 6.051159 4.137416 35 H 6.406697 4.867427 5.732642 4.897980 6.524118 36 H 6.152937 5.780640 4.320489 6.397097 6.580597 37 H 7.008956 4.632463 5.935245 5.357779 7.592185 38 H 3.678260 5.671202 5.128457 5.624171 3.141221 39 H 4.690863 7.285079 3.373465 7.429854 4.283893 40 H 5.049440 8.513267 2.162547 9.985747 6.330021 41 H 5.781466 9.439143 2.145188 9.847407 5.545497 42 H 1.081154 6.944904 5.170804 8.200663 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483305 6.223466 8.496762 1.081442 45 H 9.012302 2.731843 11.352539 2.165178 9.437383 46 H 7.364610 4.040697 8.865435 2.146876 7.025961 47 H 10.744847 5.071702 13.204328 3.408799 10.789356 48 H 9.427049 5.900526 11.158071 3.409678 8.775932 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141432 8.077001 7.520687 8.393764 33 H 5.727775 4.960263 6.829753 6.197980 7.037627 34 H 7.077653 6.511635 8.297133 7.818499 8.630017 35 H 6.236086 4.686402 7.176636 5.873437 7.026259 36 H 7.691755 6.364646 8.751135 7.605352 8.718684 37 H 6.518108 5.549354 7.615836 6.801289 7.744491 38 H 6.947438 5.280454 7.802324 6.356124 7.549514 39 H 8.816791 7.033950 9.704064 8.110285 9.394674 40 H 11.152617 10.246973 12.390330 11.578502 12.591279 41 H 11.227044 9.502884 12.162334 10.583585 11.874605 42 H 9.177507 8.521177 10.292830 9.710299 10.540679 43 H 2.921151 4.322642 4.257229 5.323285 5.301069 44 H 9.614940 8.149961 10.323772 8.968873 10.031445 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255476 0.000000 34 H 9.991111 2.608151 1.779345 0.000000 35 H 8.268172 3.059467 4.258617 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529435 1.776223 37 H 9.053874 2.475426 4.853186 4.878072 1.774293 38 H 8.716664 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313185 4.529720 4.582422 3.541085 40 H 13.949173 4.494021 6.149578 4.651186 6.446162 41 H 13.019938 5.800372 6.602956 6.118750 5.556931 42 H 11.811262 4.913817 3.583906 2.548084 6.842505 43 H 6.635637 5.145360 4.667421 5.392694 5.923644 44 H 11.008157 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841622 5.918611 7.088687 6.704754 46 H 4.597874 5.574041 4.486469 6.013992 3.823031 47 H 2.675311 8.954790 7.711392 9.131686 8.198069 48 H 2.675982 8.049682 6.697034 8.348049 6.086831 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509241 5.359047 4.690386 43 H 6.815657 5.592483 6.666626 8.346202 9.352681 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005248 6.735945 7.466519 9.319498 11.188415 46 H 5.530256 4.930979 4.381845 6.019708 9.493503 47 H 9.738497 8.532571 8.828270 10.760036 13.291502 48 H 7.848831 7.210279 6.450145 8.087600 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814442 4.166836 9.292442 0.000000 45 H 11.663852 9.210712 2.258236 10.081009 0.000000 46 H 8.486101 7.979973 4.793830 7.412979 4.297529 47 H 13.212371 11.098849 4.705961 11.244872 2.453101 48 H 10.529122 10.123524 6.345219 8.946787 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686483744 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2251. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3392 439. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2251. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 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 0.000000572 -0.000002852 -0.000001967 2 9 0.000000392 -0.000002052 -0.000000410 3 9 -0.000000237 0.000001374 0.000000282 4 8 -0.000000259 0.000001361 0.000000575 5 7 0.000000128 -0.000000854 0.000002721 6 7 0.000000101 -0.000000239 -0.000001354 7 7 -0.000000185 0.000000389 0.000003533 8 7 0.000000018 -0.000000870 0.000004969 9 7 -0.000000357 0.000002055 -0.000000577 10 6 -0.000000007 0.000000098 0.000000181 11 6 0.000000098 -0.000000337 -0.000001465 12 6 0.000000176 -0.000001179 0.000001289 13 6 -0.000000060 0.000000420 0.000000210 14 6 -0.000000117 0.000000983 -0.000002537 15 6 0.000000176 -0.000000993 -0.000001516 16 6 0.000000086 -0.000000660 -0.000000098 17 6 -0.000000368 0.000001848 0.000000492 18 6 0.000000275 -0.000001131 -0.000001494 19 6 0.000000064 -0.000000362 -0.000000097 20 6 -0.000000426 0.000002181 0.000000566 21 6 0.000000209 -0.000001657 0.000003721 22 6 0.000000514 -0.000002580 -0.000001868 23 6 -0.000000199 0.000001070 0.000000254 24 6 0.000000116 -0.000000470 -0.000001331 25 6 -0.000000119 0.000000246 0.000004778 26 6 0.000000234 -0.000001288 -0.000001605 27 6 -0.000000161 0.000001006 -0.000000832 28 6 0.000000149 -0.000000660 -0.000001347 29 6 -0.000000338 0.000001671 -0.000000700 30 6 -0.000000154 0.000000837 -0.000000926 31 6 -0.000000207 0.000001526 -0.000000768 32 1 0.000000260 -0.000001204 -0.000001823 33 1 0.000000203 -0.000001329 0.000001312 34 1 0.000000382 -0.000002229 0.000000932 35 1 -0.000000282 0.000001858 -0.000002221 36 1 -0.000000203 0.000001438 -0.000002522 37 1 -0.000000028 0.000000639 -0.000003690 38 1 -0.000000295 0.000001421 0.000001674 39 1 -0.000000505 0.000002702 0.000000741 40 1 0.000000237 -0.000001235 -0.000000314 41 1 -0.000000614 0.000003299 0.000000804 42 1 0.000000395 -0.000002666 0.000003372 43 1 0.000000679 -0.000003495 -0.000002034 44 1 -0.000000350 0.000001158 0.000005647 45 1 0.000000496 -0.000002431 -0.000001956 46 1 -0.000000274 0.000001650 -0.000000669 47 1 0.000000283 -0.000001281 -0.000001607 48 1 -0.000000495 0.000002824 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005647 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000011 Search for a local minimum. Step number 223 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 223 DE= -4.91D-11 DEPred=-9.14D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 5.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.62230004D-13. 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=T Rises=F RFO-DIIS coefs: 0.78809 0.21191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.592672D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717540 2.571038 2 9 0 -3.569022 -1.119693 1.742120 3 9 0 -7.011746 -1.113248 -1.426508 4 8 0 -0.871375 0.273062 -1.265552 5 7 0 -2.120330 2.042582 0.712811 6 7 0 1.547397 -1.021880 0.237518 7 7 0 -1.811951 2.737050 -0.404609 8 7 0 -3.473012 3.764850 0.721298 9 7 0 8.646051 0.961566 -1.665543 10 6 0 -1.558781 -0.215589 -0.141354 11 6 0 -0.888445 -1.567465 0.263000 12 6 0 -1.430075 0.804263 1.015048 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806242 -2.524841 -0.929114 15 6 0 0.476069 -1.387612 0.873747 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518171 -0.259379 -1.770197 18 6 0 2.649624 -0.972639 1.061989 19 6 0 -5.304878 -1.123489 0.181526 20 6 0 -4.850657 -0.472857 -2.110419 21 6 0 -3.111912 2.667149 1.367499 22 6 0 2.402368 -1.318558 2.368228 23 6 0 -5.723344 -0.901798 -1.122332 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653393 3.757816 -0.355671 26 6 0 5.123528 -0.588493 1.258130 27 6 0 4.012533 -0.142302 -0.838903 28 6 0 6.332669 -0.196612 0.707980 29 6 0 5.216835 0.251303 -1.400574 30 6 0 6.386792 0.227275 -0.628472 31 6 0 7.632064 0.631929 -1.200410 32 1 0 -1.531292 -2.011218 1.029347 33 1 0 -0.370852 1.027311 1.166611 34 1 0 -1.849757 0.411556 1.941047 35 1 0 -0.150372 -2.115439 -1.698755 36 1 0 -1.797039 -2.688999 -1.360401 37 1 0 -0.407151 -3.490122 -0.606772 38 1 0 -1.063171 1.229310 -1.327845 39 1 0 -2.812914 0.067714 -2.525797 40 1 0 -5.990691 -1.460190 0.949704 41 1 0 -5.210851 -0.312628 -3.120346 42 1 0 -3.526574 2.297236 2.294921 43 1 0 3.085495 -1.356981 3.204659 44 1 0 -2.666588 4.519251 -1.123499 45 1 0 5.103908 -0.920222 2.290942 46 1 0 3.102739 -0.125535 -1.428272 47 1 0 7.237934 -0.218782 1.305232 48 1 0 5.258006 0.578692 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719876 3.128346 4.803025 7 N 5.937860 4.750811 6.550339 2.774373 1.351300 8 N 7.162864 4.990997 6.397776 4.786301 2.189984 9 N 9.353281 12.851141 15.796474 9.550676 11.078814 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832683 6.107910 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143442 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636239 11.137370 5.196568 6.605740 25 C 7.079824 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722204 12.439755 6.561258 7.726151 27 C 4.975673 8.068268 11.082542 4.920072 6.692797 28 C 6.079266 9.998250 13.545097 7.484228 8.744552 29 C 6.293515 9.431196 12.304506 6.089746 7.842772 30 C 6.767551 10.322416 13.489058 7.286217 8.801449 31 C 8.192396 11.712856 14.749166 8.511257 10.037905 32 H 2.768476 2.335639 6.072310 3.304540 4.108583 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951595 6.939521 2.532281 5.194759 36 H 4.783735 3.902343 5.447984 3.104780 5.175962 37 H 3.818121 4.597136 7.066978 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871825 3.461617 6.134073 4.881018 2.132005 43 H 2.447239 6.817472 11.111317 6.188428 6.698279 44 H 8.013482 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692567 12.674611 7.055252 7.966073 46 H 4.905846 7.453331 10.162597 3.997367 6.046935 47 H 6.778647 10.853240 14.536706 8.521251 9.645819 48 H 7.116989 9.911681 12.426770 6.247250 8.153871 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682326 12.665983 0.000000 10 C 3.231406 2.975143 4.500261 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427782 1.547233 13 C 4.673094 3.425792 4.413726 11.829572 1.535099 14 C 3.026472 5.382755 7.028210 10.101643 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928534 2.577940 17 C 5.502027 3.708721 4.733288 12.225791 2.548383 18 C 1.377346 5.984843 7.748971 6.865691 4.442052 19 C 6.853257 5.239071 5.248138 14.226298 3.868046 20 C 6.837348 4.737829 5.279649 13.580008 3.844457 21 C 6.049376 2.198897 1.323978 12.262057 3.605417 22 C 2.314934 6.472793 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499143 14.499886 4.333218 24 C 2.453921 6.697905 8.592394 5.395663 5.551378 25 C 6.390931 1.323776 1.353400 11.713761 4.126992 26 C 3.744087 7.869231 9.650922 4.833086 6.837460 27 C 2.830059 6.511827 8.586819 4.834392 5.615290 28 C 4.878651 8.728061 10.575668 3.510944 7.937046 29 C 4.215343 7.521617 9.610454 3.512008 6.907431 30 C 5.072482 8.577207 10.561822 2.592093 7.972800 31 C 6.467294 9.708462 11.697473 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451453 2.160266 34 H 4.061700 3.303249 3.920119 11.111795 2.194169 35 H 2.797756 5.289831 7.174566 9.319127 2.831702 36 H 4.064220 5.509607 6.985308 11.066972 2.767778 37 H 3.259647 6.386862 7.987359 10.143913 3.502204 38 H 3.785932 1.919978 4.054046 9.718781 1.934199 39 H 5.275930 3.553409 4.964692 11.525923 2.708999 40 H 7.584332 6.075596 5.804475 15.064483 4.730885 41 H 7.579723 5.313030 5.865505 13.991203 4.713961 42 H 6.402704 3.228132 2.152452 12.870202 4.015214 43 H 3.358863 7.332999 8.684138 7.746890 5.836769 44 H 7.093248 2.103200 2.150051 11.871257 4.960903 45 H 4.107999 8.274704 9.898346 5.633975 7.127692 46 H 2.448955 5.778967 7.937019 5.653883 4.836738 47 H 5.845271 9.672688 11.442669 3.493067 8.914864 48 H 4.844356 7.665603 9.815222 3.495149 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828231 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631221 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570817 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704370 8.343395 6.610268 4.731302 27 C 5.221576 5.827101 7.066210 5.376357 4.121959 28 C 7.363540 7.833022 9.447715 7.685361 5.978773 29 C 6.584059 7.093830 8.336220 6.648812 5.507581 30 C 7.546184 8.008589 9.450226 7.707416 6.308817 31 C 8.920648 9.330612 10.749539 9.013534 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874431 3.939329 6.406796 5.623076 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359227 6.877114 8.609989 6.919063 4.862488 46 H 4.568273 5.232662 6.222531 4.613671 3.713695 47 H 8.303205 8.732995 10.430754 8.661349 6.875693 48 H 7.046913 7.528457 8.586648 6.976523 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309843 6.821781 4.537022 4.997878 22 C 6.661480 7.300767 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805586 1.470261 9.271656 9.174084 25 C 4.907325 4.345870 7.246306 5.580869 5.079932 26 C 9.131705 9.162862 2.511223 10.497474 10.528289 27 C 8.122977 7.588974 2.482009 9.424338 8.960031 28 C 10.328026 10.157970 3.780524 11.686264 11.536311 29 C 9.444110 8.757726 3.762024 10.728446 10.118433 30 C 10.474149 9.982418 4.273626 11.797280 11.356347 31 C 11.819736 11.200305 5.702437 13.128431 12.564513 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624089 5.471832 5.749616 34 H 2.893106 4.123966 4.788859 4.170149 5.118786 35 H 4.556735 3.846054 4.094835 5.575693 4.996021 36 H 3.357625 3.005542 5.346651 4.139238 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706030 4.802243 7.096311 4.396609 5.369696 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537627 45 H 9.253815 9.553524 2.745284 10.622325 10.893369 46 H 7.362243 6.631085 2.669138 8.618318 7.990148 47 H 11.258334 11.187212 4.656184 12.625504 12.564444 48 H 9.784755 8.841061 4.629541 11.014229 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075058 8.853523 0.000000 24 C 7.810694 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934563 0.000000 26 C 8.856277 3.028205 11.109428 1.403498 9.054019 27 C 7.969877 3.776492 9.769568 1.403040 7.738152 28 C 9.891218 4.411627 12.214531 2.425657 9.875128 29 C 9.103108 4.958786 11.004298 2.426308 8.679167 30 C 10.008110 5.219717 12.172678 2.803571 9.708969 31 C 11.232510 6.624899 13.443412 4.232401 10.783105 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825929 6.132690 4.648767 3.870787 34 H 2.647583 4.610460 5.110172 6.051157 4.137416 35 H 6.406698 4.867427 5.732643 4.897981 6.524118 36 H 6.152938 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632462 5.935245 5.357780 7.592185 38 H 3.678260 5.671202 5.128457 5.624171 3.141221 39 H 4.690864 7.285080 3.373465 7.429854 4.283893 40 H 5.049441 8.513267 2.162546 9.985746 6.330021 41 H 5.781467 9.439144 2.145188 9.847408 5.545497 42 H 1.081154 6.944904 5.170806 8.200660 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483306 6.223466 8.496761 1.081442 45 H 9.012307 2.731843 11.352540 2.165178 9.437389 46 H 7.364599 4.040697 8.865434 2.146876 7.025948 47 H 10.744849 5.071702 13.204328 3.408799 10.789359 48 H 9.427038 5.900526 11.158070 3.409678 8.775919 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077001 7.520687 8.393764 33 H 5.727776 4.960256 6.829753 6.197974 7.037623 34 H 7.077654 6.511630 8.297133 7.818494 8.630014 35 H 6.236085 4.686406 7.176635 5.873440 7.026260 36 H 7.691754 6.364649 8.751134 7.605355 8.718685 37 H 6.518107 5.549359 7.615835 6.801294 7.744493 38 H 6.947439 5.280450 7.802325 6.356120 7.549513 39 H 8.816792 7.033950 9.704065 8.110284 9.394674 40 H 11.152616 10.246972 12.390330 11.578500 12.591278 41 H 11.227045 9.502884 12.162335 10.583585 11.874606 42 H 9.177507 8.521170 10.292829 9.710291 10.540674 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614942 8.149952 10.323773 8.968864 10.031441 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255476 0.000000 34 H 9.991108 2.608151 1.779345 0.000000 35 H 8.268173 3.059467 4.258616 4.745711 0.000000 36 H 9.998107 2.498180 4.714951 4.529435 1.776223 37 H 9.053876 2.475426 4.853186 4.878072 1.774293 38 H 8.716662 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541086 40 H 13.949172 4.494020 6.149578 4.651186 6.446162 41 H 13.019939 5.800372 6.602956 6.118750 5.556932 42 H 11.811257 4.913818 3.583905 2.548084 6.842506 43 H 6.635637 5.145360 4.667422 5.392694 5.923644 44 H 11.008152 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841621 5.918615 7.088690 6.704751 46 H 4.597875 5.574041 4.486459 6.013984 3.823037 47 H 2.675311 8.954790 7.711393 9.131687 8.198067 48 H 2.675982 8.049683 6.697025 8.348042 6.086836 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943002 6.141593 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666627 8.346203 9.352680 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005245 6.735941 7.466523 9.319499 11.188415 46 H 5.530261 4.930987 4.381837 6.019706 9.493501 47 H 9.738496 8.532569 8.828272 10.760037 13.291502 48 H 7.848835 7.210286 6.450139 8.087599 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814442 4.166836 9.292443 0.000000 45 H 11.663853 9.210716 2.258236 10.081016 0.000000 46 H 8.486101 7.979962 4.793830 7.412966 4.297529 47 H 13.212372 11.098850 4.705961 11.244876 2.453101 48 H 10.529122 10.123513 6.345219 8.946774 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686970457 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2415 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 813 237. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 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 0.000000579 -0.000002844 -0.000001972 2 9 0.000000402 -0.000002063 -0.000000371 3 9 -0.000000182 0.000001383 0.000000294 4 8 -0.000000279 0.000001366 0.000000569 5 7 0.000000250 -0.000000782 0.000002508 6 7 0.000000154 -0.000000231 -0.000001360 7 7 -0.000000305 0.000000433 0.000003642 8 7 -0.000000091 -0.000000731 0.000004959 9 7 -0.000000367 0.000002044 -0.000000580 10 6 0.000000054 0.000000131 0.000000188 11 6 0.000000125 -0.000000348 -0.000001475 12 6 0.000000158 -0.000001146 0.000001305 13 6 0.000000012 0.000000430 0.000000220 14 6 -0.000000115 0.000000975 -0.000002536 15 6 0.000000118 -0.000001008 -0.000001484 16 6 0.000000004 -0.000000682 -0.000000064 17 6 -0.000000434 0.000001860 0.000000398 18 6 0.000000355 -0.000001117 -0.000001452 19 6 0.000000026 -0.000000358 -0.000000162 20 6 -0.000000461 0.000002164 0.000000612 21 6 0.000000203 -0.000001769 0.000003798 22 6 0.000000508 -0.000002570 -0.000001928 23 6 -0.000000181 0.000001072 0.000000250 24 6 0.000000104 -0.000000466 -0.000001343 25 6 0.000000070 0.000000084 0.000004716 26 6 0.000000118 -0.000001281 -0.000001630 27 6 -0.000000185 0.000000956 -0.000000738 28 6 0.000000126 -0.000000701 -0.000001171 29 6 -0.000000500 0.000001646 -0.000000786 30 6 -0.000000206 0.000000819 -0.000000915 31 6 0.000000019 0.000001603 -0.000000857 32 1 0.000000253 -0.000001211 -0.000001816 33 1 0.000000194 -0.000001344 0.000001310 34 1 0.000000375 -0.000002244 0.000000946 35 1 -0.000000280 0.000001864 -0.000002224 36 1 -0.000000215 0.000001437 -0.000002526 37 1 -0.000000028 0.000000640 -0.000003689 38 1 -0.000000301 0.000001412 0.000001686 39 1 -0.000000490 0.000002709 0.000000746 40 1 0.000000252 -0.000001234 -0.000000314 41 1 -0.000000601 0.000003300 0.000000818 42 1 0.000000360 -0.000002673 0.000003422 43 1 0.000000664 -0.000003496 -0.000002050 44 1 -0.000000371 0.000001180 0.000005658 45 1 0.000000510 -0.000002406 -0.000001964 46 1 -0.000000250 0.000001639 -0.000000679 47 1 0.000000319 -0.000001257 -0.000001603 48 1 -0.000000467 0.000002817 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000044 Search for a local minimum. Step number 224 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 224 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.11737706D-12. 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=T Rises=F RFO-DIIS coefs: 0.24510 0.75490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 -0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A54 1.92750 -0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 0.00000 -0.00000 0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 -0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 -0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 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0.00565 D25 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 0.00000 0.00000 0.00000 0.00714 D27 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00811 D29 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 -0.00000 -0.00000 -0.00000 -0.91888 D31 1.25047 -0.00000 -0.00000 -0.00000 -0.00000 1.25047 D32 -2.98444 -0.00000 -0.00000 -0.00000 -0.00000 -2.98445 D33 -2.98909 -0.00000 -0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 -0.00000 -0.00000 -0.00000 -0.81974 D35 1.22853 -0.00000 -0.00000 -0.00000 -0.00000 1.22853 D36 1.17730 -0.00000 -0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 -0.00000 -0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 -0.00000 -0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 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D78 0.00312 0.00000 -0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 -0.00000 0.00000 0.00000 -3.14108 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 0.00000 -0.00000 0.00000 0.00000 0.00114 D86 -3.13687 -0.00000 -0.00000 0.00000 -0.00000 -3.13687 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 -0.00000 -0.00000 0.00000 -0.00000 0.00132 D89 -3.05954 -0.00000 -0.00000 0.00000 -0.00000 -3.05954 D90 0.08261 -0.00000 -0.00000 0.00000 -0.00000 0.08261 D91 0.08560 -0.00000 -0.00000 0.00000 -0.00000 0.08559 D92 -3.05544 -0.00000 -0.00000 0.00000 -0.00000 -3.05544 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 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D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.665754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717535 2.571039 2 9 0 -3.569024 -1.119696 1.742118 3 9 0 -7.011744 -1.113250 -1.426513 4 8 0 -0.871374 0.273066 -1.265549 5 7 0 -2.120333 2.042582 0.712815 6 7 0 1.547397 -1.021879 0.237518 7 7 0 -1.811953 2.737052 -0.404603 8 7 0 -3.473019 3.764848 0.721302 9 7 0 8.646053 0.961557 -1.665548 10 6 0 -1.558781 -0.215588 -0.141353 11 6 0 -0.888444 -1.567464 0.263001 12 6 0 -1.430078 0.804264 1.015051 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806240 -2.524838 -0.929114 15 6 0 0.476069 -1.387609 0.873748 16 6 0 -3.968786 -0.897418 0.469185 17 6 0 -3.518170 -0.259377 -1.770198 18 6 0 2.649625 -0.972637 1.061989 19 6 0 -5.304878 -1.123492 0.181522 20 6 0 -4.850655 -0.472856 -2.110421 21 6 0 -3.111918 2.667146 1.367501 22 6 0 2.402368 -1.318553 2.368228 23 6 0 -5.723342 -0.901799 -1.122335 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653396 3.757817 -0.355666 26 6 0 5.123528 -0.588488 1.258131 27 6 0 4.012535 -0.142309 -0.838905 28 6 0 6.332669 -0.196609 0.707980 29 6 0 5.216838 0.251293 -1.400578 30 6 0 6.386794 0.227270 -0.628475 31 6 0 7.632066 0.631922 -1.200413 32 1 0 -1.531291 -2.011217 1.029347 33 1 0 -0.370855 1.027313 1.166615 34 1 0 -1.849760 0.411555 1.941049 35 1 0 -0.150372 -2.115435 -1.698755 36 1 0 -1.797038 -2.688997 -1.360401 37 1 0 -0.407148 -3.490119 -0.606773 38 1 0 -1.063171 1.229314 -1.327841 39 1 0 -2.812913 0.067719 -2.525796 40 1 0 -5.990691 -1.460195 0.949699 41 1 0 -5.210848 -0.312626 -3.120348 42 1 0 -3.526581 2.297231 2.294923 43 1 0 3.085495 -1.356976 3.204659 44 1 0 -2.666591 4.519253 -1.123493 45 1 0 5.103908 -0.920210 2.290944 46 1 0 3.102742 -0.125547 -1.428276 47 1 0 7.237934 -0.218775 1.305233 48 1 0 5.258009 0.578676 -2.434068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803028 7 N 5.937857 4.750812 6.550339 2.774373 1.351300 8 N 7.162861 4.990997 6.397775 4.786301 2.189985 9 N 9.353281 12.851144 15.796473 9.550678 11.078822 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091806 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143440 5.873027 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636241 11.137370 5.196568 6.605744 25 C 7.079822 5.387876 6.623382 4.018331 2.089938 26 C 4.704441 8.722206 12.439755 6.561257 7.726152 27 C 4.975674 8.068271 11.082542 4.920074 6.692806 28 C 6.079266 9.998253 13.545097 7.484227 8.744555 29 C 6.293515 9.431199 12.304505 6.089748 7.842782 30 C 6.767551 10.322419 13.489058 7.286218 8.801456 31 C 8.192396 11.712859 14.749166 8.511258 10.037913 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951594 6.939518 2.532281 5.194759 36 H 4.783736 3.902341 5.447982 3.104781 5.175962 37 H 3.818123 4.597135 7.066977 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871824 3.461616 6.134070 4.881018 2.132005 43 H 2.447239 6.817474 11.111318 6.188426 6.698278 44 H 8.013479 6.389355 7.120201 4.612276 3.131186 45 H 4.435788 8.692568 12.674611 7.055250 7.966071 46 H 4.905846 7.453335 10.162597 3.997371 6.046947 47 H 6.778647 10.853242 14.536706 8.521250 9.645820 48 H 7.116989 9.911685 12.426770 6.247253 8.153884 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612266 10.682334 12.665994 0.000000 10 C 3.231407 2.975143 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427788 1.547233 13 C 4.673094 3.425792 4.413725 11.829574 1.535099 14 C 3.026471 5.382755 7.028210 10.101640 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522449 4.315647 4.695325 12.928536 2.577940 17 C 5.502027 3.708721 4.733286 12.225791 2.548384 18 C 1.377346 5.984844 7.748974 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226299 3.868046 20 C 6.837347 4.737830 5.279647 13.580007 3.844457 21 C 6.049379 2.198897 1.323978 12.262068 3.605417 22 C 2.314934 6.472792 7.941883 7.775207 4.817181 23 C 7.397788 5.390301 5.499141 14.499886 4.333218 24 C 2.453921 6.697908 8.592400 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713771 4.126991 26 C 3.744087 7.869231 9.650924 4.833086 6.837460 27 C 2.830059 6.511835 8.586829 4.834392 5.615293 28 C 4.878651 8.728063 10.575672 3.510944 7.937047 29 C 4.215343 7.521627 9.610466 3.512008 6.907434 30 C 5.072482 8.577213 10.561830 2.592094 7.972802 31 C 6.467294 9.708469 11.697483 1.163263 9.290401 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956705 2.732892 4.161228 9.451461 2.160266 34 H 4.061703 3.303249 3.920119 11.111802 2.194169 35 H 2.797756 5.289831 7.174565 9.319124 2.831702 36 H 4.064219 5.509608 6.985307 11.066969 2.767779 37 H 3.259645 6.386862 7.987359 10.143908 3.502204 38 H 3.785932 1.919978 4.054046 9.718785 1.934199 39 H 5.275929 3.553409 4.964690 11.525922 2.708999 40 H 7.584333 6.075596 5.804474 15.064485 4.730885 41 H 7.579722 5.313030 5.865503 13.991201 4.713961 42 H 6.402708 3.228132 2.152452 12.870213 4.015213 43 H 3.358863 7.332997 8.684138 7.746891 5.836768 44 H 7.093250 2.103200 2.150051 11.871266 4.960903 45 H 4.108000 8.274701 9.898344 5.633975 7.127691 46 H 2.448955 5.778980 7.937033 5.653883 4.836743 47 H 5.845271 9.672688 11.442671 3.493067 8.914864 48 H 4.844356 7.665616 9.815238 3.495149 7.235746 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570821 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146578 26 C 6.171911 6.704372 8.343395 6.610268 4.731302 27 C 5.221576 5.827108 7.066212 5.376354 4.121959 28 C 7.363540 7.833025 9.447716 7.685360 5.978773 29 C 6.584059 7.093838 8.336222 6.648808 5.507581 30 C 7.546183 8.008595 9.450228 7.707414 6.308817 31 C 8.920648 9.330618 10.749540 9.013531 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092273 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623078 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359227 6.877113 8.609989 6.919065 4.862489 46 H 4.568272 5.232672 6.222534 4.613665 3.713695 47 H 8.303205 8.732997 10.430754 8.661349 6.875693 48 H 7.046912 7.528467 8.586650 6.976518 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309842 6.821784 4.537021 4.997876 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174084 25 C 4.907325 4.345870 7.246308 5.580870 5.079931 26 C 9.131706 9.162862 2.511223 10.497474 10.528288 27 C 8.122979 7.588974 2.482009 9.424340 8.960031 28 C 10.328027 10.157969 3.780524 11.686265 11.536310 29 C 9.444112 8.757726 3.762024 10.728447 10.118433 30 C 10.474150 9.982418 4.273626 11.797282 11.356347 31 C 11.819738 11.200305 5.702437 13.128432 12.564512 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893106 4.123966 4.788862 4.170149 5.118785 35 H 4.556734 3.846053 4.094835 5.575691 4.996019 36 H 3.357623 3.005542 5.346651 4.139236 3.846867 37 H 4.534871 4.633542 4.297248 5.496371 5.577597 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802241 7.096315 4.396607 5.369693 43 H 7.580033 8.340403 2.220076 8.921448 9.592405 44 H 5.794192 4.896807 7.949801 6.364290 5.537627 45 H 9.253816 9.553523 2.745284 10.622326 10.893368 46 H 7.362246 6.631086 2.669138 8.618319 7.990149 47 H 11.258335 11.187211 4.656184 12.625504 12.564443 48 H 9.784758 8.841062 4.629541 11.014230 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810699 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632439 7.934567 0.000000 26 C 8.856279 3.028204 11.109427 1.403498 9.054019 27 C 7.969887 3.776492 9.769568 1.403040 7.738162 28 C 9.891223 4.411627 12.214531 2.425657 9.875131 29 C 9.103119 4.958786 11.004298 2.426308 8.679179 30 C 10.008119 5.219717 12.172678 2.803571 9.708977 31 C 11.232520 6.624899 13.443412 4.232401 10.783114 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825929 6.132690 4.648772 3.870787 34 H 2.647582 4.610461 5.110172 6.051162 4.137416 35 H 6.406697 4.867428 5.732641 4.897979 6.524117 36 H 6.152937 5.780640 4.320488 6.397097 6.580597 37 H 7.008955 4.632463 5.935244 5.357778 7.592185 38 H 3.678260 5.671201 5.128457 5.624172 3.141221 39 H 4.690862 7.285079 3.373465 7.429854 4.283892 40 H 5.049440 8.513268 2.162547 9.985748 6.330021 41 H 5.781465 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944906 5.170803 8.200666 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471830 44 H 3.135867 8.483304 6.223467 8.496764 1.081442 45 H 9.012306 2.731843 11.352540 2.165178 9.437386 46 H 7.364612 4.040697 8.865435 2.146876 7.025962 47 H 10.744852 5.071702 13.204328 3.408799 10.789359 48 H 9.427052 5.900526 11.158070 3.409678 8.775934 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077001 7.520687 8.393764 33 H 5.727777 4.960266 6.829756 6.197984 7.037630 34 H 7.077656 6.511637 8.297137 7.818502 8.630020 35 H 6.236085 4.686402 7.176635 5.873436 7.026258 36 H 7.691754 6.364646 8.751134 7.605352 8.718683 37 H 6.518106 5.549353 7.615834 6.801287 7.744489 38 H 6.947438 5.280454 7.802325 6.356125 7.549516 39 H 8.816791 7.033950 9.704063 8.110284 9.394673 40 H 11.152618 10.246974 12.390331 11.578502 12.591280 41 H 11.227044 9.502883 12.162334 10.583584 11.874605 42 H 9.177511 8.521180 10.292835 9.710302 10.540684 43 H 2.921151 4.322642 4.257229 5.323285 5.301069 44 H 9.614942 8.149962 10.323775 8.968875 10.031448 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354993 3.255475 0.000000 34 H 9.991115 2.608150 1.779345 0.000000 35 H 8.268171 3.059467 4.258617 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529434 1.776223 37 H 9.053872 2.475426 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313185 4.529720 4.582422 3.541085 40 H 13.949174 4.494021 6.149578 4.651186 6.446160 41 H 13.019937 5.800373 6.602956 6.118749 5.556930 42 H 11.811267 4.913817 3.583906 2.548084 6.842505 43 H 6.635638 5.145360 4.667420 5.392695 5.923644 44 H 11.008161 6.969266 4.765359 5.189587 7.119085 45 H 4.581515 6.841621 5.918614 7.088690 6.704753 46 H 4.597875 5.574041 4.486471 6.013993 3.823031 47 H 2.675311 8.954790 7.711395 9.131690 8.198068 48 H 2.675983 8.049682 6.697037 8.348052 6.086830 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704100 2.417849 0.000000 40 H 4.943000 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359046 4.690386 43 H 6.815657 5.592484 6.666625 8.346202 9.352682 44 H 7.264373 8.337993 3.665572 4.669478 7.148536 45 H 8.005247 6.735943 7.466520 9.319497 11.188416 46 H 5.530256 4.930978 4.381845 6.019707 9.493503 47 H 9.738496 8.532569 8.828271 10.760036 13.291503 48 H 7.848830 7.210278 6.450146 8.087600 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814441 4.166837 9.292441 0.000000 45 H 11.663852 9.210716 2.258236 10.081012 0.000000 46 H 8.486100 7.979975 4.793830 7.412980 4.297529 47 H 13.212371 11.098854 4.705961 11.244876 2.453101 48 H 10.529120 10.123528 6.345219 8.946790 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685993965 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2327 1774. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 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 0.000000561 -0.000002861 -0.000001958 2 9 0.000000373 -0.000002044 -0.000000455 3 9 -0.000000298 0.000001366 0.000000269 4 8 -0.000000261 0.000001352 0.000000584 5 7 0.000000021 -0.000000904 0.000002914 6 7 0.000000043 -0.000000254 -0.000001351 7 7 -0.000000091 0.000000344 0.000003451 8 7 0.000000108 -0.000001002 0.000004989 9 7 -0.000000367 0.000002053 -0.000000572 10 6 -0.000000053 0.000000066 0.000000165 11 6 0.000000082 -0.000000330 -0.000001458 12 6 0.000000190 -0.000001201 0.000001264 13 6 -0.000000134 0.000000418 0.000000179 14 6 -0.000000118 0.000000985 -0.000002545 15 6 0.000000263 -0.000000971 -0.000001545 16 6 0.000000179 -0.000000633 -0.000000111 17 6 -0.000000300 0.000001840 0.000000590 18 6 0.000000168 -0.000001135 -0.000001543 19 6 0.000000102 -0.000000370 -0.000000025 20 6 -0.000000384 0.000002200 0.000000523 21 6 0.000000214 -0.000001564 0.000003632 22 6 0.000000520 -0.000002599 -0.000001803 23 6 -0.000000217 0.000001068 0.000000241 24 6 0.000000132 -0.000000470 -0.000001317 25 6 -0.000000275 0.000000403 0.000004831 26 6 0.000000340 -0.000001277 -0.000001576 27 6 -0.000000148 0.000001034 -0.000000926 28 6 0.000000162 -0.000000611 -0.000001487 29 6 -0.000000190 0.000001675 -0.000000633 30 6 -0.000000115 0.000000849 -0.000000939 31 6 -0.000000364 0.000001474 -0.000000694 32 1 0.000000271 -0.000001204 -0.000001827 33 1 0.000000221 -0.000001319 0.000001316 34 1 0.000000386 -0.000002218 0.000000914 35 1 -0.000000288 0.000001853 -0.000002211 36 1 -0.000000193 0.000001438 -0.000002519 37 1 -0.000000027 0.000000638 -0.000003690 38 1 -0.000000296 0.000001424 0.000001673 39 1 -0.000000516 0.000002699 0.000000742 40 1 0.000000220 -0.000001238 -0.000000312 41 1 -0.000000628 0.000003298 0.000000792 42 1 0.000000428 -0.000002652 0.000003318 43 1 0.000000695 -0.000003497 -0.000002015 44 1 -0.000000334 0.000001139 0.000005645 45 1 0.000000480 -0.000002434 -0.000001941 46 1 -0.000000297 0.000001641 -0.000000665 47 1 0.000000250 -0.000001282 -0.000001609 48 1 -0.000000514 0.000002810 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000020 Search for a local minimum. Step number 225 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 225 DE= 4.77D-11 DEPred=-2.67D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.71263375D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 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2.10626 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.418005D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717544 2.571037 2 9 0 -3.569021 -1.119691 1.742121 3 9 0 -7.011747 -1.113246 -1.426504 4 8 0 -0.871375 0.273059 -1.265555 5 7 0 -2.120327 2.042581 0.712808 6 7 0 1.547396 -1.021881 0.237518 7 7 0 -1.811949 2.737048 -0.404613 8 7 0 -3.473007 3.764852 0.721296 9 7 0 8.646049 0.961573 -1.665540 10 6 0 -1.558781 -0.215591 -0.141356 11 6 0 -0.888445 -1.567467 0.263000 12 6 0 -1.430074 0.804263 1.015045 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806243 -2.524843 -0.929114 15 6 0 0.476068 -1.387614 0.873747 16 6 0 -3.968786 -0.897415 0.469188 17 6 0 -3.518172 -0.259381 -1.770197 18 6 0 2.649623 -0.972641 1.061989 19 6 0 -5.304879 -1.123487 0.181528 20 6 0 -4.850659 -0.472858 -2.110417 21 6 0 -3.111908 2.667151 1.367497 22 6 0 2.402367 -1.318561 2.368227 23 6 0 -5.723345 -0.901797 -1.122329 24 6 0 3.944635 -0.566128 0.496868 25 6 0 -2.653389 3.757816 -0.355675 26 6 0 5.123528 -0.588497 1.258130 27 6 0 4.012531 -0.142297 -0.838900 28 6 0 6.332668 -0.196613 0.707980 29 6 0 5.216833 0.251309 -1.400572 30 6 0 6.386791 0.227278 -0.628470 31 6 0 7.632062 0.631934 -1.200407 32 1 0 -1.531293 -2.011219 1.029346 33 1 0 -0.370850 1.027310 1.166607 34 1 0 -1.849755 0.411556 1.941046 35 1 0 -0.150373 -2.115442 -1.698754 36 1 0 -1.797040 -2.689001 -1.360401 37 1 0 -0.407152 -3.490125 -0.606771 38 1 0 -1.063170 1.229307 -1.327848 39 1 0 -2.812916 0.067711 -2.525797 40 1 0 -5.990691 -1.460187 0.949707 41 1 0 -5.210853 -0.312630 -3.120344 42 1 0 -3.526569 2.297239 2.294921 43 1 0 3.085494 -1.356985 3.204658 44 1 0 -2.666585 4.519250 -1.123503 45 1 0 5.103909 -0.920229 2.290940 46 1 0 3.102737 -0.125528 -1.428270 47 1 0 7.237933 -0.218786 1.305231 48 1 0 5.258003 0.578703 -2.434058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128346 4.803022 7 N 5.937863 4.750811 6.550338 2.774372 1.351300 8 N 7.162866 4.990998 6.397778 4.786302 2.189984 9 N 9.353281 12.851138 15.796474 9.550675 11.078807 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977697 4.400756 5.653841 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832684 6.107912 4.205309 1.342362 22 C 1.712523 6.007416 10.152226 5.143444 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636237 11.137370 5.196568 6.605737 25 C 7.079827 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722203 12.439755 6.561259 7.726149 27 C 4.975673 8.068266 11.082542 4.920071 6.692791 28 C 6.079266 9.998249 13.545097 7.484228 8.744550 29 C 6.293515 9.431193 12.304506 6.089744 7.842765 30 C 6.767551 10.322414 13.489058 7.286216 8.801444 31 C 8.192396 11.712853 14.749167 8.511256 10.037899 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939523 2.532281 5.194759 36 H 4.783734 3.902345 5.447985 3.104779 5.175962 37 H 3.818119 4.597137 7.066979 3.848513 5.940294 38 H 5.212535 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461618 6.134075 4.881019 2.132005 43 H 2.447239 6.817470 11.111317 6.188430 6.698280 44 H 8.013485 6.389354 7.120201 4.612276 3.131186 45 H 4.435788 8.692566 12.674611 7.055254 7.966074 46 H 4.905846 7.453328 10.162598 3.997364 6.046926 47 H 6.778647 10.853238 14.536706 8.521252 9.645817 48 H 7.116989 9.911679 12.426771 6.247247 8.153862 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612266 10.682320 12.665973 0.000000 10 C 3.231406 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427777 1.547233 13 C 4.673093 3.425791 4.413727 11.829571 1.535099 14 C 3.026473 5.382755 7.028211 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502028 3.708721 4.733289 12.225791 2.548383 18 C 1.377346 5.984842 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226297 3.868046 20 C 6.837348 4.737829 5.279650 13.580008 3.844457 21 C 6.049373 2.198897 1.323978 12.262049 3.605418 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397788 5.390300 5.499144 14.499886 4.333218 24 C 2.453921 6.697902 8.592390 5.395662 5.551377 25 C 6.390929 1.323776 1.353400 11.713753 4.126992 26 C 3.744087 7.869231 9.650920 4.833085 6.837460 27 C 2.830059 6.511820 8.586810 4.834392 5.615288 28 C 4.878651 8.728059 10.575664 3.510943 7.937046 29 C 4.215344 7.521610 9.610444 3.512008 6.907428 30 C 5.072482 8.577202 10.561814 2.592093 7.972799 31 C 6.467294 9.708457 11.697465 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956698 2.732892 4.161228 9.451447 2.160266 34 H 4.061697 3.303249 3.920119 11.111790 2.194168 35 H 2.797757 5.289830 7.174567 9.319129 2.831703 36 H 4.064220 5.509606 6.985309 11.066974 2.767778 37 H 3.259649 6.386862 7.987360 10.143917 3.502204 38 H 3.785931 1.919978 4.054046 9.718778 1.934199 39 H 5.275930 3.553409 4.964693 11.525923 2.708999 40 H 7.584332 6.075595 5.804476 15.064482 4.730885 41 H 7.579723 5.313030 5.865506 13.991204 4.713961 42 H 6.402701 3.228132 2.152452 12.870193 4.015214 43 H 3.358864 7.333001 8.684138 7.746890 5.836770 44 H 7.093246 2.103200 2.150051 11.871249 4.960903 45 H 4.107999 8.274706 9.898346 5.633974 7.127693 46 H 2.448956 5.778958 7.937009 5.653883 4.836735 47 H 5.845271 9.672688 11.442666 3.493067 8.914864 48 H 4.844356 7.665594 9.815210 3.495149 7.235740 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450114 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941258 5.570814 7.049672 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704369 8.343395 6.610268 4.731302 27 C 5.221577 5.827095 7.066209 5.376360 4.121959 28 C 7.363540 7.833020 9.447715 7.685361 5.978773 29 C 6.584060 7.093824 8.336219 6.648815 5.507581 30 C 7.546184 8.008585 9.450226 7.707418 6.308817 31 C 8.920648 9.330607 10.749538 9.013536 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359226 6.877115 8.609990 6.919062 4.862488 46 H 4.568273 5.232655 6.222530 4.613675 3.713695 47 H 8.303205 8.732994 10.430754 8.661349 6.875693 48 H 7.046913 7.528450 8.586646 6.976527 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821778 4.537023 4.997879 22 C 6.661480 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174084 25 C 4.907325 4.345871 7.246305 5.580870 5.079932 26 C 9.131704 9.162863 2.511223 10.497473 10.528289 27 C 8.122975 7.588974 2.482009 9.424338 8.960031 28 C 10.328025 10.157970 3.780524 11.686263 11.536311 29 C 9.444108 8.757725 3.762024 10.728445 10.118434 30 C 10.474147 9.982418 4.273626 11.797280 11.356348 31 C 11.819735 11.200305 5.702437 13.128430 12.564513 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749616 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094835 5.575694 4.996022 36 H 3.357626 3.005542 5.346651 4.139240 3.846869 37 H 4.534872 4.633542 4.297250 5.496373 5.577598 38 H 4.024287 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802245 7.096308 4.396610 5.369698 43 H 7.580031 8.340404 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537627 45 H 9.253815 9.553525 2.745284 10.622325 10.893369 46 H 7.362242 6.631084 2.669138 8.618317 7.990148 47 H 11.258333 11.187212 4.656184 12.625503 12.564445 48 H 9.784753 8.841061 4.629541 11.014228 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810690 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934560 0.000000 26 C 8.856274 3.028205 11.109428 1.403498 9.054018 27 C 7.969869 3.776492 9.769568 1.403040 7.738145 28 C 9.891214 4.411627 12.214531 2.425657 9.875125 29 C 9.103099 4.958786 11.004298 2.426308 8.679159 30 C 10.008103 5.219717 12.172678 2.803570 9.708963 31 C 11.232502 6.624899 13.443412 4.232401 10.783098 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648764 3.870787 34 H 2.647583 4.610459 5.110172 6.051154 4.137416 35 H 6.406698 4.867426 5.732645 4.897981 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580597 37 H 7.008957 4.632462 5.935246 5.357782 7.592185 38 H 3.678261 5.671204 5.128457 5.624170 3.141221 39 H 4.690865 7.285081 3.373465 7.429855 4.283894 40 H 5.049442 8.513266 2.162547 9.985745 6.330021 41 H 5.781469 9.439144 2.145188 9.847408 5.545498 42 H 1.081154 6.944903 5.170808 8.200655 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471833 44 H 3.135867 8.483307 6.223467 8.496758 1.081442 45 H 9.012307 2.731843 11.352540 2.165178 9.437391 46 H 7.364589 4.040697 8.865434 2.146876 7.025938 47 H 10.744846 5.071702 13.204328 3.408799 10.789358 48 H 9.427027 5.900526 11.158070 3.409678 8.775908 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520688 8.393764 33 H 5.727774 4.960249 6.829750 6.197967 7.037618 34 H 7.077652 6.511625 8.297130 7.818488 8.630009 35 H 6.236085 4.686408 7.176636 5.873443 7.026262 36 H 7.691754 6.364651 8.751135 7.605358 8.718687 37 H 6.518107 5.549364 7.615837 6.801299 7.744496 38 H 6.947440 5.280446 7.802325 6.356116 7.549511 39 H 8.816793 7.033950 9.704066 8.110284 9.394675 40 H 11.152615 10.246971 12.390328 11.578499 12.591277 41 H 11.227046 9.502885 12.162336 10.583586 11.874607 42 H 9.177504 8.521162 10.292825 9.710282 10.540667 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614942 8.149945 10.323771 8.968855 10.031435 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354979 3.255477 0.000000 34 H 9.991103 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745711 0.000000 36 H 9.998109 2.498180 4.714950 4.529435 1.776223 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716660 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313184 4.529720 4.582422 3.541087 40 H 13.949171 4.494020 6.149578 4.651186 6.446164 41 H 13.019940 5.800371 6.602956 6.118750 5.556934 42 H 11.811249 4.913819 3.583905 2.548084 6.842507 43 H 6.635637 5.145360 4.667423 5.392693 5.923643 44 H 11.008145 6.969266 4.765359 5.189587 7.119085 45 H 4.581514 6.841621 5.918616 7.088689 6.704750 46 H 4.597874 5.574042 4.486450 6.013978 3.823042 47 H 2.675311 8.954790 7.711392 9.131685 8.198067 48 H 2.675982 8.049683 6.697016 8.348036 6.086840 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359050 4.690389 43 H 6.815657 5.592482 6.666629 8.346204 9.352679 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005244 6.735940 7.466525 9.319500 11.188414 46 H 5.530264 4.930994 4.381832 6.019706 9.493500 47 H 9.738496 8.532570 8.828273 10.760038 13.291501 48 H 7.848838 7.210293 6.450133 8.087599 11.922251 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609229 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663854 9.210715 2.258237 10.081018 0.000000 46 H 8.486101 7.979953 4.793830 7.412956 4.297529 47 H 13.212374 11.098846 4.705961 11.244875 2.453101 48 H 10.529122 10.123503 6.345219 8.946763 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687554500 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2519 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3475 1343. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 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 0.000000538 -0.000002847 -0.000001928 2 9 0.000000362 -0.000002053 -0.000000452 3 9 -0.000000270 0.000001367 0.000000270 4 8 -0.000000238 0.000001344 0.000000579 5 7 0.000000115 -0.000000929 0.000002852 6 7 0.000000049 -0.000000240 -0.000001301 7 7 -0.000000121 0.000000364 0.000003464 8 7 0.000000103 -0.000000969 0.000004912 9 7 -0.000000371 0.000002048 -0.000000580 10 6 -0.000000036 0.000000100 0.000000150 11 6 0.000000109 -0.000000359 -0.000001437 12 6 0.000000204 -0.000001192 0.000001270 13 6 -0.000000104 0.000000420 0.000000196 14 6 -0.000000123 0.000000985 -0.000002539 15 6 0.000000266 -0.000000970 -0.000001595 16 6 0.000000163 -0.000000643 -0.000000058 17 6 -0.000000343 0.000001845 0.000000524 18 6 0.000000233 -0.000001139 -0.000001557 19 6 0.000000069 -0.000000374 -0.000000062 20 6 -0.000000396 0.000002196 0.000000538 21 6 0.000000166 -0.000001548 0.000003625 22 6 0.000000516 -0.000002584 -0.000001850 23 6 -0.000000197 0.000001071 0.000000243 24 6 0.000000095 -0.000000469 -0.000001320 25 6 -0.000000268 0.000000388 0.000004892 26 6 0.000000301 -0.000001275 -0.000001570 27 6 -0.000000162 0.000001021 -0.000000901 28 6 0.000000150 -0.000000625 -0.000001430 29 6 -0.000000259 0.000001656 -0.000000648 30 6 -0.000000140 0.000000836 -0.000000949 31 6 -0.000000254 0.000001513 -0.000000726 32 1 0.000000262 -0.000001201 -0.000001825 33 1 0.000000220 -0.000001333 0.000001312 34 1 0.000000375 -0.000002227 0.000000941 35 1 -0.000000282 0.000001858 -0.000002222 36 1 -0.000000201 0.000001438 -0.000002520 37 1 -0.000000029 0.000000643 -0.000003692 38 1 -0.000000315 0.000001418 0.000001680 39 1 -0.000000512 0.000002709 0.000000740 40 1 0.000000230 -0.000001241 -0.000000310 41 1 -0.000000623 0.000003298 0.000000808 42 1 0.000000403 -0.000002675 0.000003366 43 1 0.000000691 -0.000003495 -0.000002020 44 1 -0.000000331 0.000001137 0.000005653 45 1 0.000000483 -0.000002421 -0.000001941 46 1 -0.000000284 0.000001630 -0.000000663 47 1 0.000000265 -0.000001273 -0.000001594 48 1 -0.000000510 0.000002800 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 Search for a local minimum. Step number 226 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 226 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-8.62451547D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005001 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 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0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.096495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717538 2.571031 2 9 0 -3.569025 -1.119709 1.742110 3 9 0 -7.011742 -1.113241 -1.426524 4 8 0 -0.871374 0.273080 -1.265543 5 7 0 -2.120338 2.042578 0.712835 6 7 0 1.547399 -1.021877 0.237512 7 7 0 -1.811958 2.737060 -0.404576 8 7 0 -3.473030 3.764839 0.721334 9 7 0 8.646061 0.961531 -1.665557 10 6 0 -1.558781 -0.215583 -0.141351 11 6 0 -0.888442 -1.567461 0.262992 12 6 0 -1.430080 0.804259 1.015060 13 6 0 -3.037042 -0.461435 -0.474264 14 6 0 -0.806238 -2.524827 -0.929130 15 6 0 0.476071 -1.387610 0.873740 16 6 0 -3.968787 -0.897421 0.469179 17 6 0 -3.518169 -0.259362 -1.770199 18 6 0 2.649625 -0.972635 1.061985 19 6 0 -5.304878 -1.123495 0.181513 20 6 0 -4.850653 -0.472839 -2.110425 21 6 0 -3.111927 2.667133 1.367524 22 6 0 2.402367 -1.318555 2.368223 23 6 0 -5.723341 -0.901792 -1.122343 24 6 0 3.944638 -0.566127 0.496864 25 6 0 -2.653405 3.757821 -0.355632 26 6 0 5.123516 -0.588411 1.258152 27 6 0 4.012552 -0.142389 -0.838933 28 6 0 6.332658 -0.196539 0.707999 29 6 0 5.216857 0.251206 -1.400608 30 6 0 6.386799 0.227257 -0.628481 31 6 0 7.632072 0.631902 -1.200421 32 1 0 -1.531289 -2.011221 1.029335 33 1 0 -0.370858 1.027308 1.166626 34 1 0 -1.849762 0.411541 1.941056 35 1 0 -0.150369 -2.115418 -1.698767 36 1 0 -1.797035 -2.688983 -1.360418 37 1 0 -0.407145 -3.490111 -0.606796 38 1 0 -1.063174 1.229328 -1.327828 39 1 0 -2.812911 0.067741 -2.525793 40 1 0 -5.990691 -1.460205 0.949686 41 1 0 -5.210846 -0.312601 -3.120351 42 1 0 -3.526591 2.297208 2.294941 43 1 0 3.085494 -1.356987 3.204654 44 1 0 -2.666601 4.519264 -1.123451 45 1 0 5.103884 -0.920063 2.290988 46 1 0 3.102770 -0.125683 -1.428322 47 1 0 7.237911 -0.218645 1.305271 48 1 0 5.258040 0.578526 -2.434117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616130 4.273542 6.296977 0.000000 5 N 5.081984 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333965 8.719877 3.128347 4.803031 7 N 5.937849 4.750812 6.550339 2.774375 1.351300 8 N 7.162853 4.990993 6.397769 4.786301 2.189985 9 N 9.353282 12.851151 15.796474 9.550683 11.078843 10 C 3.865284 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840873 12 C 3.678381 2.967379 6.386947 2.407376 1.449562 13 C 5.018814 2.372477 4.138827 2.419867 2.918841 14 C 3.914427 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145918 7.837973 3.024902 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481339 17 C 6.259744 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400753 5.653845 19 C 6.535789 2.334237 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965177 3.832679 6.107904 4.205308 1.342362 22 C 1.712523 6.007419 10.152227 5.143437 5.873022 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636244 11.137371 5.196569 6.605749 25 C 7.079813 5.387874 6.623380 4.018333 2.089938 26 C 4.704442 8.722199 12.439751 6.561243 7.726118 27 C 4.975675 8.068287 11.082549 4.920096 6.692863 28 C 6.079267 9.998248 13.545093 7.484217 8.744531 29 C 6.293516 9.431214 12.304512 6.089768 7.842836 30 C 6.767553 10.322425 13.489059 7.286222 8.801472 31 C 8.192397 11.712865 14.749167 8.511263 10.037931 32 H 2.768475 2.335639 6.072312 3.304540 4.108581 33 H 3.280462 3.894758 7.443636 2.595155 2.073012 34 H 3.418378 2.310881 6.349141 3.355398 2.059616 35 H 4.381667 4.951594 6.939518 2.532283 5.194760 36 H 4.783738 3.902339 5.447981 3.104782 5.175961 37 H 3.818129 4.597134 7.066976 3.848514 5.940294 38 H 5.212525 4.606711 6.393969 0.977280 2.437884 39 H 6.469516 4.494079 4.498143 2.323781 3.855950 40 H 6.937099 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871815 3.461610 6.134064 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188423 6.698275 44 H 8.013471 6.389353 7.120198 4.612278 3.131186 45 H 4.435789 8.692553 12.674605 7.055226 7.966002 46 H 4.905848 7.453360 10.162609 3.997416 6.047047 47 H 6.778648 10.853231 14.536699 8.521232 9.645773 48 H 7.116991 9.911707 12.426780 6.247285 8.153969 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953520 2.254588 0.000000 9 N 7.612265 10.682356 12.666024 0.000000 10 C 3.231409 2.975145 4.500260 10.384970 0.000000 11 C 2.496324 4.452800 5.943366 10.050963 1.562185 12 C 3.578371 2.428357 3.609010 10.427803 1.547233 13 C 4.673096 3.425793 4.413722 11.829578 1.535099 14 C 3.026470 5.382758 7.028209 10.101632 2.553336 15 C 1.298573 4.886928 6.493563 8.872160 2.558257 16 C 5.522451 4.315647 4.695320 12.928541 2.577940 17 C 5.502028 3.708722 4.733283 12.225793 2.548383 18 C 1.377346 5.984845 7.748976 6.865691 4.442053 19 C 6.853259 5.239071 5.248131 14.226302 3.868046 20 C 6.837348 4.737830 5.279642 13.580008 3.844457 21 C 6.049383 2.198897 1.323978 12.262093 3.605415 22 C 2.314933 6.472787 7.941879 7.775209 4.817179 23 C 7.397789 5.390301 5.499135 14.499888 4.333218 24 C 2.453921 6.697913 8.592407 5.395663 5.551381 25 C 6.390938 1.323776 1.353399 11.713799 4.126992 26 C 3.744090 7.869195 9.650884 4.833086 6.837449 27 C 2.830056 6.511898 8.586898 4.834392 5.615313 28 C 4.878652 8.728036 10.575643 3.510944 7.937039 29 C 4.215341 7.521688 9.610536 3.512008 6.907452 30 C 5.072482 8.577229 10.561852 2.592093 7.972807 31 C 6.467293 9.708489 11.697510 1.163263 9.290406 32 H 3.329280 4.968002 6.101483 10.939750 2.143730 33 H 2.956708 2.732892 4.161230 9.451477 2.160266 34 H 4.061706 3.303249 3.920118 11.111815 2.194169 35 H 2.797754 5.289835 7.174566 9.319115 2.831703 36 H 4.064218 5.509610 6.985304 11.066961 2.767778 37 H 3.259644 6.386865 7.987357 10.143896 3.502204 38 H 3.785935 1.919981 4.054047 9.718797 1.934198 39 H 5.275929 3.553411 4.964688 11.525923 2.708999 40 H 7.584335 6.075596 5.804468 15.064489 4.730885 41 H 7.579722 5.313031 5.865498 13.991201 4.713961 42 H 6.402712 3.228131 2.152452 12.870239 4.015211 43 H 3.358863 7.332993 8.684136 7.746895 5.836767 44 H 7.093255 2.103200 2.150051 11.871296 4.960904 45 H 4.108006 8.274629 9.898261 5.633974 7.127670 46 H 2.448948 5.779092 7.937150 5.653882 4.836780 47 H 5.845274 9.672637 11.442613 3.493067 8.914849 48 H 4.844352 7.665714 9.815348 3.495148 7.235775 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526524 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821705 4.490068 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828233 20 C 4.746622 4.806242 2.442609 4.686514 6.173818 21 C 4.908733 2.534391 3.631216 6.127583 5.436772 22 C 3.914509 4.585307 6.196899 4.756340 2.439030 23 C 5.073314 5.090304 2.798235 5.181648 6.530932 24 C 4.941259 5.570825 7.049675 5.332991 3.584387 25 C 5.644150 3.478340 4.238323 6.573629 6.146579 26 C 6.171914 6.704346 8.343387 6.610287 4.731304 27 C 5.221573 5.827151 7.066227 5.376327 4.121957 28 C 7.363543 7.833007 9.447709 7.685373 5.978774 29 C 6.584056 7.093877 8.336235 6.648783 5.507579 30 C 7.546183 8.008606 9.450231 7.707408 6.308817 31 C 8.920647 9.330631 10.749544 9.013524 7.719386 32 H 1.094283 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240318 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149369 5.092273 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101404 2.874430 3.939324 6.406792 5.623077 43 H 4.948721 5.464038 7.198743 5.796343 3.499026 44 H 6.490940 4.461332 5.036471 7.288205 6.982572 45 H 6.359235 6.877061 8.609973 6.919102 4.862494 46 H 4.568265 5.232748 6.222560 4.613613 3.713691 47 H 8.303209 8.732963 10.430742 8.661372 6.875696 48 H 7.046907 7.528528 8.586672 6.976478 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645333 6.824346 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425418 0.000000 21 C 3.774557 4.309839 6.821785 4.537016 4.997872 22 C 6.661481 7.300765 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805586 1.470261 9.271659 9.174084 25 C 4.907323 4.345869 7.246309 5.580867 5.079930 26 C 9.131699 9.162854 2.511224 10.497469 10.528282 27 C 8.122992 7.588985 2.482009 9.424351 8.960039 28 C 10.328022 10.157963 3.780524 11.686260 11.536305 29 C 9.444125 8.757736 3.762024 10.728458 10.118441 30 C 10.474155 9.982420 4.273627 11.797285 11.356348 31 C 11.819743 11.200306 5.702438 13.128436 12.564513 32 H 2.737832 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624092 5.471833 5.749615 34 H 2.893107 4.123967 4.788862 4.170150 5.118787 35 H 4.556733 3.846053 4.094835 5.575690 4.996018 36 H 3.357622 3.005542 5.346651 4.139235 3.846867 37 H 4.534870 4.633542 4.297250 5.496370 5.577597 38 H 4.024286 2.904977 4.934037 5.079954 4.225498 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706022 4.802237 7.096317 4.396600 5.369688 43 H 7.580033 8.340401 2.220076 8.921448 9.592404 44 H 5.794190 4.896807 7.949802 6.364288 5.537626 45 H 9.253802 9.553510 2.745287 10.622316 10.893358 46 H 7.362269 6.631107 2.669138 8.618337 7.990165 47 H 11.258324 11.187200 4.656185 12.625496 12.564434 48 H 9.784777 8.841079 4.629541 11.014246 10.168374 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075051 8.853523 0.000000 24 C 7.810706 2.539041 9.808380 0.000000 25 C 2.090242 7.664843 5.632437 7.934574 0.000000 26 C 8.856244 3.028204 11.109423 1.403498 9.053979 27 C 7.969948 3.776495 9.769577 1.403040 7.738230 28 C 9.891197 4.411627 12.214526 2.425657 9.875101 29 C 9.103181 4.958789 11.004306 2.426309 8.679248 30 C 10.008138 5.219719 12.172680 2.803571 9.708997 31 C 11.232543 6.624901 13.443413 4.232401 10.783139 32 H 4.949726 4.212607 4.840853 5.688374 6.038140 33 H 3.200444 3.825923 6.132690 4.648777 3.870787 34 H 2.647582 4.610456 5.110173 6.051165 4.137416 35 H 6.406697 4.867429 5.732641 4.897978 6.524120 36 H 6.152933 5.780642 4.320487 6.397096 6.580597 37 H 7.008953 4.632467 5.935244 5.357776 7.592186 38 H 3.678260 5.671197 5.128455 5.624175 3.141223 39 H 4.690860 7.285076 3.373465 7.429853 4.283893 40 H 5.049435 8.513269 2.162547 9.985750 6.330018 41 H 5.781462 9.439142 2.145188 9.847406 5.545495 42 H 1.081154 6.944902 5.170797 8.200673 3.149823 43 H 7.614237 1.080627 9.824748 2.948849 8.471827 44 H 3.135867 8.483299 6.223465 8.496771 1.081442 45 H 9.012231 2.731841 11.352531 2.165179 9.437305 46 H 7.364716 4.040701 8.865450 2.146876 7.026082 47 H 10.744801 5.071702 13.204320 3.408799 10.789302 48 H 9.427147 5.900529 11.158083 3.409678 8.776046 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809051 6.141428 8.077004 7.520683 8.393763 33 H 5.727746 4.960317 6.829735 6.198031 7.037643 34 H 7.077632 6.511675 8.297120 7.818537 8.630030 35 H 6.236104 4.686372 7.176648 5.873408 7.026252 36 H 7.691771 6.364621 8.751146 7.605328 8.718677 37 H 6.518137 5.549312 7.615856 6.801249 7.744480 38 H 6.947417 5.280494 7.802309 6.356163 7.549525 39 H 8.816782 7.033961 9.704056 8.110294 9.394674 40 H 11.152613 10.246984 12.390328 11.578512 12.591283 41 H 11.227039 9.502890 12.162328 10.583590 11.874605 42 H 9.177477 8.521238 10.292811 9.710360 10.540702 43 H 2.921149 4.322648 4.257229 5.323291 5.301072 44 H 9.614900 8.150034 10.323744 8.968949 10.031469 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147001 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355007 3.255474 0.000000 34 H 9.991127 2.608148 1.779345 0.000000 35 H 8.268162 3.059467 4.258618 4.745711 0.000000 36 H 9.998097 2.498180 4.714951 4.529433 1.776223 37 H 9.053861 2.475426 4.853186 4.878071 1.774293 38 H 8.716676 4.034416 2.596616 3.460217 3.486852 39 H 10.543840 4.313186 4.529719 4.582422 3.541085 40 H 13.949178 4.494022 6.149578 4.651187 6.446160 41 H 13.019937 5.800375 6.602955 6.118751 5.556930 42 H 11.811290 4.913813 3.583907 2.548084 6.842504 43 H 6.635641 5.145359 4.667417 5.392691 5.923645 44 H 11.008187 6.969266 4.765359 5.189588 7.119089 45 H 4.581513 6.841631 5.918551 7.088640 6.704789 46 H 4.597874 5.574032 4.486562 6.014058 3.822970 47 H 2.675311 8.954794 7.711355 9.131657 8.198090 48 H 2.675983 8.049675 6.697107 8.348106 6.086786 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160638 4.704101 2.417847 0.000000 40 H 4.942998 6.141591 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774292 2.499650 4.300041 42 H 6.419900 7.186381 4.509241 5.359043 4.690379 43 H 6.815658 5.592485 6.666623 8.346200 9.352683 44 H 7.264374 8.337995 3.665574 4.669479 7.148533 45 H 8.005282 6.736003 7.466479 9.319484 11.188407 46 H 5.530209 4.930901 4.381922 6.019729 9.493520 47 H 9.738518 8.532607 8.828242 10.760023 13.291495 48 H 7.848791 7.210217 6.450206 8.087617 11.922269 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.484545 7.609230 0.000000 44 H 5.814440 4.166836 9.292438 0.000000 45 H 11.663844 9.210643 2.258226 10.080928 0.000000 46 H 8.486113 7.980071 4.793837 7.413105 4.297530 47 H 13.212362 11.098805 4.705959 11.244814 2.453100 48 H 10.529131 10.123616 6.345226 8.946910 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739912 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1683952836 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3115 382. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 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 0.000000668 -0.000002946 -0.000001982 2 9 0.000000426 -0.000002036 -0.000000405 3 9 -0.000000275 0.000001378 0.000000269 4 8 -0.000000356 0.000001440 0.000000603 5 7 -0.000000075 -0.000000722 0.000002711 6 7 0.000000088 -0.000000427 -0.000001383 7 7 -0.000000033 0.000000408 0.000003450 8 7 0.000000106 -0.000000875 0.000005082 9 7 -0.000000337 0.000002062 -0.000000561 10 6 0.000000002 0.000000053 0.000000153 11 6 0.000000115 -0.000000321 -0.000001491 12 6 0.000000175 -0.000001200 0.000001239 13 6 -0.000000038 0.000000419 0.000000337 14 6 -0.000000137 0.000001040 -0.000002472 15 6 0.000000089 -0.000000836 -0.000001536 16 6 0.000000153 -0.000000659 -0.000000173 17 6 -0.000000355 0.000001862 0.000000495 18 6 0.000000343 -0.000001037 -0.000001425 19 6 -0.000000030 -0.000000351 -0.000000185 20 6 -0.000000422 0.000002180 0.000000538 21 6 0.000000194 -0.000001660 0.000003789 22 6 0.000000500 -0.000002552 -0.000001868 23 6 -0.000000148 0.000001043 0.000000370 24 6 0.000000110 -0.000000497 -0.000001356 25 6 -0.000000153 0.000000100 0.000004699 26 6 0.000000195 -0.000001301 -0.000001618 27 6 -0.000000167 0.000000975 -0.000000717 28 6 0.000000182 -0.000000638 -0.000001450 29 6 -0.000000302 0.000001713 -0.000000724 30 6 -0.000000133 0.000000821 -0.000000846 31 6 -0.000000237 0.000001525 -0.000000805 32 1 0.000000244 -0.000001254 -0.000001831 33 1 0.000000178 -0.000001287 0.000001315 34 1 0.000000374 -0.000002231 0.000000945 35 1 -0.000000287 0.000001846 -0.000002215 36 1 -0.000000217 0.000001422 -0.000002543 37 1 -0.000000010 0.000000623 -0.000003699 38 1 -0.000000223 0.000001435 0.000001650 39 1 -0.000000528 0.000002691 0.000000724 40 1 0.000000251 -0.000001226 -0.000000323 41 1 -0.000000602 0.000003298 0.000000810 42 1 0.000000390 -0.000002689 0.000003363 43 1 0.000000673 -0.000003497 -0.000002030 44 1 -0.000000345 0.000001146 0.000005643 45 1 0.000000476 -0.000002440 -0.000001952 46 1 -0.000000294 0.000001664 -0.000000683 47 1 0.000000265 -0.000001287 -0.000001612 48 1 -0.000000495 0.000002827 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000043 Search for a local minimum. Step number 227 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 227 DE= 2.91D-11 DEPred=-1.10D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.59456152D-12. 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=T Rises=F RFO-DIIS coefs: 0.37725 0.62275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73927 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 0.00000 -0.00000 2.09104 A79 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 0.00000 2.09157 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13423 -0.00000 -0.00001 -0.00000 -0.00001 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 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0.00214 0.00000 0.00000 -0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 -0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 -0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 -0.00000 0.00000 -3.14108 D83 3.13218 -0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 -0.00000 -0.00000 -0.00000 -0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 0.00000 0.00000 0.00114 D86 -3.13688 -0.00000 0.00001 -0.00000 0.00001 -3.13687 D87 3.13933 -0.00000 -0.00000 0.00000 -0.00000 3.13933 D88 0.00131 0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05961 0.00000 0.00005 0.00000 0.00005 -3.05956 D90 0.08254 0.00000 0.00005 0.00000 0.00005 0.08259 D91 0.08552 0.00000 0.00005 0.00000 0.00005 0.08557 D92 -3.05552 0.00000 0.00005 0.00000 0.00005 -3.05547 D93 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 -0.00000 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3.14010 -0.00000 -0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.604878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571036 2 9 0 -3.569024 -1.119701 1.742115 3 9 0 -7.011743 -1.113248 -1.426517 4 8 0 -0.871374 0.273071 -1.265547 5 7 0 -2.120336 2.042581 0.712821 6 7 0 1.547398 -1.021878 0.237516 7 7 0 -1.811956 2.737055 -0.404594 8 7 0 -3.473023 3.764845 0.721312 9 7 0 8.646057 0.961546 -1.665551 10 6 0 -1.558781 -0.215586 -0.141352 11 6 0 -0.888443 -1.567462 0.262998 12 6 0 -1.430080 0.804263 1.015054 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806239 -2.524834 -0.929119 15 6 0 0.476070 -1.387609 0.873745 16 6 0 -3.968786 -0.897420 0.469183 17 6 0 -3.518170 -0.259372 -1.770198 18 6 0 2.649625 -0.972636 1.061987 19 6 0 -5.304878 -1.123494 0.181519 20 6 0 -4.850655 -0.472850 -2.110422 21 6 0 -3.111922 2.667142 1.367509 22 6 0 2.402368 -1.318552 2.368227 23 6 0 -5.723342 -0.901798 -1.122338 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653400 3.757819 -0.355655 26 6 0 5.123525 -0.588464 1.258137 27 6 0 4.012541 -0.142335 -0.838915 28 6 0 6.332666 -0.196587 0.707986 29 6 0 5.216845 0.251264 -1.400588 30 6 0 6.386796 0.227265 -0.628477 31 6 0 7.632068 0.631914 -1.200416 32 1 0 -1.531290 -2.011218 1.029343 33 1 0 -0.370857 1.027312 1.166619 34 1 0 -1.849762 0.411550 1.941052 35 1 0 -0.150371 -2.115428 -1.698759 36 1 0 -1.797037 -2.688992 -1.360406 37 1 0 -0.407146 -3.490115 -0.606781 38 1 0 -1.063172 1.229319 -1.327836 39 1 0 -2.812912 0.067727 -2.525795 40 1 0 -5.990691 -1.460200 0.949695 41 1 0 -5.210848 -0.312618 -3.120349 42 1 0 -3.526586 2.297224 2.294929 43 1 0 3.085495 -1.356977 3.204658 44 1 0 -2.666595 4.519257 -1.123479 45 1 0 5.103900 -0.920163 2.290958 46 1 0 3.102752 -0.125590 -1.428291 47 1 0 7.237927 -0.218735 1.305245 48 1 0 5.258020 0.578627 -2.434084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803030 7 N 5.937854 4.750812 6.550339 2.774373 1.351300 8 N 7.162858 4.990997 6.397773 4.786301 2.189984 9 N 9.353281 12.851147 15.796474 9.550680 11.078831 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091805 6.383436 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653846 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832682 6.107907 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143439 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636242 11.137370 5.196569 6.605747 25 C 7.079818 5.387876 6.623382 4.018331 2.089938 26 C 4.704441 8.722204 12.439754 6.561253 7.726143 27 C 4.975674 8.068277 11.082544 4.920082 6.692826 28 C 6.079267 9.998251 13.545096 7.484224 8.744549 29 C 6.293515 9.431204 12.304508 6.089756 7.842801 30 C 6.767552 10.322421 13.489058 7.286220 8.801463 31 C 8.192396 11.712861 14.749167 8.511260 10.037921 32 H 2.768476 2.335638 6.072311 3.304541 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951593 6.939518 2.532281 5.194759 36 H 4.783737 3.902340 5.447981 3.104782 5.175962 37 H 3.818126 4.597135 7.066977 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937098 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461615 6.134068 4.881017 2.132005 43 H 2.447238 6.817473 11.111318 6.188425 6.698277 44 H 8.013476 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692563 12.674609 7.055243 7.966050 46 H 4.905847 7.453343 10.162602 3.997386 6.046981 47 H 6.778647 10.853238 14.536704 8.521245 9.645807 48 H 7.116990 9.911693 12.426774 6.247265 8.153913 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612266 10.682343 12.666006 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578370 2.428357 3.609010 10.427795 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026470 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928538 2.577940 17 C 5.502028 3.708721 4.733285 12.225792 2.548383 18 C 1.377346 5.984845 7.748975 6.865691 4.442053 19 C 6.853258 5.239072 5.248136 14.226301 3.868046 20 C 6.837348 4.737830 5.279645 13.580008 3.844457 21 C 6.049382 2.198897 1.323978 12.262078 3.605416 22 C 2.314934 6.472790 7.941882 7.775208 4.817180 23 C 7.397789 5.390301 5.499140 14.499888 4.333218 24 C 2.453921 6.697911 8.592403 5.395663 5.551380 25 C 6.390936 1.323776 1.353399 11.713782 4.126992 26 C 3.744088 7.869221 9.650913 4.833086 6.837457 27 C 2.830058 6.511857 8.586853 4.834392 5.615300 28 C 4.878651 8.728056 10.575665 3.510943 7.937045 29 C 4.215343 7.521648 9.610490 3.512008 6.907440 30 C 5.072482 8.577220 10.561840 2.592093 7.972805 31 C 6.467294 9.708478 11.697494 1.163263 9.290403 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956707 2.732892 4.161229 9.451468 2.160266 34 H 4.061705 3.303249 3.920119 11.111808 2.194169 35 H 2.797755 5.289832 7.174565 9.319121 2.831702 36 H 4.064218 5.509609 6.985307 11.066966 2.767779 37 H 3.259643 6.386863 7.987358 10.143903 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934198 39 H 5.275930 3.553409 4.964689 11.525923 2.708999 40 H 7.584333 6.075597 5.804473 15.064486 4.730885 41 H 7.579723 5.313030 5.865501 13.991202 4.713961 42 H 6.402710 3.228132 2.152452 12.870224 4.015212 43 H 3.358863 7.332995 8.684137 7.746892 5.836768 44 H 7.093252 2.103200 2.150051 11.871278 4.960903 45 H 4.108002 8.274679 9.898319 5.633974 7.127685 46 H 2.448953 5.779017 7.937072 5.653882 4.836755 47 H 5.845272 9.672674 11.442655 3.493067 8.914860 48 H 4.844355 7.665650 9.815275 3.495149 7.235756 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585311 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941258 5.570823 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704365 8.343393 6.610274 4.731303 27 C 5.221575 5.827123 7.066217 5.376345 4.121958 28 C 7.363541 7.833021 9.447714 7.685364 5.978773 29 C 6.584058 7.093852 8.336227 6.648800 5.507580 30 C 7.546183 8.008600 9.450229 7.707411 6.308817 31 C 8.920648 9.330624 10.749542 9.013528 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092273 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032029 42 H 5.101405 2.874430 3.939326 6.406794 5.623078 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359229 6.877097 8.609984 6.919076 4.862490 46 H 4.568270 5.232698 6.222543 4.613648 3.713694 47 H 8.303206 8.732987 10.430750 8.661356 6.875694 48 H 7.046911 7.528488 8.586658 6.976505 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309840 6.821785 4.537020 4.997874 22 C 6.661481 7.300766 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271658 9.174084 25 C 4.907325 4.345869 7.246309 5.580869 5.079931 26 C 9.131704 9.162860 2.511223 10.497473 10.528286 27 C 8.122983 7.588978 2.482009 9.424344 8.960034 28 C 10.328026 10.157968 3.780524 11.686264 11.536309 29 C 9.444116 8.757730 3.762024 10.728451 10.118436 30 C 10.474152 9.982419 4.273626 11.797283 11.356348 31 C 11.819740 11.200306 5.702437 13.128434 12.564513 32 H 2.737830 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624093 5.471833 5.749615 34 H 2.893107 4.123966 4.788863 4.170149 5.118785 35 H 4.556733 3.846052 4.094835 5.575690 4.996018 36 H 3.357622 3.005542 5.346651 4.139235 3.846868 37 H 4.534870 4.633542 4.297248 5.496370 5.577598 38 H 4.024288 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802240 7.096317 4.396605 5.369691 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794192 4.896807 7.949802 6.364290 5.537627 45 H 9.253811 9.553519 2.745285 10.622323 10.893365 46 H 7.362254 6.631093 2.669138 8.618326 7.990154 47 H 11.258332 11.187208 4.656184 12.625502 12.564440 48 H 9.784765 8.841068 4.629541 11.014236 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075055 8.853524 0.000000 24 C 7.810703 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934570 0.000000 26 C 8.856270 3.028204 11.109426 1.403498 9.054008 27 C 7.969908 3.776493 9.769572 1.403040 7.738185 28 C 9.891217 4.411627 12.214530 2.425657 9.875123 29 C 9.103141 4.958787 11.004302 2.426308 8.679203 30 C 10.008127 5.219718 12.172679 2.803571 9.708986 31 C 11.232530 6.624900 13.443413 4.232401 10.783124 32 H 4.949728 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825927 6.132690 4.648775 3.870787 34 H 2.647583 4.610460 5.110172 6.051164 4.137416 35 H 6.406697 4.867428 5.732640 4.897979 6.524118 36 H 6.152936 5.780641 4.320487 6.397096 6.580597 37 H 7.008955 4.632464 5.935244 5.357776 7.592185 38 H 3.678260 5.671199 5.128457 5.624173 3.141222 39 H 4.690861 7.285078 3.373465 7.429854 4.283892 40 H 5.049439 8.513268 2.162547 9.985748 6.330021 41 H 5.781464 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944905 5.170801 8.200670 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471829 44 H 3.135867 8.483302 6.223466 8.496767 1.081442 45 H 9.012283 2.731842 11.352537 2.165178 9.437361 46 H 7.364647 4.040698 8.865440 2.146876 7.026002 47 H 10.744837 5.071702 13.204326 3.408799 10.789343 48 H 9.427085 5.900527 11.158075 3.409678 8.775973 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141431 8.077002 7.520686 8.393763 33 H 5.727769 4.960284 6.829751 6.198001 7.037636 34 H 7.077650 6.511651 8.297133 7.818515 8.630025 35 H 6.236091 4.686392 7.176639 5.873427 7.026256 36 H 7.691759 6.364638 8.751137 7.605344 8.718681 37 H 6.518115 5.549338 7.615839 6.801274 7.744485 38 H 6.947432 5.280468 7.802320 6.356138 7.549519 39 H 8.816789 7.033954 9.704062 8.110288 9.394675 40 H 11.152616 10.246977 12.390330 11.578506 12.591281 41 H 11.227043 9.502886 12.162332 10.583587 11.874605 42 H 9.177502 8.521200 10.292829 9.710323 10.540692 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614930 8.149987 10.323767 8.968901 10.031457 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354999 3.255475 0.000000 34 H 9.991120 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258618 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776223 37 H 9.053866 2.475427 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313186 4.529720 4.582422 3.541085 40 H 13.949175 4.494021 6.149578 4.651186 6.446159 41 H 13.019938 5.800374 6.602955 6.118749 5.556930 42 H 11.811277 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145360 4.667419 5.392694 5.923645 44 H 11.008171 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841624 5.918595 7.088675 6.704765 46 H 4.597874 5.574038 4.486502 6.014016 3.823011 47 H 2.675311 8.954791 7.711384 9.131681 8.198075 48 H 2.675982 8.049680 6.697061 8.348071 6.086816 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819062 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942999 6.141592 6.058144 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419904 7.186384 4.509241 5.359045 4.690384 43 H 6.815658 5.592484 6.666623 8.346201 9.352682 44 H 7.264374 8.337994 3.665572 4.669478 7.148536 45 H 8.005258 6.735961 7.466507 9.319493 11.188413 46 H 5.530241 4.930952 4.381871 6.019715 9.493508 47 H 9.738503 8.532580 8.828262 10.760032 13.291500 48 H 7.848818 7.210257 6.450166 8.087606 11.922259 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609231 0.000000 44 H 5.814441 4.166836 9.292440 0.000000 45 H 11.663849 9.210694 2.258233 10.080986 0.000000 46 H 8.486105 7.980007 4.793832 7.413021 4.297529 47 H 13.212369 11.098840 4.705960 11.244858 2.453101 48 H 10.529125 10.123558 6.345221 8.946831 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684949369 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1983. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2254 2096. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 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 0.000000580 -0.000002865 -0.000001945 2 9 0.000000371 -0.000002046 -0.000000443 3 9 -0.000000344 0.000001358 0.000000261 4 8 -0.000000294 0.000001409 0.000000605 5 7 -0.000000070 -0.000000661 0.000002758 6 7 0.000000026 -0.000000253 -0.000001358 7 7 -0.000000187 0.000000239 0.000003690 8 7 -0.000000149 -0.000000842 0.000005160 9 7 -0.000000433 0.000002025 -0.000000544 10 6 -0.000000125 0.000000097 0.000000197 11 6 0.000000046 -0.000000322 -0.000001479 12 6 0.000000149 -0.000001105 0.000001298 13 6 -0.000000182 0.000000392 0.000000103 14 6 -0.000000119 0.000000985 -0.000002556 15 6 0.000000307 -0.000000969 -0.000001558 16 6 0.000000271 -0.000000597 -0.000000209 17 6 -0.000000222 0.000001831 0.000000720 18 6 0.000000135 -0.000001139 -0.000001550 19 6 0.000000091 -0.000000386 0.000000015 20 6 -0.000000344 0.000002214 0.000000502 21 6 0.000000464 -0.000001926 0.000003690 22 6 0.000000523 -0.000002604 -0.000001778 23 6 -0.000000205 0.000001070 0.000000241 24 6 0.000000171 -0.000000468 -0.000001283 25 6 0.000000031 0.000000264 0.000004561 26 6 0.000000311 -0.000001274 -0.000001552 27 6 -0.000000197 0.000001008 -0.000000921 28 6 0.000000127 -0.000000636 -0.000001363 29 6 -0.000000272 0.000001664 -0.000000712 30 6 -0.000000171 0.000000830 -0.000000908 31 6 -0.000000108 0.000001562 -0.000000812 32 1 0.000000283 -0.000001210 -0.000001826 33 1 0.000000183 -0.000001339 0.000001316 34 1 0.000000418 -0.000002212 0.000000888 35 1 -0.000000293 0.000001846 -0.000002203 36 1 -0.000000178 0.000001439 -0.000002513 37 1 -0.000000025 0.000000633 -0.000003690 38 1 -0.000000260 0.000001381 0.000001648 39 1 -0.000000551 0.000002689 0.000000748 40 1 0.000000206 -0.000001243 -0.000000311 41 1 -0.000000640 0.000003298 0.000000785 42 1 0.000000403 -0.000002614 0.000003306 43 1 0.000000685 -0.000003498 -0.000002028 44 1 -0.000000369 0.000001217 0.000005611 45 1 0.000000478 -0.000002410 -0.000001962 46 1 -0.000000291 0.000001626 -0.000000668 47 1 0.000000274 -0.000001262 -0.000001600 48 1 -0.000000502 0.000002804 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000042 Search for a local minimum. Step number 228 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 228 DE= -1.68D-11 DEPred=-1.60D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.91884368D-12. 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=T Rises=F RFO-DIIS coefs: 0.48816 0.51184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 0.00000 1.89092 A36 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3.14010 0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.966939D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571030 2 9 0 -3.569021 -1.119703 1.742115 3 9 0 -7.011746 -1.113241 -1.426511 4 8 0 -0.871376 0.273070 -1.265550 5 7 0 -2.120332 2.042579 0.712823 6 7 0 1.547397 -1.021879 0.237513 7 7 0 -1.811954 2.737053 -0.404593 8 7 0 -3.473015 3.764847 0.721320 9 7 0 8.646056 0.961553 -1.665546 10 6 0 -1.558781 -0.215587 -0.141355 11 6 0 -0.888444 -1.567465 0.262992 12 6 0 -1.430076 0.804260 1.015053 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806241 -2.524834 -0.929127 15 6 0 0.476069 -1.387614 0.873741 16 6 0 -3.968786 -0.897419 0.469184 17 6 0 -3.518172 -0.259369 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181522 20 6 0 -4.850658 -0.472846 -2.110420 21 6 0 -3.111914 2.667142 1.367514 22 6 0 2.402367 -1.318563 2.368223 23 6 0 -5.723344 -0.901793 -1.122334 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653396 3.757819 -0.355650 26 6 0 5.123518 -0.588439 1.258146 27 6 0 4.012545 -0.142357 -0.838921 28 6 0 6.332660 -0.196561 0.707996 29 6 0 5.216848 0.251243 -1.400594 30 6 0 6.386795 0.227268 -0.628475 31 6 0 7.632067 0.631919 -1.200412 32 1 0 -1.531291 -2.011222 1.029337 33 1 0 -0.370853 1.027308 1.166616 34 1 0 -1.849757 0.411547 1.941050 35 1 0 -0.150371 -2.115428 -1.698765 36 1 0 -1.797038 -2.688990 -1.360415 37 1 0 -0.407149 -3.490117 -0.606790 38 1 0 -1.063172 1.229319 -1.327838 39 1 0 -2.812916 0.067729 -2.525795 40 1 0 -5.990691 -1.460197 0.949698 41 1 0 -5.210853 -0.312611 -3.120345 42 1 0 -3.526575 2.297224 2.294936 43 1 0 3.085493 -1.356994 3.204654 44 1 0 -2.666592 4.519258 -1.123473 45 1 0 5.103890 -0.920117 2.290973 46 1 0 3.102759 -0.125632 -1.428304 47 1 0 7.237917 -0.218688 1.305261 48 1 0 5.258027 0.578588 -2.434095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803026 7 N 5.937858 4.750811 6.550338 2.774373 1.351300 8 N 7.162860 4.990998 6.397776 4.786302 2.189984 9 N 9.353282 12.851143 15.796476 9.550681 11.078824 10 C 3.865288 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535787 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007415 10.152226 5.143442 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196570 6.605742 25 C 7.079822 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722197 12.439753 6.561250 7.726124 27 C 4.975674 8.068277 11.082548 4.920089 6.692834 28 C 6.079267 9.998244 13.545095 7.484221 8.744532 29 C 6.293516 9.431205 12.304512 6.089761 7.842807 30 C 6.767552 10.322418 13.489060 7.286221 8.801457 31 C 8.192397 11.712858 14.749169 8.511261 10.037914 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381664 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447984 3.104779 5.175962 37 H 3.818123 4.597135 7.066978 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461618 6.134073 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188429 6.698278 44 H 8.013480 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692553 12.674606 7.055236 7.966022 46 H 4.905847 7.453348 10.162608 3.997399 6.047003 47 H 6.778647 10.853229 14.536702 8.521240 9.645783 48 H 7.116990 9.911696 12.426780 6.247273 8.153928 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612266 10.682338 12.665996 0.000000 10 C 3.231407 2.975143 4.500262 10.384966 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427789 1.547233 13 C 4.673095 3.425791 4.413726 11.829576 1.535099 14 C 3.026472 5.382755 7.028211 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695326 12.928537 2.577940 17 C 5.502029 3.708720 4.733288 12.225794 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853258 5.239070 5.248138 14.226300 3.868046 20 C 6.837349 4.737829 5.279649 13.580011 3.844457 21 C 6.049377 2.198897 1.323978 12.262068 3.605417 22 C 2.314934 6.472792 7.941880 7.775209 4.817181 23 C 7.397789 5.390300 5.499143 14.499889 4.333218 24 C 2.453921 6.697907 8.592396 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713775 4.126992 26 C 3.744089 7.869204 9.650889 4.833085 6.837452 27 C 2.830057 6.511868 8.586862 4.834392 5.615304 28 C 4.878652 8.728040 10.575641 3.510943 7.937040 29 C 4.215342 7.521657 9.610497 3.512008 6.907443 30 C 5.072482 8.577215 10.561831 2.592093 7.972803 31 C 6.467294 9.708473 11.697485 1.163263 9.290402 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451461 2.160266 34 H 4.061700 3.303249 3.920119 11.111801 2.194169 35 H 2.797756 5.289831 7.174567 9.319122 2.831703 36 H 4.064219 5.509607 6.985308 11.066968 2.767778 37 H 3.259646 6.386862 7.987359 10.143907 3.502204 38 H 3.785933 1.919979 4.054047 9.718788 1.934199 39 H 5.275931 3.553408 4.964692 11.525926 2.708999 40 H 7.584333 6.075595 5.804475 15.064485 4.730885 41 H 7.579724 5.313029 5.865504 13.991206 4.713961 42 H 6.402705 3.228132 2.152452 12.870212 4.015214 43 H 3.358864 7.332999 8.684137 7.746893 5.836769 44 H 7.093250 2.103200 2.150051 11.871272 4.960903 45 H 4.108004 8.274652 9.898283 5.633974 7.127677 46 H 2.448951 5.779044 7.937098 5.653883 4.836765 47 H 5.845273 9.672650 11.442622 3.493067 8.914853 48 H 4.844353 7.665669 9.815294 3.495149 7.235762 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840975 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704350 8.343389 6.610282 4.731304 27 C 5.221574 5.827129 7.066221 5.376339 4.121958 28 C 7.363542 7.833007 9.447711 7.685371 5.978774 29 C 6.584057 7.093855 8.336230 6.648796 5.507580 30 C 7.546184 8.008594 9.450229 7.707413 6.308817 31 C 8.920648 9.330618 10.749542 9.013530 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092273 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939330 6.406796 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359232 6.877076 8.609978 6.919090 4.862492 46 H 4.568268 5.232714 6.222551 4.613635 3.713692 47 H 8.303208 8.732969 10.430745 8.661366 6.875695 48 H 7.046909 7.528498 8.586664 6.976496 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309843 6.821779 4.537023 4.997878 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131699 9.162858 2.511223 10.497469 10.528286 27 C 8.122986 7.588984 2.482009 9.424346 8.960039 28 C 10.328021 10.157967 3.780524 11.686260 11.536308 29 C 9.444118 8.757735 3.762024 10.728453 10.118441 30 C 10.474151 9.982421 4.273626 11.797282 11.356350 31 C 11.819739 11.200308 5.702437 13.128433 12.564516 32 H 2.737829 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624089 5.471832 5.749615 34 H 2.893107 4.123966 4.788858 4.170149 5.118786 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534871 4.633542 4.297251 5.496372 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096310 4.396609 5.369696 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896807 7.949800 6.364290 5.537626 45 H 9.253804 9.553516 2.745286 10.622317 10.893363 46 H 7.362260 6.631102 2.669138 8.618331 7.990162 47 H 11.258325 11.187205 4.656185 12.625497 12.564439 48 H 9.784769 8.841075 4.629541 11.014241 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075058 8.853523 0.000000 24 C 7.810695 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934565 0.000000 26 C 8.856247 3.028204 11.109424 1.403498 9.053988 27 C 7.969916 3.776494 9.769575 1.403040 7.738197 28 C 9.891194 4.411627 12.214528 2.425657 9.875103 29 C 9.103146 4.958788 11.004305 2.426308 8.679212 30 C 10.008118 5.219718 12.172681 2.803571 9.708979 31 C 11.232520 6.624900 13.443414 4.232401 10.783118 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648769 3.870786 34 H 2.647582 4.610457 5.110172 6.051158 4.137416 35 H 6.406698 4.867428 5.732644 4.897981 6.524118 36 H 6.152938 5.780641 4.320490 6.397098 6.580596 37 H 7.008956 4.632464 5.935245 5.357780 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049441 8.513265 2.162547 9.985747 6.330021 41 H 5.781467 9.439144 2.145188 9.847409 5.545496 42 H 1.081154 6.944900 5.170806 8.200661 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471832 44 H 3.135868 8.483304 6.223466 8.496764 1.081442 45 H 9.012249 2.731841 11.352533 2.165179 9.437330 46 H 7.364669 4.040700 8.865447 2.146876 7.026030 47 H 10.744807 5.071702 13.204323 3.408799 10.789314 48 H 9.427099 5.900528 11.158081 3.409678 8.775993 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141430 8.077003 7.520685 8.393764 33 H 5.727751 4.960290 6.829735 6.198004 7.037629 34 H 7.077634 6.511654 8.297118 7.818516 8.630018 35 H 6.236099 4.686386 7.176646 5.873422 7.026257 36 H 7.691767 6.364633 8.751144 7.605340 8.718683 37 H 6.518129 5.549331 7.615852 6.801268 7.744489 38 H 6.947424 5.280477 7.802313 6.356145 7.549519 39 H 8.816788 7.033960 9.704062 8.110294 9.394677 40 H 11.152612 10.246979 12.390326 11.578507 12.591280 41 H 11.227043 9.502892 12.162333 10.583593 11.874609 42 H 9.177478 8.521206 10.292806 9.710326 10.540681 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614910 8.150000 10.323748 8.968912 10.031452 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354992 3.255476 0.000000 34 H 9.991113 2.608151 1.779345 0.000000 35 H 8.268169 3.059467 4.258616 4.745711 0.000000 36 H 9.998103 2.498180 4.714951 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313185 4.529720 4.582422 3.541087 40 H 13.949174 4.494020 6.149578 4.651186 6.446163 41 H 13.019942 5.800372 6.602955 6.118750 5.556934 42 H 11.811266 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667422 5.392692 5.923644 44 H 11.008166 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918569 7.088652 6.704778 46 H 4.597874 5.574036 4.486521 6.014028 3.822996 47 H 2.675311 8.954793 7.711362 9.131661 8.198085 48 H 2.675983 8.049678 6.697071 8.348078 6.086806 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690388 43 H 6.815657 5.592483 6.666628 8.346203 9.352678 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005271 6.735984 7.466494 9.319491 11.188406 46 H 5.530229 4.930933 4.381891 6.019725 9.493513 47 H 9.738513 8.532598 8.828251 10.760031 13.291494 48 H 7.848809 7.210245 6.450180 8.087615 11.922263 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166837 9.292444 0.000000 45 H 11.663848 9.210659 2.258229 10.080955 0.000000 46 H 8.486113 7.980026 4.793835 7.413052 4.297529 47 H 13.212368 11.098808 4.705959 11.244829 2.453100 48 H 10.529132 10.123570 6.345224 8.946854 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685056129 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3132 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3152 607. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 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 0.000000562 -0.000002848 -0.000001956 2 9 0.000000397 -0.000002056 -0.000000390 3 9 -0.000000201 0.000001383 0.000000286 4 8 -0.000000257 0.000001352 0.000000561 5 7 0.000000195 -0.000000931 0.000002735 6 7 0.000000122 -0.000000243 -0.000001331 7 7 -0.000000203 0.000000445 0.000003470 8 7 0.000000072 -0.000000882 0.000004892 9 7 -0.000000331 0.000002058 -0.000000600 10 6 0.000000037 0.000000106 0.000000175 11 6 0.000000137 -0.000000351 -0.000001461 12 6 0.000000194 -0.000001222 0.000001268 13 6 -0.000000007 0.000000434 0.000000271 14 6 -0.000000118 0.000000999 -0.000002527 15 6 0.000000134 -0.000000992 -0.000001528 16 6 0.000000034 -0.000000667 -0.000000070 17 6 -0.000000417 0.000001857 0.000000408 18 6 0.000000351 -0.000001119 -0.000001484 19 6 0.000000029 -0.000000357 -0.000000155 20 6 -0.000000454 0.000002169 0.000000577 21 6 0.000000124 -0.000001551 0.000003683 22 6 0.000000505 -0.000002567 -0.000001912 23 6 -0.000000187 0.000001058 0.000000289 24 6 0.000000081 -0.000000466 -0.000001360 25 6 -0.000000165 0.000000262 0.000004867 26 6 0.000000195 -0.000001286 -0.000001626 27 6 -0.000000159 0.000000988 -0.000000773 28 6 0.000000159 -0.000000652 -0.000001367 29 6 -0.000000354 0.000001664 -0.000000682 30 6 -0.000000143 0.000000837 -0.000000935 31 6 -0.000000229 0.000001526 -0.000000733 32 1 0.000000253 -0.000001216 -0.000001814 33 1 0.000000223 -0.000001334 0.000001309 34 1 0.000000368 -0.000002234 0.000000944 35 1 -0.000000283 0.000001858 -0.000002219 36 1 -0.000000217 0.000001432 -0.000002529 37 1 -0.000000025 0.000000634 -0.000003690 38 1 -0.000000313 0.000001429 0.000001691 39 1 -0.000000487 0.000002712 0.000000729 40 1 0.000000253 -0.000001230 -0.000000319 41 1 -0.000000604 0.000003297 0.000000814 42 1 0.000000385 -0.000002686 0.000003402 43 1 0.000000674 -0.000003497 -0.000002037 44 1 -0.000000348 0.000001129 0.000005675 45 1 0.000000499 -0.000002438 -0.000001949 46 1 -0.000000274 0.000001655 -0.000000669 47 1 0.000000285 -0.000001286 -0.000001609 48 1 -0.000000492 0.000002829 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005675 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000023 Search for a local minimum. Step number 229 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 229 DE= 2.59D-11 DEPred=-7.97D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.66455016D-13. 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=T Rises=F RFO-DIIS coefs: 0.65573 0.34427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.481340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717541 2.571033 2 9 0 -3.569023 -1.119703 1.742115 3 9 0 -7.011745 -1.113244 -1.426514 4 8 0 -0.871375 0.273072 -1.265548 5 7 0 -2.120334 2.042580 0.712823 6 7 0 1.547398 -1.021879 0.237514 7 7 0 -1.811955 2.737055 -0.404592 8 7 0 -3.473020 3.764846 0.721318 9 7 0 8.646057 0.961548 -1.665549 10 6 0 -1.558781 -0.215586 -0.141353 11 6 0 -0.888444 -1.567463 0.262994 12 6 0 -1.430078 0.804261 1.015054 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524833 -0.929124 15 6 0 0.476070 -1.387611 0.873742 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518171 -0.259370 -1.770198 18 6 0 2.649625 -0.972638 1.061986 19 6 0 -5.304878 -1.123493 0.181520 20 6 0 -4.850656 -0.472847 -2.110421 21 6 0 -3.111918 2.667141 1.367513 22 6 0 2.402367 -1.318558 2.368224 23 6 0 -5.723343 -0.901795 -1.122336 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653398 3.757819 -0.355651 26 6 0 5.123521 -0.588447 1.258143 27 6 0 4.012544 -0.142351 -0.838919 28 6 0 6.332663 -0.196570 0.707992 29 6 0 5.216848 0.251249 -1.400592 30 6 0 6.386796 0.227266 -0.628476 31 6 0 7.632068 0.631915 -1.200415 32 1 0 -1.531290 -2.011221 1.029339 33 1 0 -0.370855 1.027310 1.166618 34 1 0 -1.849760 0.411548 1.941051 35 1 0 -0.150371 -2.115427 -1.698763 36 1 0 -1.797037 -2.688991 -1.360412 37 1 0 -0.407147 -3.490116 -0.606787 38 1 0 -1.063172 1.229320 -1.327836 39 1 0 -2.812914 0.067729 -2.525795 40 1 0 -5.990691 -1.460199 0.949696 41 1 0 -5.210850 -0.312613 -3.120347 42 1 0 -3.526581 2.297222 2.294933 43 1 0 3.085494 -1.356987 3.204655 44 1 0 -2.666594 4.519258 -1.123474 45 1 0 5.103894 -0.920132 2.290968 46 1 0 3.102757 -0.125619 -1.428300 47 1 0 7.237921 -0.218704 1.305255 48 1 0 5.258025 0.578599 -2.434092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719877 3.128347 4.803028 7 N 5.937855 4.750812 6.550339 2.774373 1.351300 8 N 7.162859 4.990997 6.397774 4.786301 2.189984 9 N 9.353282 12.851145 15.796475 9.550681 11.078829 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257458 9.977698 4.400756 5.653844 19 C 6.535788 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107908 4.205308 1.342362 22 C 1.712523 6.007417 10.152226 5.143440 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636241 11.137371 5.196569 6.605745 25 C 7.079820 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722200 12.439753 6.561251 7.726131 27 C 4.975674 8.068278 11.082547 4.920087 6.692833 28 C 6.079267 9.998248 13.545095 7.484222 8.744539 29 C 6.293516 9.431205 12.304510 6.089759 7.842807 30 C 6.767552 10.322420 13.489059 7.286221 8.801461 31 C 8.192397 11.712860 14.749168 8.511261 10.037918 32 H 2.768475 2.335638 6.072311 3.304540 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381665 4.951594 6.939520 2.532281 5.194759 36 H 4.783736 3.902341 5.447983 3.104780 5.175962 37 H 3.818125 4.597135 7.066978 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855949 40 H 6.937097 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461616 6.134070 4.881018 2.132005 43 H 2.447238 6.817471 11.111317 6.188427 6.698277 44 H 8.013477 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692557 12.674607 7.055238 7.966032 46 H 4.905847 7.453347 10.162605 3.997395 6.046997 47 H 6.778647 10.853233 14.536703 8.521241 9.645792 48 H 7.116990 9.911695 12.426777 6.247271 8.153925 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953517 2.254588 0.000000 9 N 7.612266 10.682342 12.666003 0.000000 10 C 3.231408 2.975143 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578368 2.428357 3.609010 10.427793 1.547233 13 C 4.673095 3.425792 4.413725 11.829576 1.535099 14 C 3.026471 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315647 4.695325 12.928538 2.577940 17 C 5.502028 3.708721 4.733286 12.225793 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248137 14.226301 3.868046 20 C 6.837349 4.737829 5.279647 13.580010 3.844457 21 C 6.049380 2.198897 1.323978 12.262075 3.605417 22 C 2.314934 6.472790 7.941881 7.775209 4.817180 23 C 7.397789 5.390301 5.499141 14.499889 4.333218 24 C 2.453921 6.697909 8.592400 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713780 4.126992 26 C 3.744089 7.869210 9.650899 4.833086 6.837454 27 C 2.830057 6.511866 8.586862 4.834392 5.615303 28 C 4.878652 8.728046 10.575651 3.510944 7.937042 29 C 4.215342 7.521656 9.610498 3.512008 6.907443 30 C 5.072482 8.577218 10.561836 2.592093 7.972804 31 C 6.467294 9.708476 11.697491 1.163263 9.290403 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956705 2.732892 4.161228 9.451465 2.160266 34 H 4.061703 3.303249 3.920119 11.111806 2.194169 35 H 2.797756 5.289831 7.174566 9.319121 2.831703 36 H 4.064219 5.509608 6.985307 11.066967 2.767778 37 H 3.259645 6.386863 7.987359 10.143904 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934199 39 H 5.275931 3.553409 4.964690 11.525925 2.708999 40 H 7.584333 6.075596 5.804474 15.064486 4.730885 41 H 7.579724 5.313030 5.865502 13.991204 4.713961 42 H 6.402708 3.228132 2.152452 12.870220 4.015213 43 H 3.358863 7.332997 8.684137 7.746893 5.836768 44 H 7.093251 2.103200 2.150051 11.871277 4.960903 45 H 4.108003 8.274661 9.898296 5.633974 7.127680 46 H 2.448951 5.779037 7.937091 5.653883 4.836762 47 H 5.845272 9.672659 11.442635 3.493067 8.914856 48 H 4.844354 7.665665 9.815291 3.495149 7.235761 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941259 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704356 8.343390 6.610279 4.731303 27 C 5.221574 5.827128 7.066220 5.376340 4.121958 28 C 7.363542 7.833013 9.447712 7.685368 5.978774 29 C 6.584058 7.093856 8.336229 6.648796 5.507580 30 C 7.546183 8.008598 9.450229 7.707412 6.308817 31 C 8.920648 9.330622 10.749542 9.013529 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359231 6.877084 8.609980 6.919085 4.862492 46 H 4.568268 5.232710 6.222548 4.613639 3.713693 47 H 8.303207 8.732976 10.430747 8.661362 6.875695 48 H 7.046910 7.528496 8.586662 6.976498 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309841 6.821782 4.537021 4.997875 22 C 6.661480 7.300766 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345869 7.246307 5.580869 5.079931 26 C 9.131701 9.162859 2.511223 10.497471 10.528286 27 C 8.122985 7.588982 2.482009 9.424346 8.960037 28 C 10.328023 10.157967 3.780524 11.686262 11.536308 29 C 9.444118 8.757733 3.762024 10.728453 10.118439 30 C 10.474152 9.982420 4.273626 11.797283 11.356349 31 C 11.819740 11.200307 5.702437 13.128434 12.564515 32 H 2.737830 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624091 5.471832 5.749615 34 H 2.893106 4.123966 4.788861 4.170149 5.118785 35 H 4.556734 3.846054 4.094836 5.575692 4.996020 36 H 3.357624 3.005542 5.346651 4.139237 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802241 7.096313 4.396606 5.369693 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794192 4.896807 7.949801 6.364290 5.537627 45 H 9.253807 9.553517 2.745285 10.622319 10.893363 46 H 7.362258 6.631099 2.669138 8.618329 7.990159 47 H 11.258328 11.187206 4.656185 12.625499 12.564439 48 H 9.784768 8.841073 4.629541 11.014239 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810700 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934568 0.000000 26 C 8.856256 3.028204 11.109425 1.403498 9.053995 27 C 7.969915 3.776494 9.769574 1.403040 7.738195 28 C 9.891204 4.411627 12.214529 2.425657 9.875111 29 C 9.103147 4.958787 11.004304 2.426308 8.679211 30 C 10.008124 5.219718 12.172680 2.803571 9.708983 31 C 11.232526 6.624900 13.443414 4.232401 10.783122 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648772 3.870786 34 H 2.647582 4.610458 5.110172 6.051161 4.137416 35 H 6.406697 4.867428 5.732642 4.897980 6.524118 36 H 6.152937 5.780641 4.320489 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624173 3.141222 39 H 4.690862 7.285079 3.373465 7.429855 4.283892 40 H 5.049439 8.513267 2.162547 9.985748 6.330021 41 H 5.781465 9.439143 2.145188 9.847408 5.545496 42 H 1.081154 6.944903 5.170803 8.200666 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483303 6.223466 8.496766 1.081442 45 H 9.012262 2.731842 11.352535 2.165179 9.437341 46 H 7.364664 4.040699 8.865444 2.146876 7.026023 47 H 10.744819 5.071702 13.204324 3.408799 10.789325 48 H 9.427097 5.900528 11.158078 3.409678 8.775989 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727758 4.960290 6.829742 6.198005 7.037634 34 H 7.077640 6.511655 8.297125 7.818518 8.630022 35 H 6.236096 4.686387 7.176643 5.873423 7.026256 36 H 7.691764 6.364634 8.751141 7.605340 8.718682 37 H 6.518123 5.549332 7.615847 6.801268 7.744486 38 H 6.947426 5.280475 7.802316 6.356144 7.549519 39 H 8.816788 7.033958 9.704061 8.110292 9.394676 40 H 11.152614 10.246979 12.390328 11.578507 12.591281 41 H 11.227043 9.502889 12.162333 10.583590 11.874607 42 H 9.177488 8.521206 10.292817 9.710328 10.540688 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614918 8.149997 10.323755 8.968910 10.031455 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354997 3.255476 0.000000 34 H 9.991118 2.608151 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313185 4.529720 4.582422 3.541086 40 H 13.949175 4.494021 6.149578 4.651186 6.446161 41 H 13.019940 5.800373 6.602955 6.118749 5.556932 42 H 11.811273 4.913817 3.583906 2.548084 6.842505 43 H 6.635640 5.145359 4.667420 5.392693 5.923645 44 H 11.008170 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918578 7.088661 6.704773 46 H 4.597875 5.574036 4.486517 6.014025 3.823000 47 H 2.675311 8.954792 7.711371 9.131669 8.198081 48 H 2.675983 8.049679 6.697070 8.348077 6.086808 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943001 6.141592 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359046 4.690385 43 H 6.815657 5.592484 6.666625 8.346202 9.352680 44 H 7.264373 8.337994 3.665572 4.669478 7.148536 45 H 8.005266 6.735976 7.466498 9.319492 11.188409 46 H 5.530232 4.930938 4.381885 6.019721 9.493512 47 H 9.738509 8.532591 8.828255 10.760031 13.291497 48 H 7.848811 7.210247 6.450176 8.087612 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663849 9.210673 2.258231 10.080965 0.000000 46 H 8.486110 7.980022 4.793834 7.413044 4.297529 47 H 13.212368 11.098822 4.705960 11.244840 2.453100 48 H 10.529129 10.123569 6.345223 8.946849 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684876505 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2626. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 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 0.000000562 -0.000002856 -0.000001997 2 9 0.000000411 -0.000002055 -0.000000383 3 9 -0.000000158 0.000001390 0.000000300 4 8 -0.000000252 0.000001326 0.000000548 5 7 0.000000240 -0.000000976 0.000002694 6 7 0.000000176 -0.000000216 -0.000001342 7 7 -0.000000197 0.000000482 0.000003422 8 7 0.000000121 -0.000000868 0.000004860 9 7 -0.000000348 0.000002063 -0.000000577 10 6 0.000000076 0.000000097 0.000000192 11 6 0.000000138 -0.000000334 -0.000001457 12 6 0.000000192 -0.000001234 0.000001283 13 6 0.000000035 0.000000439 0.000000288 14 6 -0.000000112 0.000000984 -0.000002526 15 6 0.000000064 -0.000001022 -0.000001465 16 6 -0.000000065 -0.000000704 -0.000000042 17 6 -0.000000451 0.000001860 0.000000348 18 6 0.000000407 -0.000001103 -0.000001469 19 6 0.000000056 -0.000000341 -0.000000178 20 6 -0.000000499 0.000002156 0.000000604 21 6 0.000000065 -0.000001495 0.000003752 22 6 0.000000522 -0.000002565 -0.000001952 23 6 -0.000000199 0.000001064 0.000000284 24 6 0.000000080 -0.000000468 -0.000001369 25 6 -0.000000200 0.000000221 0.000004903 26 6 0.000000069 -0.000001293 -0.000001647 27 6 -0.000000180 0.000000944 -0.000000686 28 6 0.000000139 -0.000000717 -0.000001120 29 6 -0.000000573 0.000001647 -0.000000806 30 6 -0.000000226 0.000000818 -0.000000902 31 6 0.000000064 0.000001610 -0.000000891 32 1 0.000000249 -0.000001204 -0.000001823 33 1 0.000000211 -0.000001321 0.000001307 34 1 0.000000365 -0.000002235 0.000000949 35 1 -0.000000277 0.000001863 -0.000002228 36 1 -0.000000220 0.000001435 -0.000002531 37 1 -0.000000030 0.000000640 -0.000003689 38 1 -0.000000315 0.000001451 0.000001691 39 1 -0.000000471 0.000002711 0.000000728 40 1 0.000000258 -0.000001226 -0.000000324 41 1 -0.000000597 0.000003300 0.000000811 42 1 0.000000389 -0.000002695 0.000003416 43 1 0.000000670 -0.000003500 -0.000002040 44 1 -0.000000342 0.000001120 0.000005670 45 1 0.000000516 -0.000002409 -0.000001957 46 1 -0.000000237 0.000001643 -0.000000680 47 1 0.000000330 -0.000001254 -0.000001601 48 1 -0.000000457 0.000002828 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005670 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000048 Search for a local minimum. Step number 230 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 230 DE= -4.73D-11 DEPred=-1.48D-12 R= 3.19D+01 Trust test= 3.19D+01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.88750930D-12. 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=T Rises=F RFO-DIIS coefs: 0.41409 0.58591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 -0.00000 0.00000 0.00000 2.64934 R50 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1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 -0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 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A73 2.07330 0.00000 -0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 -0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 0.00000 0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00000 0.00000 3.13422 D5 -2.80053 0.00000 -0.00000 0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 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0.00000 0.00565 D25 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D26 0.00714 0.00000 -0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 -0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 0.00000 0.00000 -0.91888 D31 1.25047 0.00000 0.00000 0.00000 0.00000 1.25047 D32 -2.98445 -0.00000 0.00000 0.00000 0.00000 -2.98444 D33 -2.98909 0.00000 0.00000 0.00000 0.00000 -2.98909 D34 -0.81974 0.00000 0.00000 0.00000 0.00000 -0.81974 D35 1.22853 0.00000 0.00000 0.00000 0.00000 1.22853 D36 1.17730 0.00000 0.00000 0.00000 0.00000 1.17730 D37 -2.93653 0.00000 0.00000 0.00000 0.00000 -2.93653 D38 -0.88826 0.00000 0.00000 0.00000 0.00000 -0.88826 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15919 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 -0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 -0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 0.00000 -0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09630 0.00000 -0.00000 0.00000 0.00000 -3.09630 D49 0.05106 0.00000 -0.00000 0.00000 0.00000 0.05106 D50 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 0.00000 0.00000 -2.00894 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02030 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 0.00000 0.00000 -3.11789 D61 1.06248 -0.00000 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0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 -0.00000 -0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 -0.00000 -0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 -0.00000 0.00000 0.00000 3.13218 D84 -0.00814 0.00000 -0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 -0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 -0.00000 0.00000 -0.00000 -3.13688 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 -0.00000 -0.00000 -0.00000 0.00131 D89 -3.05958 -0.00000 -0.00000 0.00000 -0.00000 -3.05958 D90 0.08257 -0.00000 -0.00000 0.00000 -0.00000 0.08257 D91 0.08555 -0.00000 -0.00001 0.00000 -0.00000 0.08555 D92 -3.05548 -0.00000 -0.00001 0.00000 -0.00000 -3.05549 D93 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 -0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 -0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 -0.00000 0.00000 -0.00000 0.01056 D103 0.00373 0.00000 -0.00000 0.00000 -0.00000 0.00373 D104 -3.13159 -0.00000 -0.00000 0.00000 -0.00000 -3.13159 D105 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 -0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 -0.00000 0.00000 3.13347 D112 -0.00513 0.00000 0.00000 -0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 -0.00000 0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.908192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717553 2.571029 2 9 0 -3.569020 -1.119700 1.742117 3 9 0 -7.011749 -1.113239 -1.426505 4 8 0 -0.871377 0.273067 -1.265554 5 7 0 -2.120328 2.042579 0.712819 6 7 0 1.547397 -1.021881 0.237513 7 7 0 -1.811950 2.737051 -0.404599 8 7 0 -3.473009 3.764849 0.721316 9 7 0 8.646053 0.961563 -1.665541 10 6 0 -1.558781 -0.215589 -0.141357 11 6 0 -0.888445 -1.567467 0.262991 12 6 0 -1.430074 0.804259 1.015049 13 6 0 -3.037044 -0.461439 -0.474263 14 6 0 -0.806242 -2.524837 -0.929127 15 6 0 0.476068 -1.387616 0.873740 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518174 -0.259371 -1.770197 18 6 0 2.649623 -0.972642 1.061985 19 6 0 -5.304879 -1.123489 0.181526 20 6 0 -4.850661 -0.472847 -2.110417 21 6 0 -3.111908 2.667144 1.367511 22 6 0 2.402366 -1.318568 2.368222 23 6 0 -5.723346 -0.901792 -1.122330 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653391 3.757818 -0.355656 26 6 0 5.123518 -0.588444 1.258145 27 6 0 4.012543 -0.142350 -0.838918 28 6 0 6.332659 -0.196563 0.707996 29 6 0 5.216846 0.251253 -1.400589 30 6 0 6.386793 0.227273 -0.628472 31 6 0 7.632065 0.631927 -1.200408 32 1 0 -1.531292 -2.011223 1.029336 33 1 0 -0.370850 1.027306 1.166612 34 1 0 -1.849754 0.411548 1.941048 35 1 0 -0.150372 -2.115432 -1.698766 36 1 0 -1.797039 -2.688992 -1.360415 37 1 0 -0.407152 -3.490120 -0.606789 38 1 0 -1.063172 1.229315 -1.327842 39 1 0 -2.812919 0.067726 -2.525796 40 1 0 -5.990690 -1.460193 0.949704 41 1 0 -5.210857 -0.312613 -3.120342 42 1 0 -3.526569 2.297228 2.294933 43 1 0 3.085493 -1.357000 3.204653 44 1 0 -2.666587 4.519256 -1.123480 45 1 0 5.103891 -0.920129 2.290971 46 1 0 3.102756 -0.125621 -1.428300 47 1 0 7.237917 -0.218695 1.305261 48 1 0 5.258024 0.578604 -2.434089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719878 3.128348 4.803023 7 N 5.937861 4.750812 6.550338 2.774373 1.351300 8 N 7.162863 4.990999 6.397777 4.786302 2.189985 9 N 9.353282 12.851140 15.796477 9.550680 11.078815 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091809 6.383440 2.818810 5.028329 15 C 1.750525 4.145913 7.837972 3.024905 4.305044 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257454 9.977698 4.400758 5.653840 19 C 6.535785 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965186 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007413 10.152225 5.143444 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636236 11.137371 5.196570 6.605737 25 C 7.079824 5.387876 6.623382 4.018331 2.089938 26 C 4.704441 8.722194 12.439753 6.561251 7.726122 27 C 4.975674 8.068274 11.082548 4.920087 6.692825 28 C 6.079267 9.998242 13.545095 7.484222 8.744528 29 C 6.293515 9.431201 12.304512 6.089759 7.842796 30 C 6.767552 10.322415 13.489061 7.286220 8.801449 31 C 8.192397 11.712855 14.749170 8.511260 10.037906 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349139 3.355398 2.059616 35 H 4.381663 4.951597 6.939525 2.532281 5.194759 36 H 4.783735 3.902346 5.447987 3.104777 5.175962 37 H 3.818121 4.597137 7.066980 3.848512 5.940294 38 H 5.212534 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937093 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461619 6.134073 4.881019 2.132005 43 H 2.447238 6.817467 11.111315 6.188431 6.698279 44 H 8.013483 6.389355 7.120200 4.612276 3.131186 45 H 4.435788 8.692551 12.674606 7.055239 7.966024 46 H 4.905847 7.453344 10.162608 3.997396 6.046990 47 H 6.778647 10.853227 14.536702 8.521241 9.645781 48 H 7.116990 9.911692 12.426780 6.247269 8.153914 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682330 12.665984 0.000000 10 C 3.231407 2.975143 4.500262 10.384963 0.000000 11 C 2.496325 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427782 1.547233 13 C 4.673095 3.425792 4.413727 11.829574 1.535099 14 C 3.026473 5.382754 7.028211 10.101642 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928535 2.577940 17 C 5.502029 3.708720 4.733288 12.225795 2.548384 18 C 1.377346 5.984842 7.748968 6.865692 4.442052 19 C 6.853257 5.239070 5.248139 14.226299 3.868046 20 C 6.837350 4.737829 5.279649 13.580012 3.844457 21 C 6.049374 2.198897 1.323978 12.262058 3.605418 22 C 2.314933 6.472793 7.941880 7.775209 4.817181 23 C 7.397790 5.390300 5.499143 14.499890 4.333219 24 C 2.453921 6.697903 8.592391 5.395663 5.551378 25 C 6.390930 1.323776 1.353399 11.713765 4.126992 26 C 3.744089 7.869203 9.650887 4.833086 6.837452 27 C 2.830057 6.511859 8.586851 4.834392 5.615301 28 C 4.878652 8.728037 10.575637 3.510944 7.937039 29 C 4.215342 7.521646 9.610484 3.512009 6.907440 30 C 5.072482 8.577208 10.561821 2.592094 7.972801 31 C 6.467294 9.708465 11.697474 1.163263 9.290400 32 H 3.329280 4.968003 6.101487 10.939752 2.143730 33 H 2.956698 2.732892 4.161228 9.451453 2.160266 34 H 4.061697 3.303249 3.920119 11.111795 2.194169 35 H 2.797757 5.289830 7.174567 9.319125 2.831703 36 H 4.064220 5.509606 6.985309 11.066971 2.767778 37 H 3.259649 6.386862 7.987360 10.143912 3.502204 38 H 3.785933 1.919978 4.054046 9.718785 1.934198 39 H 5.275933 3.553409 4.964692 11.525928 2.708999 40 H 7.584332 6.075596 5.804476 15.064484 4.730885 41 H 7.579726 5.313029 5.865505 13.991209 4.713961 42 H 6.402702 3.228132 2.152452 12.870202 4.015214 43 H 3.358863 7.333001 8.684137 7.746893 5.836769 44 H 7.093248 2.103200 2.150051 11.871261 4.960903 45 H 4.108003 8.274655 9.898285 5.633974 7.127678 46 H 2.448951 5.779031 7.937083 5.653883 4.836760 47 H 5.845273 9.672649 11.442619 3.493067 8.914853 48 H 4.844353 7.665654 9.815277 3.495149 7.235758 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450113 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570814 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704348 8.343389 6.610282 4.731303 27 C 5.221574 5.827121 7.066220 5.376343 4.121958 28 C 7.363542 7.833004 9.447710 7.685372 5.978774 29 C 6.584057 7.093847 8.336228 6.648799 5.507580 30 C 7.546184 8.008588 9.450228 7.707416 6.308817 31 C 8.920648 9.330612 10.749541 9.013533 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783998 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616225 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101407 2.874431 3.939330 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359232 6.877076 8.609978 6.919088 4.862492 46 H 4.568268 5.232703 6.222548 4.613640 3.713692 47 H 8.303208 8.732967 10.430745 8.661366 6.875695 48 H 7.046910 7.528487 8.586661 6.976501 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824349 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821777 4.537023 4.997878 22 C 6.661477 7.300767 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920401 7.805588 1.470261 9.271655 9.174087 25 C 4.907326 4.345870 7.246304 5.580870 5.079932 26 C 9.131698 9.162859 2.511223 10.497468 10.528287 27 C 8.122984 7.588984 2.482009 9.424345 8.960040 28 C 10.328020 10.157968 3.780524 11.686259 11.536310 29 C 9.444116 8.757735 3.762024 10.728452 10.118442 30 C 10.474149 9.982422 4.273626 11.797281 11.356351 31 C 11.819737 11.200309 5.702438 13.128433 12.564517 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749615 34 H 2.893106 4.123966 4.788855 4.170148 5.118785 35 H 4.556738 3.846057 4.094837 5.575696 4.996024 36 H 3.357628 3.005542 5.346652 4.139241 3.846870 37 H 4.534872 4.633543 4.297252 5.496373 5.577599 38 H 4.024288 2.904978 4.934039 5.079956 4.225500 39 H 3.352230 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706031 4.802244 7.096306 4.396610 5.369696 43 H 7.580029 8.340404 2.220076 8.921443 9.592405 44 H 5.794192 4.896807 7.949799 6.364290 5.537627 45 H 9.253803 9.553517 2.745285 10.622316 10.893364 46 H 7.362257 6.631101 2.669138 8.618330 7.990162 47 H 11.258324 11.187206 4.656185 12.625496 12.564440 48 H 9.784766 8.841075 4.629541 11.014239 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810690 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632440 7.934561 0.000000 26 C 8.856244 3.028204 11.109424 1.403498 9.053986 27 C 7.969905 3.776494 9.769575 1.403040 7.738186 28 C 9.891190 4.411627 12.214528 2.425657 9.875100 29 C 9.103134 4.958787 11.004305 2.426308 8.679200 30 C 10.008109 5.219718 12.172681 2.803571 9.708971 31 C 11.232510 6.624901 13.443415 4.232401 10.783108 32 H 4.949731 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648764 3.870787 34 H 2.647583 4.610456 5.110172 6.051153 4.137416 35 H 6.406698 4.867428 5.732647 4.897982 6.524118 36 H 6.152939 5.780641 4.320492 6.397099 6.580596 37 H 7.008957 4.632464 5.935246 5.357783 7.592185 38 H 3.678260 5.671204 5.128457 5.624172 3.141221 39 H 4.690864 7.285081 3.373465 7.429858 4.283893 40 H 5.049442 8.513263 2.162546 9.985745 6.330021 41 H 5.781467 9.439144 2.145188 9.847411 5.545497 42 H 1.081154 6.944899 5.170806 8.200655 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483305 6.223466 8.496759 1.081442 45 H 9.012251 2.731841 11.352533 2.165179 9.437333 46 H 7.364656 4.040699 8.865447 2.146876 7.026016 47 H 10.744804 5.071702 13.204323 3.408799 10.789313 48 H 9.427084 5.900528 11.158081 3.409678 8.775977 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727749 4.960280 6.829731 6.197994 7.037622 34 H 7.077631 6.511647 8.297115 7.818508 8.630012 35 H 6.236099 4.686389 7.176646 5.873426 7.026260 36 H 7.691767 6.364636 8.751145 7.605343 8.718685 37 H 6.518129 5.549337 7.615854 6.801274 7.744493 38 H 6.947425 5.280473 7.802313 6.356140 7.549516 39 H 8.816790 7.033961 9.704064 8.110295 9.394679 40 H 11.152610 10.246978 12.390324 11.578505 12.591278 41 H 11.227045 9.502893 12.162336 10.583594 11.874611 42 H 9.177474 8.521195 10.292801 9.710314 10.540672 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614909 8.149989 10.323744 8.968899 10.031443 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354984 3.255477 0.000000 34 H 9.991107 2.608152 1.779345 0.000000 35 H 8.268172 3.059467 4.258615 4.745711 0.000000 36 H 9.998106 2.498180 4.714950 4.529436 1.776222 37 H 9.053875 2.475426 4.853185 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460216 3.486850 39 H 10.543845 4.313184 4.529720 4.582422 3.541089 40 H 13.949173 4.494019 6.149577 4.651186 6.446165 41 H 13.019944 5.800371 6.602955 6.118749 5.556936 42 H 11.811256 4.913819 3.583905 2.548084 6.842507 43 H 6.635640 5.145359 4.667422 5.392691 5.923643 44 H 11.008156 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918570 7.088652 6.704776 46 H 4.597875 5.574036 4.486508 6.014019 3.823002 47 H 2.675311 8.954793 7.711360 9.131659 8.198085 48 H 2.675983 8.049679 6.697059 8.348068 6.086811 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704101 2.417849 0.000000 40 H 4.943006 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359048 4.690388 43 H 6.815656 5.592482 6.666630 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669478 7.148536 45 H 8.005269 6.735982 7.466497 9.319494 11.188405 46 H 5.530233 4.930942 4.381884 6.019725 9.493511 47 H 9.738513 8.532598 8.828252 10.760033 13.291493 48 H 7.848814 7.210253 6.450172 8.087615 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814441 4.166836 9.292445 0.000000 45 H 11.663850 9.210659 2.258230 10.080958 0.000000 46 H 8.486114 7.980014 4.793834 7.413037 4.297529 47 H 13.212371 11.098805 4.705960 11.244828 2.453100 48 H 10.529134 10.123556 6.345223 8.946837 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685995386 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2417 767. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 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 0.000000583 -0.000002853 -0.000001915 2 9 0.000000371 -0.000002050 -0.000000434 3 9 -0.000000305 0.000001362 0.000000261 4 8 -0.000000256 0.000001360 0.000000601 5 7 0.000000033 -0.000000826 0.000002859 6 7 0.000000003 -0.000000256 -0.000001366 7 7 -0.000000137 0.000000334 0.000003519 8 7 0.000000042 -0.000000979 0.000005025 9 7 -0.000000379 0.000002043 -0.000000571 10 6 -0.000000074 0.000000092 0.000000160 11 6 0.000000090 -0.000000353 -0.000001471 12 6 0.000000185 -0.000001182 0.000001277 13 6 -0.000000138 0.000000407 0.000000173 14 6 -0.000000125 0.000000995 -0.000002544 15 6 0.000000302 -0.000000948 -0.000001586 16 6 0.000000220 -0.000000618 -0.000000149 17 6 -0.000000310 0.000001837 0.000000591 18 6 0.000000154 -0.000001153 -0.000001523 19 6 0.000000065 -0.000000378 -0.000000041 20 6 -0.000000351 0.000002206 0.000000530 21 6 0.000000233 -0.000001658 0.000003657 22 6 0.000000489 -0.000002598 -0.000001791 23 6 -0.000000212 0.000001068 0.000000246 24 6 0.000000130 -0.000000470 -0.000001308 25 6 -0.000000165 0.000000352 0.000004760 26 6 0.000000384 -0.000001269 -0.000001568 27 6 -0.000000141 0.000001049 -0.000000958 28 6 0.000000161 -0.000000593 -0.000001555 29 6 -0.000000121 0.000001680 -0.000000606 30 6 -0.000000091 0.000000849 -0.000000943 31 6 -0.000000434 0.000001457 -0.000000655 32 1 0.000000268 -0.000001207 -0.000001820 33 1 0.000000215 -0.000001325 0.000001315 34 1 0.000000387 -0.000002217 0.000000917 35 1 -0.000000288 0.000001851 -0.000002214 36 1 -0.000000190 0.000001439 -0.000002515 37 1 -0.000000025 0.000000636 -0.000003692 38 1 -0.000000290 0.000001414 0.000001660 39 1 -0.000000526 0.000002697 0.000000754 40 1 0.000000222 -0.000001243 -0.000000301 41 1 -0.000000627 0.000003297 0.000000796 42 1 0.000000421 -0.000002647 0.000003315 43 1 0.000000689 -0.000003497 -0.000002016 44 1 -0.000000345 0.000001169 0.000005634 45 1 0.000000479 -0.000002437 -0.000001940 46 1 -0.000000308 0.000001641 -0.000000668 47 1 0.000000235 -0.000001287 -0.000001610 48 1 -0.000000522 0.000002805 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000028 Search for a local minimum. Step number 231 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 231 DE= 3.05D-11 DEPred=-1.91D-12 R=-1.60D+01 Trust test=-1.60D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.25643886D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.636071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717530 2.571038 2 9 0 -3.569024 -1.119701 1.742115 3 9 0 -7.011742 -1.113251 -1.426519 4 8 0 -0.871374 0.273072 -1.265546 5 7 0 -2.120338 2.042581 0.712821 6 7 0 1.547399 -1.021878 0.237517 7 7 0 -1.811957 2.737055 -0.404595 8 7 0 -3.473026 3.764845 0.721310 9 7 0 8.646057 0.961543 -1.665553 10 6 0 -1.558782 -0.215585 -0.141351 11 6 0 -0.888443 -1.567461 0.262999 12 6 0 -1.430081 0.804264 1.015055 13 6 0 -3.037042 -0.461439 -0.474262 14 6 0 -0.806238 -2.524833 -0.929118 15 6 0 0.476070 -1.387607 0.873747 16 6 0 -3.968786 -0.897420 0.469183 17 6 0 -3.518169 -0.259373 -1.770198 18 6 0 2.649626 -0.972635 1.061988 19 6 0 -5.304878 -1.123496 0.181518 20 6 0 -4.850654 -0.472852 -2.110423 21 6 0 -3.111925 2.667142 1.367507 22 6 0 2.402368 -1.318549 2.368228 23 6 0 -5.723341 -0.901800 -1.122339 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653402 3.757819 -0.355656 26 6 0 5.123527 -0.588471 1.258135 27 6 0 4.012540 -0.142328 -0.838912 28 6 0 6.332668 -0.196596 0.707983 29 6 0 5.216844 0.251270 -1.400586 30 6 0 6.386797 0.227263 -0.628478 31 6 0 7.632069 0.631911 -1.200417 32 1 0 -1.531289 -2.011217 1.029345 33 1 0 -0.370859 1.027314 1.166620 34 1 0 -1.849764 0.411552 1.941052 35 1 0 -0.150371 -2.115427 -1.698758 36 1 0 -1.797036 -2.688993 -1.360404 37 1 0 -0.407144 -3.490114 -0.606779 38 1 0 -1.063171 1.229320 -1.327836 39 1 0 -2.812912 0.067726 -2.525795 40 1 0 -5.990691 -1.460202 0.949694 41 1 0 -5.210846 -0.312620 -3.120350 42 1 0 -3.526589 2.297224 2.294927 43 1 0 3.085495 -1.356972 3.204659 44 1 0 -2.666597 4.519257 -1.123480 45 1 0 5.103903 -0.920177 2.290954 46 1 0 3.102750 -0.125578 -1.428287 47 1 0 7.237930 -0.218749 1.305240 48 1 0 5.258018 0.578638 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678952 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081989 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128347 4.803032 7 N 5.937853 4.750813 6.550340 2.774373 1.351300 8 N 7.162857 4.990997 6.397774 4.786301 2.189984 9 N 9.353281 12.851148 15.796474 9.550681 11.078834 10 C 3.865287 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678385 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091805 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746578 3.663101 18 C 2.538324 6.257460 9.977698 4.400755 5.653848 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965182 3.832683 6.107907 4.205307 1.342362 22 C 1.712523 6.007419 10.152227 5.143439 5.873026 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137370 5.196569 6.605750 25 C 7.079817 5.387876 6.623382 4.018331 2.089938 26 C 4.704441 8.722206 12.439755 6.561254 7.726149 27 C 4.975674 8.068276 11.082543 4.920081 6.692824 28 C 6.079267 9.998254 13.545097 7.484226 8.744556 29 C 6.293515 9.431204 12.304507 6.089755 7.842800 30 C 6.767551 10.322422 13.489058 7.286220 8.801466 31 C 8.192396 11.712862 14.749167 8.511261 10.037924 32 H 2.768476 2.335638 6.072312 3.304541 4.108582 33 H 3.280467 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951592 6.939516 2.532281 5.194759 36 H 4.783737 3.902338 5.447980 3.104783 5.175962 37 H 3.818127 4.597135 7.066977 3.848513 5.940294 38 H 5.212526 4.606712 6.393971 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937099 2.570669 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871821 3.461615 6.134068 4.881017 2.132005 43 H 2.447238 6.817474 11.111318 6.188424 6.698277 44 H 8.013475 6.389355 7.120201 4.612276 3.131186 45 H 4.435788 8.692566 12.674610 7.055245 7.966059 46 H 4.905847 7.453342 10.162600 3.997383 6.046975 47 H 6.778647 10.853241 14.536705 8.521247 9.645815 48 H 7.116990 9.911692 12.426772 6.247263 8.153910 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953520 2.254588 0.000000 9 N 7.612266 10.682346 12.666010 0.000000 10 C 3.231409 2.975144 4.500261 10.384968 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578372 2.428357 3.609010 10.427797 1.547233 13 C 4.673095 3.425792 4.413724 11.829576 1.535099 14 C 3.026469 5.382756 7.028209 10.101636 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695324 12.928539 2.577940 17 C 5.502028 3.708721 4.733285 12.225792 2.548383 18 C 1.377346 5.984846 7.748977 6.865691 4.442054 19 C 6.853258 5.239072 5.248136 14.226301 3.868046 20 C 6.837348 4.737830 5.279645 13.580008 3.844457 21 C 6.049384 2.198897 1.323978 12.262082 3.605416 22 C 2.314934 6.472789 7.941882 7.775208 4.817180 23 C 7.397789 5.390301 5.499140 14.499887 4.333218 24 C 2.453921 6.697912 8.592406 5.395663 5.551381 25 C 6.390937 1.323776 1.353400 11.713786 4.126991 26 C 3.744088 7.869227 9.650920 4.833086 6.837459 27 C 2.830058 6.511854 8.586851 4.834392 5.615299 28 C 4.878651 8.728061 10.575672 3.510944 7.937047 29 C 4.215343 7.521646 9.610489 3.512008 6.907440 30 C 5.072482 8.577222 10.561843 2.592093 7.972805 31 C 6.467294 9.708480 11.697498 1.163263 9.290404 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956710 2.732891 4.161228 9.451471 2.160266 34 H 4.061707 3.303249 3.920119 11.111811 2.194169 35 H 2.797755 5.289831 7.174564 9.319120 2.831702 36 H 4.064218 5.509609 6.985306 11.066966 2.767779 37 H 3.259641 6.386863 7.987358 10.143900 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934199 39 H 5.275929 3.553409 4.964689 11.525923 2.708999 40 H 7.584334 6.075597 5.804473 15.064487 4.730885 41 H 7.579722 5.313030 5.865501 13.991201 4.713960 42 H 6.402713 3.228132 2.152452 12.870228 4.015212 43 H 3.358863 7.332994 8.684137 7.746892 5.836767 44 H 7.093254 2.103200 2.150051 11.871281 4.960903 45 H 4.108001 8.274687 9.898330 5.633974 7.127687 46 H 2.448954 5.779010 7.937065 5.653882 4.836753 47 H 5.845271 9.672681 11.442665 3.493067 8.914863 48 H 4.844355 7.665645 9.815271 3.495148 7.235755 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821704 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279815 2.220806 19 C 4.439441 4.407390 2.451824 4.840972 5.828232 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585311 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570825 7.049675 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704370 8.343394 6.610271 4.731302 27 C 5.221575 5.827123 7.066217 5.376346 4.121958 28 C 7.363541 7.833026 9.447715 7.685361 5.978773 29 C 6.584058 7.093852 8.336226 6.648801 5.507580 30 C 7.546183 8.008602 9.450230 7.707411 6.308817 31 C 8.920648 9.330626 10.749542 9.013527 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147219 2.575831 34 H 2.767037 1.089875 2.829397 4.236647 3.128197 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718926 38 H 3.222308 2.409238 2.735584 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092272 3.427713 5.616219 6.467614 41 H 5.630706 5.713421 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939326 6.406794 5.623078 43 H 4.948722 5.464040 7.198743 5.796344 3.499027 44 H 6.490939 4.461331 5.036472 7.288204 6.982572 45 H 6.359229 6.877104 8.609986 6.919072 4.862490 46 H 4.568271 5.232693 6.222541 4.613652 3.713694 47 H 8.303206 8.732994 10.430752 8.661352 6.875694 48 H 7.046911 7.528486 8.586657 6.976507 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774560 4.309840 6.821787 4.537020 4.997874 22 C 6.661481 7.300766 1.373701 8.013825 8.566203 23 C 2.368844 2.386466 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271658 9.174084 25 C 4.907326 4.345869 7.246310 5.580870 5.079931 26 C 9.131706 9.162860 2.511223 10.497474 10.528287 27 C 8.122983 7.588977 2.482009 9.424343 8.960033 28 C 10.328027 10.157968 3.780524 11.686265 11.536309 29 C 9.444116 8.757729 3.762024 10.728451 10.118435 30 C 10.474153 9.982419 4.273626 11.797283 11.356347 31 C 11.819741 11.200306 5.702437 13.128434 12.564513 32 H 2.737831 3.854100 4.308105 3.968227 4.821088 33 H 4.139578 4.492886 3.624095 5.471833 5.749615 34 H 2.893106 4.123966 4.788865 4.170149 5.118785 35 H 4.556731 3.846051 4.094835 5.575688 4.996016 36 H 3.357621 3.005542 5.346650 4.139234 3.846867 37 H 4.534870 4.633542 4.297247 5.496370 5.577597 38 H 4.024288 2.904979 4.934037 5.079957 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706026 4.802239 7.096319 4.396604 5.369691 43 H 7.580033 8.340402 2.220076 8.921448 9.592404 44 H 5.794192 4.896807 7.949803 6.364291 5.537627 45 H 9.253814 9.553520 2.745285 10.622325 10.893366 46 H 7.362252 6.631091 2.669138 8.618324 7.990152 47 H 11.258334 11.187209 4.656184 12.625504 12.564441 48 H 9.784764 8.841066 4.629541 11.014235 10.168364 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075055 8.853524 0.000000 24 C 7.810706 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934572 0.000000 26 C 8.856277 3.028204 11.109427 1.403498 9.054015 27 C 7.969907 3.776493 9.769571 1.403040 7.738183 28 C 9.891224 4.411627 12.214530 2.425657 9.875130 29 C 9.103140 4.958787 11.004301 2.426308 8.679201 30 C 10.008131 5.219718 12.172679 2.803571 9.708988 31 C 11.232533 6.624900 13.443413 4.232401 10.783127 32 H 4.949728 4.212607 4.840852 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648778 3.870786 34 H 2.647582 4.610461 5.110172 6.051167 4.137415 35 H 6.406696 4.867429 5.732638 4.897979 6.524117 36 H 6.152936 5.780641 4.320486 6.397096 6.580597 37 H 7.008955 4.632464 5.935244 5.357774 7.592185 38 H 3.678260 5.671198 5.128458 5.624173 3.141221 39 H 4.690861 7.285078 3.373465 7.429854 4.283891 40 H 5.049439 8.513269 2.162547 9.985749 6.330021 41 H 5.781463 9.439143 2.145188 9.847406 5.545495 42 H 1.081154 6.944906 5.170801 8.200673 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471828 44 H 3.135867 8.483302 6.223467 8.496769 1.081442 45 H 9.012294 2.731843 11.352538 2.165178 9.437371 46 H 7.364641 4.040698 8.865439 2.146876 7.025994 47 H 10.744847 5.071702 13.204327 3.408799 10.789352 48 H 9.427081 5.900527 11.158073 3.409678 8.775967 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141431 8.077002 7.520686 8.393763 33 H 5.727775 4.960283 6.829757 6.198001 7.037640 34 H 7.077655 6.511651 8.297138 7.818515 8.630028 35 H 6.236089 4.686394 7.176637 5.873428 7.026255 36 H 7.691757 6.364639 8.751135 7.605345 8.718681 37 H 6.518110 5.549339 7.615835 6.801274 7.744482 38 H 6.947434 5.280465 7.802323 6.356136 7.549520 39 H 8.816789 7.033952 9.704062 8.110287 9.394674 40 H 11.152618 10.246977 12.390331 11.578505 12.591282 41 H 11.227042 9.502884 12.162332 10.583585 11.874604 42 H 9.177510 8.521199 10.292837 9.710323 10.540695 43 H 2.921151 4.322643 4.257229 5.323286 5.301070 44 H 9.614937 8.149983 10.323774 8.968898 10.031460 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355002 3.255475 0.000000 34 H 9.991123 2.608150 1.779345 0.000000 35 H 8.268167 3.059467 4.258619 4.745711 0.000000 36 H 9.998101 2.498179 4.714952 4.529434 1.776222 37 H 9.053864 2.475427 4.853187 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313186 4.529720 4.582422 3.541083 40 H 13.949176 4.494021 6.149578 4.651186 6.446158 41 H 13.019937 5.800374 6.602955 6.118749 5.556928 42 H 11.811281 4.913816 3.583906 2.548084 6.842504 43 H 6.635638 5.145360 4.667419 5.392694 5.923646 44 H 11.008174 6.969266 4.765358 5.189587 7.119085 45 H 4.581514 6.841623 5.918603 7.088682 6.704761 46 H 4.597874 5.574039 4.486498 6.014013 3.823016 47 H 2.675311 8.954790 7.711391 9.131688 8.198072 48 H 2.675982 8.049680 6.697060 8.348069 6.086819 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160639 4.704101 2.417850 0.000000 40 H 4.942997 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774295 2.499650 4.300041 42 H 6.419903 7.186384 4.509241 5.359044 4.690383 43 H 6.815658 5.592484 6.666622 8.346200 9.352683 44 H 7.264374 8.337993 3.665572 4.669477 7.148536 45 H 8.005254 6.735954 7.466511 9.319494 11.188415 46 H 5.530245 4.930957 4.381865 6.019712 9.493507 47 H 9.738500 8.532573 8.828266 10.760033 13.291502 48 H 7.848820 7.210259 6.450163 8.087604 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814441 4.166837 9.292439 0.000000 45 H 11.663850 9.210705 2.258234 10.080996 0.000000 46 H 8.486103 7.980002 4.793832 7.413013 4.297529 47 H 13.212369 11.098850 4.705961 11.244867 2.453101 48 H 10.529122 10.123555 6.345221 8.946825 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684636336 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3312 2933. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0073 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 0.000000506 -0.000002830 -0.000002008 2 9 0.000000387 -0.000002051 -0.000000434 3 9 -0.000000172 0.000001383 0.000000308 4 8 -0.000000228 0.000001301 0.000000539 5 7 0.000000172 -0.000000998 0.000002793 6 7 0.000000132 -0.000000172 -0.000001320 7 7 -0.000000144 0.000000476 0.000003364 8 7 0.000000089 -0.000000941 0.000004908 9 7 -0.000000303 0.000002081 -0.000000601 10 6 0.000000064 0.000000097 0.000000168 11 6 0.000000096 -0.000000329 -0.000001443 12 6 0.000000203 -0.000001232 0.000001298 13 6 -0.000000004 0.000000459 0.000000166 14 6 -0.000000095 0.000000945 -0.000002564 15 6 0.000000214 -0.000001062 -0.000001471 16 6 -0.000000035 -0.000000714 0.000000077 17 6 -0.000000433 0.000001850 0.000000389 18 6 0.000000219 -0.000001147 -0.000001565 19 6 0.000000111 -0.000000354 -0.000000083 20 6 -0.000000476 0.000002164 0.000000607 21 6 0.000000088 -0.000001461 0.000003721 22 6 0.000000569 -0.000002595 -0.000001865 23 6 -0.000000215 0.000001092 0.000000162 24 6 0.000000162 -0.000000459 -0.000001295 25 6 -0.000000220 0.000000294 0.000004915 26 6 0.000000215 -0.000001295 -0.000001580 27 6 -0.000000182 0.000001008 -0.000000879 28 6 0.000000119 -0.000000675 -0.000001266 29 6 -0.000000362 0.000001652 -0.000000706 30 6 -0.000000074 0.000000885 -0.000001012 31 6 -0.000000307 0.000001481 -0.000000717 32 1 0.000000248 -0.000001181 -0.000001822 33 1 0.000000221 -0.000001331 0.000001308 34 1 0.000000368 -0.000002242 0.000000945 35 1 -0.000000280 0.000001867 -0.000002218 36 1 -0.000000209 0.000001443 -0.000002520 37 1 -0.000000042 0.000000655 -0.000003682 38 1 -0.000000340 0.000001437 0.000001714 39 1 -0.000000475 0.000002708 0.000000741 40 1 0.000000232 -0.000001233 -0.000000321 41 1 -0.000000608 0.000003298 0.000000812 42 1 0.000000410 -0.000002674 0.000003377 43 1 0.000000686 -0.000003494 -0.000002034 44 1 -0.000000334 0.000001124 0.000005656 45 1 0.000000494 -0.000002410 -0.000001972 46 1 -0.000000258 0.000001633 -0.000000658 47 1 0.000000293 -0.000001266 -0.000001589 48 1 -0.000000505 0.000002814 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000032 Search for a local minimum. Step number 232 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 232 DE= -3.64D-12 DEPred=-1.64D-12 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.06828096D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630632D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004843 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 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1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 0.00000 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2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 -0.00000 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D85 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 -0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00132 -0.00000 0.00000 -0.00001 -0.00001 0.00131 D89 -3.05955 -0.00000 0.00000 -0.00009 -0.00009 -3.05964 D90 0.08260 -0.00000 0.00000 -0.00009 -0.00009 0.08251 D91 0.08558 -0.00000 0.00000 -0.00009 -0.00009 0.08548 D92 -3.05546 -0.00000 0.00000 -0.00009 -0.00009 -3.05555 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 -0.00000 -0.00000 -3.13732 D102 0.01056 0.00000 0.00000 -0.00001 -0.00001 0.01055 D103 0.00373 0.00000 0.00000 -0.00000 -0.00000 0.00372 D104 -3.13158 -0.00000 0.00000 -0.00001 -0.00001 -3.13160 D105 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00296 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 0.00000 0.00000 0.00001 0.00001 3.13348 D112 -0.00513 0.00000 0.00000 0.00001 0.00001 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13797 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.088162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749362 -1.717576 2.571016 2 9 0 -3.569018 -1.119704 1.742115 3 9 0 -7.011753 -1.113222 -1.426499 4 8 0 -0.871378 0.273068 -1.265557 5 7 0 -2.120321 2.042574 0.712827 6 7 0 1.547395 -1.021882 0.237507 7 7 0 -1.811947 2.737051 -0.404589 8 7 0 -3.472999 3.764847 0.721336 9 7 0 8.646051 0.961570 -1.665536 10 6 0 -1.558780 -0.215591 -0.141360 11 6 0 -0.888446 -1.567472 0.262981 12 6 0 -1.430068 0.804252 1.015050 13 6 0 -3.037045 -0.461436 -0.474264 14 6 0 -0.806244 -2.524836 -0.929142 15 6 0 0.476067 -1.387626 0.873731 16 6 0 -3.968786 -0.897416 0.469185 17 6 0 -3.518177 -0.259363 -1.770196 18 6 0 2.649621 -0.972648 1.061981 19 6 0 -5.304880 -1.123482 0.181527 20 6 0 -4.850665 -0.472833 -2.110414 21 6 0 -3.111897 2.667139 1.367526 22 6 0 2.402364 -1.318587 2.368214 23 6 0 -5.723349 -0.901779 -1.122327 24 6 0 3.944633 -0.566128 0.496866 25 6 0 -2.653385 3.757820 -0.355638 26 6 0 5.123504 -0.588382 1.258165 27 6 0 4.012552 -0.142408 -0.838937 28 6 0 6.332646 -0.196500 0.708017 29 6 0 5.216856 0.251196 -1.400607 30 6 0 6.386792 0.227277 -0.628470 31 6 0 7.632063 0.631932 -1.200405 32 1 0 -1.531294 -2.011230 1.029323 33 1 0 -0.370843 1.027296 1.166610 34 1 0 -1.849746 0.411537 1.941048 35 1 0 -0.150372 -2.115429 -1.698778 36 1 0 -1.797042 -2.688985 -1.360433 37 1 0 -0.407158 -3.490122 -0.606809 38 1 0 -1.063174 1.229316 -1.327842 39 1 0 -2.812922 0.067734 -2.525795 40 1 0 -5.990691 -1.460187 0.949705 41 1 0 -5.210863 -0.312596 -3.120338 42 1 0 -3.526555 2.297220 2.294948 43 1 0 3.085491 -1.357031 3.204644 44 1 0 -2.666583 4.519261 -1.123459 45 1 0 5.103868 -0.920014 2.291007 46 1 0 3.102775 -0.125726 -1.428334 47 1 0 7.237893 -0.218581 1.305298 48 1 0 5.258043 0.578501 -2.434121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437672 0.000000 3 F 8.751016 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.081996 3.627418 6.201764 2.933431 0.000000 6 N 2.562442 5.333956 8.719878 3.128348 4.803016 7 N 5.937865 4.750810 6.550335 2.774374 1.351300 8 N 7.162863 4.990996 6.397776 4.786303 2.189985 9 N 9.353283 12.851136 15.796479 9.550679 11.078806 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834074 3.094155 6.368326 2.392552 3.840873 12 C 3.678392 2.967378 6.386946 2.407376 1.449562 13 C 5.018814 2.372477 4.138826 2.419867 2.918842 14 C 3.914421 4.091812 6.383444 2.818809 5.028329 15 C 1.750525 4.145912 7.837972 3.024907 4.305043 16 C 5.229845 1.352618 3.591635 3.738088 3.481339 17 C 6.259745 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257450 9.977697 4.400758 5.653832 19 C 6.535782 2.334237 2.345053 4.868300 4.521903 20 C 7.404424 4.111331 2.355448 4.135805 4.663984 21 C 5.965186 3.832682 6.107911 4.205310 1.342362 22 C 1.712523 6.007408 10.152223 5.143446 5.873022 23 C 7.496820 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636232 11.137372 5.196570 6.605727 25 C 7.079827 5.387874 6.623380 4.018333 2.089938 26 C 4.704442 8.722181 12.439749 6.561240 7.726081 27 C 4.975675 8.068280 11.082555 4.920101 6.692851 28 C 6.079267 9.998230 13.545092 7.484212 8.744490 29 C 6.293517 9.431205 12.304519 6.089770 7.842818 30 C 6.767553 10.322411 13.489062 7.286220 8.801440 31 C 8.192398 11.712850 14.749171 8.511259 10.037896 32 H 2.768473 2.335639 6.072307 3.304540 4.108583 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951601 6.939533 2.532281 5.194760 36 H 4.783733 3.902351 5.447991 3.104773 5.175961 37 H 3.818119 4.597138 7.066981 3.848512 5.940294 38 H 5.212538 4.606711 6.393967 0.977280 2.437884 39 H 6.469521 4.494079 4.498143 2.323781 3.855952 40 H 6.937090 2.570670 2.609463 5.841141 5.225439 41 H 8.360011 5.195241 2.598711 4.755455 5.458153 42 H 5.871820 3.461617 6.134076 4.881020 2.132005 43 H 2.447238 6.817462 11.111312 6.188435 6.698279 44 H 8.013486 6.389352 7.120197 4.612278 3.131186 45 H 4.435790 8.692531 12.674599 7.055222 7.965958 46 H 4.905848 7.453359 10.162620 3.997427 6.047051 47 H 6.778648 10.853209 14.536696 8.521226 9.645725 48 H 7.116991 9.911702 12.426790 6.247289 8.153958 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953504 2.254588 0.000000 9 N 7.612265 10.682324 12.665974 0.000000 10 C 3.231404 2.975143 4.500262 10.384961 0.000000 11 C 2.496325 4.452799 5.943368 10.050963 1.562185 12 C 3.578355 2.428357 3.609010 10.427774 1.547233 13 C 4.673094 3.425791 4.413727 11.829573 1.535099 14 C 3.026476 5.382755 7.028212 10.101643 2.553336 15 C 1.298573 4.886929 6.493560 8.872161 2.558258 16 C 5.522447 4.315644 4.695325 12.928533 2.577940 17 C 5.502030 3.708720 4.733291 12.225796 2.548384 18 C 1.377346 5.984838 7.748960 6.865692 4.442050 19 C 6.853257 5.239068 5.248137 14.226298 3.868046 20 C 6.837351 4.737828 5.279650 13.580014 3.844458 21 C 6.049366 2.198897 1.323978 12.262047 3.605418 22 C 2.314933 6.472793 7.941876 7.775210 4.817181 23 C 7.397790 5.390297 5.499143 14.499890 4.333219 24 C 2.453921 6.697897 8.592380 5.395663 5.551375 25 C 6.390925 1.323776 1.353399 11.713758 4.126992 26 C 3.744091 7.869163 9.650837 4.833086 6.837439 27 C 2.830054 6.511892 8.586884 4.834392 5.615311 28 C 4.878653 8.728001 10.575590 3.510944 7.937028 29 C 4.215340 7.521675 9.610513 3.512008 6.907448 30 C 5.072482 8.577202 10.561811 2.592093 7.972799 31 C 6.467293 9.708459 11.697464 1.163263 9.290397 32 H 3.329281 4.968002 6.101487 10.939752 2.143730 33 H 2.956687 2.732893 4.161228 9.451442 2.160266 34 H 4.061688 3.303250 3.920119 11.111784 2.194168 35 H 2.797759 5.289832 7.174570 9.319125 2.831704 36 H 4.064222 5.509604 6.985309 11.066970 2.767777 37 H 3.259656 6.386862 7.987360 10.143918 3.502204 38 H 3.785932 1.919979 4.054048 9.718785 1.934198 39 H 5.275934 3.553410 4.964696 11.525930 2.708999 40 H 7.584331 6.075593 5.804473 15.064482 4.730885 41 H 7.579727 5.313029 5.865507 13.991212 4.713961 42 H 6.402692 3.228132 2.152452 12.870188 4.015215 43 H 3.358863 7.333005 8.684137 7.746896 5.836770 44 H 7.093244 2.103200 2.150051 11.871256 4.960904 45 H 4.108009 8.274591 9.898203 5.633973 7.127658 46 H 2.448945 5.779103 7.937156 5.653882 4.836784 47 H 5.845275 9.672594 11.442549 3.493067 8.914836 48 H 4.844350 7.665709 9.815335 3.495149 7.235773 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908204 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821713 4.490065 17 C 3.572177 3.639928 1.397055 3.632399 4.921110 18 C 3.675613 4.450106 5.912660 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840981 5.828230 20 C 4.746622 4.806242 2.442609 4.686519 6.173820 21 C 4.908735 2.534391 3.631222 6.127587 5.436768 22 C 3.914509 4.585306 6.196899 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181656 6.530931 24 C 4.941259 5.570805 7.049672 5.332998 3.584387 25 C 5.644150 3.478341 4.238324 6.573629 6.146579 26 C 6.171916 6.704315 8.343379 6.610301 4.731305 27 C 5.221572 5.827139 7.066228 5.376328 4.121956 28 C 7.363544 7.832975 9.447702 7.685388 5.978775 29 C 6.584055 7.093861 8.336236 6.648787 5.507579 30 C 7.546184 8.008580 9.450227 7.707418 6.308817 31 C 8.920647 9.330603 10.749539 9.013534 7.719387 32 H 1.094283 2.817338 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767035 1.089875 2.829398 4.236647 3.128189 35 H 2.166450 4.186528 3.545138 1.090927 2.745892 36 H 2.172283 4.240318 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718929 38 H 3.222308 2.409239 2.735582 3.783997 3.750276 39 H 3.762284 3.871993 2.130501 3.646571 4.948970 40 H 5.149370 5.092272 3.427713 5.616230 6.467612 41 H 5.630706 5.713422 3.427732 5.394072 7.032031 42 H 5.101407 2.874430 3.939332 6.406799 5.623071 43 H 4.948721 5.464040 7.198742 5.796340 3.499026 44 H 6.490940 4.461332 5.036471 7.288204 6.982573 45 H 6.359239 6.877025 8.609964 6.919121 4.862496 46 H 4.568263 5.232748 6.222567 4.613605 3.713689 47 H 8.303211 8.732925 10.430732 8.661390 6.875697 48 H 7.046905 7.528517 8.586675 6.976477 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645327 6.824349 0.000000 19 C 1.385280 2.783565 8.004501 0.000000 20 C 2.759042 1.391705 8.158934 2.425418 0.000000 21 C 3.774563 4.309846 6.821767 4.537022 4.997880 22 C 6.661475 7.300768 1.373701 8.013817 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805589 1.470261 9.271654 9.174088 25 C 4.907324 4.345871 7.246299 5.580867 5.079932 26 C 9.131688 9.162854 2.511224 10.497460 10.528283 27 C 8.122991 7.588993 2.482009 9.424351 8.960048 28 C 10.328011 10.157963 3.780525 11.686252 11.536306 29 C 9.444122 8.757743 3.762024 10.728458 10.118450 30 C 10.474147 9.982423 4.273627 11.797280 11.356353 31 C 11.819735 11.200310 5.702438 13.128431 12.564519 32 H 2.737828 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624076 5.471832 5.749616 34 H 2.893106 4.123967 4.788845 4.170149 5.118786 35 H 4.556743 3.846063 4.094838 5.575703 4.996031 36 H 3.357633 3.005542 5.346654 4.139247 3.846871 37 H 4.534874 4.633543 4.297259 5.496375 5.577600 38 H 4.024286 2.904976 4.934039 5.079953 4.225497 39 H 3.352230 1.084116 6.617697 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706032 4.802248 7.096295 4.396611 5.369700 43 H 7.580026 8.340404 2.220076 8.921440 9.592404 44 H 5.794189 4.896808 7.949795 6.364287 5.537626 45 H 9.253788 9.553507 2.745287 10.622303 10.893356 46 H 7.362273 6.631119 2.669137 8.618343 7.990177 47 H 11.258311 11.187197 4.656185 12.625484 12.564433 48 H 9.784778 8.841089 4.629541 11.014249 10.168386 21 22 23 24 25 21 C 0.000000 22 C 6.877097 0.000000 23 C 5.075059 8.853520 0.000000 24 C 7.810678 2.539042 9.808381 0.000000 25 C 2.090242 7.664847 5.632438 7.934553 0.000000 26 C 8.856196 3.028203 11.109419 1.403498 9.053940 27 C 7.969932 3.776496 9.769582 1.403040 7.738222 28 C 9.891146 4.411627 12.214524 2.425657 9.875057 29 C 9.103157 4.958790 11.004312 2.426309 8.679232 30 C 10.008098 5.219720 12.172682 2.803571 9.708963 31 C 11.232499 6.624902 13.443415 4.232401 10.783101 32 H 4.949730 4.212606 4.840848 5.688375 6.038141 33 H 3.200442 3.825925 6.132690 4.648752 3.870787 34 H 2.647583 4.610449 5.110173 6.051142 4.137416 35 H 6.406700 4.867426 5.732654 4.897984 6.524121 36 H 6.152940 5.780641 4.320497 6.397102 6.580595 37 H 7.008957 4.632466 5.935248 5.357791 7.592186 38 H 3.678262 5.671207 5.128454 5.624172 3.141223 39 H 4.690868 7.285082 3.373465 7.429860 4.283896 40 H 5.049440 8.513260 2.162546 9.985743 6.330018 41 H 5.781470 9.439145 2.145188 9.847414 5.545497 42 H 1.081154 6.944891 5.170809 8.200641 3.149823 43 H 7.614235 1.080627 9.824744 2.948850 8.471836 44 H 3.135867 8.483306 6.223463 8.496753 1.081442 45 H 9.012174 2.731839 11.352525 2.165179 9.437258 46 H 7.364719 4.040702 8.865460 2.146876 7.026093 47 H 10.744739 5.071701 13.204315 3.408799 10.789248 48 H 9.427132 5.900531 11.158091 3.409678 8.776039 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809053 6.141427 8.077006 7.520682 8.393764 33 H 5.727709 4.960301 6.829696 6.198009 7.037611 34 H 7.077598 6.511660 8.297084 7.818519 8.630002 35 H 6.236116 4.686371 7.176661 5.873410 7.026260 36 H 7.691784 6.364621 8.751159 7.605330 8.718686 37 H 6.518163 5.549316 7.615883 6.801258 7.744500 38 H 6.947405 5.280497 7.802295 6.356161 7.549516 39 H 8.816786 7.033972 9.704060 8.110305 9.394681 40 H 11.152602 10.246983 12.390317 11.578510 12.591277 41 H 11.227043 9.502902 12.162334 10.583603 11.874614 42 H 9.177425 8.521218 10.292756 9.710333 10.540658 43 H 2.921148 4.322650 4.257229 5.323293 5.301074 44 H 9.614864 8.150029 10.323702 8.968935 10.031437 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147597 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354974 3.255478 0.000000 34 H 9.991097 2.608152 1.779345 0.000000 35 H 8.268172 3.059467 4.258612 4.745710 0.000000 36 H 9.998106 2.498181 4.714948 4.529437 1.776222 37 H 9.053881 2.475425 4.853184 4.878071 1.774293 38 H 8.716665 4.034415 2.596617 3.460217 3.486850 39 H 10.543847 4.313181 4.529720 4.582423 3.541093 40 H 13.949171 4.494019 6.149578 4.651186 6.446172 41 H 13.019948 5.800369 6.602956 6.118750 5.556943 42 H 11.811242 4.913819 3.583904 2.548084 6.842509 43 H 6.635643 5.145357 4.667424 5.392687 5.923641 44 H 11.008150 6.969266 4.765360 5.189588 7.119089 45 H 4.581513 6.841635 5.918509 7.088600 6.704807 46 H 4.597874 5.574030 4.486560 6.014055 3.822960 47 H 2.675311 8.954798 7.711311 9.131617 8.198107 48 H 2.675983 8.049674 6.697091 8.348092 6.086783 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986567 4.819061 0.000000 39 H 3.160631 4.704100 2.417847 0.000000 40 H 4.943013 6.141597 6.058141 4.950946 0.000000 41 H 4.516489 6.284114 4.774292 2.499650 4.300041 42 H 6.419912 7.186387 4.509243 5.359052 4.690389 43 H 6.815655 5.592481 6.666636 8.346207 9.352671 44 H 7.264370 8.337994 3.665573 4.669480 7.148531 45 H 8.005300 6.736037 7.466464 9.319485 11.188392 46 H 5.530200 4.930892 4.381937 6.019745 9.493523 47 H 9.738535 8.532640 8.828224 10.760025 13.291481 48 H 7.848789 7.210219 6.450209 8.087630 11.922271 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.484547 7.609221 0.000000 44 H 5.814441 4.166836 9.292451 0.000000 45 H 11.663845 9.210581 2.258222 10.080883 0.000000 46 H 8.486129 7.980070 4.793840 7.413120 4.297530 47 H 13.212366 11.098739 4.705957 11.244761 2.453099 48 H 10.529147 10.123598 6.345229 8.946906 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686981795 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3115 382. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 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 0.000000695 -0.000002960 -0.000001848 2 9 0.000000399 -0.000002049 -0.000000379 3 9 -0.000000368 0.000001365 0.000000228 4 8 -0.000000342 0.000001461 0.000000636 5 7 -0.000000075 -0.000000688 0.000002822 6 7 0.000000018 -0.000000467 -0.000001352 7 7 -0.000000083 0.000000293 0.000003583 8 7 0.000000092 -0.000000923 0.000005101 9 7 -0.000000437 0.000002011 -0.000000538 10 6 -0.000000108 0.000000067 0.000000163 11 6 0.000000120 -0.000000370 -0.000001506 12 6 0.000000182 -0.000001181 0.000001224 13 6 -0.000000148 0.000000374 0.000000362 14 6 -0.000000169 0.000001086 -0.000002457 15 6 0.000000166 -0.000000737 -0.000001699 16 6 0.000000354 -0.000000560 -0.000000388 17 6 -0.000000275 0.000001851 0.000000634 18 6 0.000000360 -0.000001045 -0.000001419 19 6 -0.000000097 -0.000000372 -0.000000187 20 6 -0.000000321 0.000002214 0.000000480 21 6 0.000000270 -0.000001732 0.000003616 22 6 0.000000428 -0.000002538 -0.000001875 23 6 -0.000000141 0.000001011 0.000000484 24 6 0.000000009 -0.000000508 -0.000001390 25 6 -0.000000162 0.000000232 0.000004660 26 6 0.000000280 -0.000001275 -0.000001618 27 6 -0.000000160 0.000000986 -0.000000734 28 6 0.000000209 -0.000000596 -0.000001598 29 6 -0.000000230 0.000001711 -0.000000655 30 6 -0.000000217 0.000000764 -0.000000770 31 6 -0.000000090 0.000001594 -0.000000829 32 1 0.000000264 -0.000001274 -0.000001823 33 1 0.000000188 -0.000001298 0.000001319 34 1 0.000000386 -0.000002201 0.000000916 35 1 -0.000000289 0.000001837 -0.000002218 36 1 -0.000000206 0.000001418 -0.000002537 37 1 0.000000005 0.000000603 -0.000003708 38 1 -0.000000214 0.000001418 0.000001617 39 1 -0.000000553 0.000002693 0.000000729 40 1 0.000000260 -0.000001233 -0.000000302 41 1 -0.000000621 0.000003298 0.000000794 42 1 0.000000396 -0.000002677 0.000003342 43 1 0.000000675 -0.000003501 -0.000002020 44 1 -0.000000355 0.000001171 0.000005645 45 1 0.000000477 -0.000002460 -0.000001911 46 1 -0.000000318 0.000001662 -0.000000686 47 1 0.000000245 -0.000001297 -0.000001619 48 1 -0.000000498 0.000002821 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005645 RMS 0.000001538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000052 Search for a local minimum. Step number 233 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 233 DE= -1.41D-11 DEPred=-1.09D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.32869474D-12. 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=T Rises=F RFO-DIIS coefs: 0.34228 0.65772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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-3.13993 D97 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 0.00000 -0.00236 D99 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 0.00000 3.13797 D101 -3.13732 -0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01055 0.00000 0.00001 0.00000 0.00001 0.01056 D103 0.00372 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13160 0.00000 0.00001 -0.00000 0.00001 -3.13159 D105 3.13809 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00296 -0.00000 -0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 -0.00000 0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D110 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D111 3.13348 -0.00000 -0.00001 0.00000 -0.00001 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13797 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.254008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717552 2.571029 2 9 0 -3.569020 -1.119700 1.742117 3 9 0 -7.011748 -1.113238 -1.426506 4 8 0 -0.871376 0.273067 -1.265553 5 7 0 -2.120329 2.042579 0.712820 6 7 0 1.547397 -1.021881 0.237513 7 7 0 -1.811951 2.737052 -0.404597 8 7 0 -3.473010 3.764848 0.721317 9 7 0 8.646053 0.961561 -1.665542 10 6 0 -1.558781 -0.215589 -0.141356 11 6 0 -0.888444 -1.567467 0.262992 12 6 0 -1.430074 0.804259 1.015050 13 6 0 -3.037044 -0.461439 -0.474263 14 6 0 -0.806242 -2.524836 -0.929127 15 6 0 0.476069 -1.387616 0.873740 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518174 -0.259371 -1.770197 18 6 0 2.649623 -0.972642 1.061985 19 6 0 -5.304879 -1.123489 0.181525 20 6 0 -4.850660 -0.472846 -2.110418 21 6 0 -3.111910 2.667143 1.367512 22 6 0 2.402366 -1.318567 2.368222 23 6 0 -5.723345 -0.901791 -1.122331 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653392 3.757818 -0.355654 26 6 0 5.123518 -0.588442 1.258146 27 6 0 4.012543 -0.142352 -0.838919 28 6 0 6.332659 -0.196562 0.707996 29 6 0 5.216846 0.251251 -1.400591 30 6 0 6.386794 0.227272 -0.628472 31 6 0 7.632065 0.631925 -1.200409 32 1 0 -1.531292 -2.011223 1.029336 33 1 0 -0.370851 1.027306 1.166613 34 1 0 -1.849755 0.411547 1.941049 35 1 0 -0.150372 -2.115431 -1.698765 36 1 0 -1.797039 -2.688992 -1.360415 37 1 0 -0.407151 -3.490120 -0.606789 38 1 0 -1.063172 1.229316 -1.327841 39 1 0 -2.812918 0.067726 -2.525795 40 1 0 -5.990691 -1.460193 0.949702 41 1 0 -5.210855 -0.312613 -3.120343 42 1 0 -3.526571 2.297226 2.294934 43 1 0 3.085493 -1.356999 3.204653 44 1 0 -2.666589 4.519257 -1.123478 45 1 0 5.103891 -0.920126 2.290971 46 1 0 3.102757 -0.125624 -1.428301 47 1 0 7.237916 -0.218692 1.305261 48 1 0 5.258024 0.578600 -2.434090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333960 8.719878 3.128348 4.803024 7 N 5.937860 4.750811 6.550338 2.774373 1.351300 8 N 7.162862 4.990998 6.397776 4.786302 2.189984 9 N 9.353282 12.851141 15.796477 9.550680 11.078817 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914423 4.091809 6.383440 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257454 9.977698 4.400757 5.653840 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965186 3.832684 6.107910 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143443 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636237 11.137371 5.196570 6.605738 25 C 7.079824 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722195 12.439753 6.561251 7.726122 27 C 4.975674 8.068275 11.082548 4.920087 6.692827 28 C 6.079267 9.998242 13.545095 7.484222 8.744529 29 C 6.293516 9.431202 12.304512 6.089759 7.842799 30 C 6.767552 10.322415 13.489060 7.286220 8.801451 31 C 8.192397 11.712855 14.749169 8.511260 10.037907 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349139 3.355398 2.059616 35 H 4.381664 4.951597 6.939524 2.532281 5.194759 36 H 4.783735 3.902345 5.447986 3.104778 5.175962 37 H 3.818122 4.597137 7.066980 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461617 6.134073 4.881018 2.132005 43 H 2.447238 6.817468 11.111315 6.188430 6.698278 44 H 8.013482 6.389354 7.120199 4.612277 3.131186 45 H 4.435788 8.692552 12.674606 7.055238 7.966023 46 H 4.905847 7.453345 10.162608 3.997396 6.046993 47 H 6.778647 10.853227 14.536702 8.521240 9.645781 48 H 7.116990 9.911693 12.426780 6.247270 8.153918 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612265 10.682331 12.665987 0.000000 10 C 3.231407 2.975143 4.500262 10.384964 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427783 1.547233 13 C 4.673095 3.425791 4.413726 11.829574 1.535099 14 C 3.026473 5.382755 7.028211 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928536 2.577940 17 C 5.502029 3.708720 4.733288 12.225794 2.548384 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226299 3.868046 20 C 6.837350 4.737829 5.279649 13.580012 3.844457 21 C 6.049374 2.198898 1.323978 12.262060 3.605418 22 C 2.314933 6.472792 7.941880 7.775209 4.817181 23 C 7.397789 5.390299 5.499142 14.499889 4.333219 24 C 2.453921 6.697904 8.592392 5.395663 5.551378 25 C 6.390931 1.323776 1.353399 11.713767 4.126992 26 C 3.744089 7.869203 9.650887 4.833086 6.837452 27 C 2.830057 6.511861 8.586854 4.834392 5.615301 28 C 4.878652 8.728037 10.575638 3.510944 7.937039 29 C 4.215342 7.521649 9.610487 3.512008 6.907440 30 C 5.072482 8.577210 10.561823 2.592093 7.972802 31 C 6.467294 9.708466 11.697476 1.163263 9.290400 32 H 3.329280 4.968003 6.101487 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451454 2.160266 34 H 4.061698 3.303249 3.920119 11.111796 2.194169 35 H 2.797757 5.289831 7.174567 9.319125 2.831703 36 H 4.064220 5.509606 6.985309 11.066970 2.767778 37 H 3.259648 6.386862 7.987360 10.143911 3.502204 38 H 3.785933 1.919978 4.054046 9.718786 1.934198 39 H 5.275932 3.553409 4.964692 11.525927 2.708999 40 H 7.584332 6.075595 5.804474 15.064484 4.730885 41 H 7.579725 5.313029 5.865504 13.991207 4.713961 42 H 6.402702 3.228132 2.152452 12.870204 4.015214 43 H 3.358863 7.333000 8.684137 7.746893 5.836769 44 H 7.093248 2.103200 2.150051 11.871264 4.960903 45 H 4.108004 8.274654 9.898284 5.633974 7.127677 46 H 2.448951 5.779034 7.937087 5.653883 4.836761 47 H 5.845273 9.672649 11.442619 3.493067 8.914853 48 H 4.844353 7.665658 9.815281 3.495149 7.235759 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450113 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704348 8.343389 6.610282 4.731303 27 C 5.221574 5.827122 7.066220 5.376342 4.121958 28 C 7.363542 7.833004 9.447710 7.685372 5.978774 29 C 6.584057 7.093849 8.336228 6.648799 5.507580 30 C 7.546184 8.008589 9.450228 7.707415 6.308817 31 C 8.920648 9.330613 10.749540 9.013532 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783998 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149369 5.092272 3.427713 5.616225 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874431 3.939330 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359232 6.877076 8.609978 6.919089 4.862492 46 H 4.568268 5.232706 6.222549 4.613639 3.713692 47 H 8.303208 8.732967 10.430745 8.661366 6.875695 48 H 7.046909 7.528490 8.586662 6.976500 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309844 6.821777 4.537022 4.997877 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920401 7.805588 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246304 5.580869 5.079931 26 C 9.131698 9.162859 2.511223 10.497468 10.528286 27 C 8.122984 7.588983 2.482009 9.424345 8.960039 28 C 10.328020 10.157967 3.780524 11.686259 11.536309 29 C 9.444117 8.757735 3.762024 10.728452 10.118441 30 C 10.474149 9.982421 4.273626 11.797281 11.356350 31 C 11.819737 11.200308 5.702437 13.128433 12.564516 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749615 34 H 2.893106 4.123966 4.788855 4.170149 5.118785 35 H 4.556737 3.846057 4.094837 5.575696 4.996024 36 H 3.357627 3.005542 5.346652 4.139241 3.846870 37 H 4.534872 4.633542 4.297252 5.496373 5.577599 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352230 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802244 7.096307 4.396609 5.369696 43 H 7.580029 8.340403 2.220076 8.921444 9.592404 44 H 5.794191 4.896807 7.949799 6.364289 5.537626 45 H 9.253803 9.553517 2.745285 10.622316 10.893363 46 H 7.362258 6.631101 2.669138 8.618330 7.990162 47 H 11.258324 11.187206 4.656185 12.625496 12.564439 48 H 9.784767 8.841075 4.629541 11.014239 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810691 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934562 0.000000 26 C 8.856245 3.028204 11.109424 1.403498 9.053986 27 C 7.969908 3.776494 9.769575 1.403040 7.738189 28 C 9.891191 4.411627 12.214528 2.425657 9.875100 29 C 9.103137 4.958788 11.004305 2.426308 8.679203 30 C 10.008111 5.219718 12.172681 2.803571 9.708973 31 C 11.232512 6.624900 13.443414 4.232401 10.783110 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648765 3.870787 34 H 2.647583 4.610456 5.110172 6.051154 4.137416 35 H 6.406698 4.867428 5.732646 4.897982 6.524118 36 H 6.152939 5.780641 4.320492 6.397099 6.580596 37 H 7.008956 4.632464 5.935246 5.357782 7.592185 38 H 3.678261 5.671203 5.128457 5.624172 3.141222 39 H 4.690864 7.285081 3.373465 7.429857 4.283893 40 H 5.049440 8.513264 2.162546 9.985746 6.330020 41 H 5.781467 9.439144 2.145188 9.847410 5.545496 42 H 1.081154 6.944899 5.170806 8.200656 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483305 6.223466 8.496760 1.081442 45 H 9.012250 2.731841 11.352533 2.165179 9.437332 46 H 7.364659 4.040699 8.865446 2.146876 7.026020 47 H 10.744804 5.071702 13.204323 3.408799 10.789313 48 H 9.427088 5.900528 11.158080 3.409678 8.775981 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727749 4.960282 6.829731 6.197996 7.037623 34 H 7.077632 6.511648 8.297115 7.818510 8.630013 35 H 6.236099 4.686389 7.176646 5.873425 7.026259 36 H 7.691767 6.364635 8.751145 7.605342 8.718684 37 H 6.518130 5.549336 7.615854 6.801273 7.744492 38 H 6.947424 5.280474 7.802313 6.356141 7.549516 39 H 8.816789 7.033960 9.704063 8.110294 9.394678 40 H 11.152610 10.246978 12.390325 11.578506 12.591278 41 H 11.227044 9.502893 12.162335 10.583594 11.874610 42 H 9.177475 8.521198 10.292802 9.710317 10.540674 43 H 2.921150 4.322645 4.257229 5.323289 5.301071 44 H 9.614909 8.149992 10.323745 8.968902 10.031445 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354986 3.255477 0.000000 34 H 9.991108 2.608152 1.779345 0.000000 35 H 8.268171 3.059467 4.258615 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529435 1.776223 37 H 9.053874 2.475426 4.853185 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460216 3.486850 39 H 10.543844 4.313184 4.529720 4.582422 3.541088 40 H 13.949173 4.494020 6.149578 4.651186 6.446165 41 H 13.019943 5.800371 6.602955 6.118749 5.556936 42 H 11.811258 4.913818 3.583905 2.548084 6.842507 43 H 6.635640 5.145359 4.667422 5.392691 5.923644 44 H 11.008158 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918570 7.088652 6.704777 46 H 4.597874 5.574036 4.486511 6.014021 3.823000 47 H 2.675311 8.954793 7.711360 9.131659 8.198085 48 H 2.675983 8.049678 6.697062 8.348070 6.086810 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669478 7.148534 45 H 8.005270 6.735983 7.466496 9.319493 11.188405 46 H 5.530232 4.930940 4.381885 6.019725 9.493512 47 H 9.738513 8.532598 8.828251 10.760032 13.291493 48 H 7.848813 7.210251 6.450174 8.087614 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814441 4.166836 9.292445 0.000000 45 H 11.663849 9.210659 2.258230 10.080957 0.000000 46 H 8.486114 7.980017 4.793834 7.413041 4.297529 47 H 13.212370 11.098805 4.705959 11.244828 2.453100 48 H 10.529133 10.123559 6.345224 8.946841 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686036607 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1636 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2336 1766. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 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 0.000000573 -0.000002852 -0.000001958 2 9 0.000000366 -0.000002045 -0.000000468 3 9 -0.000000302 0.000001364 0.000000263 4 8 -0.000000268 0.000001373 0.000000600 5 7 0.000000068 -0.000000805 0.000002779 6 7 -0.000000007 -0.000000250 -0.000001344 7 7 -0.000000191 0.000000339 0.000003560 8 7 -0.000000010 -0.000000896 0.000005024 9 7 -0.000000389 0.000002043 -0.000000567 10 6 -0.000000058 0.000000099 0.000000165 11 6 0.000000109 -0.000000345 -0.000001452 12 6 0.000000178 -0.000001173 0.000001280 13 6 -0.000000123 0.000000407 0.000000184 14 6 -0.000000122 0.000000990 -0.000002543 15 6 0.000000259 -0.000000970 -0.000001572 16 6 0.000000206 -0.000000633 -0.000000090 17 6 -0.000000315 0.000001842 0.000000573 18 6 0.000000237 -0.000001138 -0.000001512 19 6 0.000000070 -0.000000374 -0.000000050 20 6 -0.000000377 0.000002201 0.000000526 21 6 0.000000265 -0.000001708 0.000003678 22 6 0.000000503 -0.000002597 -0.000001813 23 6 -0.000000196 0.000001070 0.000000249 24 6 0.000000143 -0.000000467 -0.000001307 25 6 -0.000000090 0.000000285 0.000004729 26 6 0.000000288 -0.000001275 -0.000001570 27 6 -0.000000168 0.000001011 -0.000000896 28 6 0.000000131 -0.000000633 -0.000001393 29 6 -0.000000263 0.000001663 -0.000000680 30 6 -0.000000135 0.000000843 -0.000000946 31 6 -0.000000224 0.000001523 -0.000000747 32 1 0.000000269 -0.000001206 -0.000001825 33 1 0.000000205 -0.000001331 0.000001315 34 1 0.000000388 -0.000002221 0.000000920 35 1 -0.000000289 0.000001851 -0.000002214 36 1 -0.000000193 0.000001438 -0.000002518 37 1 -0.000000026 0.000000638 -0.000003693 38 1 -0.000000289 0.000001407 0.000001661 39 1 -0.000000522 0.000002699 0.000000746 40 1 0.000000225 -0.000001240 -0.000000307 41 1 -0.000000625 0.000003297 0.000000800 42 1 0.000000403 -0.000002652 0.000003348 43 1 0.000000685 -0.000003496 -0.000002028 44 1 -0.000000354 0.000001174 0.000005640 45 1 0.000000488 -0.000002422 -0.000001959 46 1 -0.000000291 0.000001638 -0.000000670 47 1 0.000000274 -0.000001275 -0.000001600 48 1 -0.000000505 0.000002810 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 Search for a local minimum. Step number 234 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 234 DE= 1.18D-11 DEPred=-2.25D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.91055046D-13. 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=T Rises=F RFO-DIIS coefs: 0.76105 0.23895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 -0.00000 2.70010 A1 1.56276 0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 0.00000 1.98158 A37 2.10859 0.00000 -0.00000 0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 -0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 -0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 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2.07330 -0.00000 -0.00000 0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 -0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 0.00000 -0.00000 2.09256 A78 2.09104 -0.00000 -0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 0.00000 -0.00000 0.00000 2.09225 A81 2.09157 0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00666 0.00000 -0.00000 0.00000 0.00000 0.00666 D2 3.12056 0.00000 0.00000 -0.00000 0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 0.00000 0.00000 3.13423 D5 -2.80053 0.00000 -0.00000 0.00000 -0.00000 -2.80053 D6 -0.72125 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.108527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717549 2.571028 2 9 0 -3.569022 -1.119704 1.742114 3 9 0 -7.011746 -1.113239 -1.426512 4 8 0 -0.871376 0.273072 -1.265550 5 7 0 -2.120332 2.042578 0.712826 6 7 0 1.547398 -1.021879 0.237512 7 7 0 -1.811954 2.737054 -0.404589 8 7 0 -3.473017 3.764845 0.721325 9 7 0 8.646056 0.961550 -1.665547 10 6 0 -1.558781 -0.215587 -0.141355 11 6 0 -0.888444 -1.567465 0.262991 12 6 0 -1.430076 0.804259 1.015054 13 6 0 -3.037043 -0.461437 -0.474263 14 6 0 -0.806240 -2.524832 -0.929130 15 6 0 0.476069 -1.387614 0.873739 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518172 -0.259367 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123491 0.181521 20 6 0 -4.850658 -0.472843 -2.110420 21 6 0 -3.111915 2.667140 1.367518 22 6 0 2.402366 -1.318564 2.368222 23 6 0 -5.723344 -0.901791 -1.122335 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653397 3.757820 -0.355645 26 6 0 5.123516 -0.588426 1.258150 27 6 0 4.012548 -0.142371 -0.838926 28 6 0 6.332658 -0.196549 0.707999 29 6 0 5.216851 0.251229 -1.400598 30 6 0 6.386796 0.227267 -0.628475 31 6 0 7.632068 0.631917 -1.200413 32 1 0 -1.531291 -2.011223 1.029334 33 1 0 -0.370853 1.027307 1.166618 34 1 0 -1.849757 0.411544 1.941051 35 1 0 -0.150371 -2.115425 -1.698768 36 1 0 -1.797038 -2.688988 -1.360418 37 1 0 -0.407149 -3.490116 -0.606794 38 1 0 -1.063173 1.229321 -1.327836 39 1 0 -2.812916 0.067733 -2.525794 40 1 0 -5.990691 -1.460198 0.949697 41 1 0 -5.210853 -0.312607 -3.120345 42 1 0 -3.526577 2.297220 2.294938 43 1 0 3.085493 -1.356997 3.204653 44 1 0 -2.666593 4.519260 -1.123467 45 1 0 5.103886 -0.920093 2.290981 46 1 0 3.102764 -0.125655 -1.428312 47 1 0 7.237913 -0.218666 1.305268 48 1 0 5.258032 0.578564 -2.434103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081991 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719878 3.128348 4.803026 7 N 5.937857 4.750812 6.550338 2.774373 1.351300 8 N 7.162859 4.990997 6.397774 4.786302 2.189984 9 N 9.353282 12.851144 15.796477 9.550681 11.078827 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914425 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107909 4.205308 1.342362 22 C 1.712523 6.007415 10.152225 5.143442 5.873024 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196570 6.605742 25 C 7.079821 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722195 12.439752 6.561247 7.726118 27 C 4.975675 8.068280 11.082549 4.920092 6.692843 28 C 6.079267 9.998243 13.545095 7.484220 8.744527 29 C 6.293516 9.431207 12.304513 6.089764 7.842815 30 C 6.767552 10.322419 13.489060 7.286221 8.801458 31 C 8.192397 11.712858 14.749169 8.511261 10.037916 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280471 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951595 6.939522 2.532281 5.194759 36 H 4.783736 3.902343 5.447985 3.104779 5.175961 37 H 3.818124 4.597136 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461616 6.134071 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188428 6.698278 44 H 8.013479 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692550 12.674605 7.055233 7.966011 46 H 4.905847 7.453352 10.162610 3.997407 6.047019 47 H 6.778647 10.853227 14.536701 8.521237 9.645774 48 H 7.116990 9.911699 12.426781 6.247278 8.153941 6 7 8 9 10 6 N 0.000000 7 N 5.082039 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612265 10.682341 12.666000 0.000000 10 C 3.231408 2.975143 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427790 1.547233 13 C 4.673095 3.425792 4.413725 11.829576 1.535099 14 C 3.026472 5.382755 7.028210 10.101638 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928538 2.577940 17 C 5.502029 3.708720 4.733287 12.225795 2.548383 18 C 1.377346 5.984843 7.748970 6.865692 4.442053 19 C 6.853258 5.239070 5.248137 14.226301 3.868046 20 C 6.837349 4.737829 5.279647 13.580011 3.844457 21 C 6.049377 2.198897 1.323978 12.262072 3.605417 22 C 2.314933 6.472791 7.941879 7.775209 4.817180 23 C 7.397790 5.390300 5.499141 14.499889 4.333218 24 C 2.453921 6.697908 8.592397 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713778 4.126992 26 C 3.744090 7.869197 9.650882 4.833086 6.837450 27 C 2.830056 6.511878 8.586873 4.834392 5.615307 28 C 4.878652 8.728034 10.575636 3.510944 7.937039 29 C 4.215341 7.521666 9.610508 3.512008 6.907446 30 C 5.072482 8.577217 10.561833 2.592093 7.972804 31 C 6.467294 9.708475 11.697488 1.163263 9.290403 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956702 2.732892 4.161228 9.451462 2.160266 34 H 4.061701 3.303249 3.920119 11.111803 2.194169 35 H 2.797757 5.289831 7.174566 9.319121 2.831703 36 H 4.064220 5.509607 6.985308 11.066967 2.767778 37 H 3.259646 6.386862 7.987359 10.143905 3.502204 38 H 3.785934 1.919979 4.054047 9.718790 1.934198 39 H 5.275931 3.553409 4.964691 11.525927 2.708999 40 H 7.584333 6.075595 5.804473 15.064486 4.730885 41 H 7.579724 5.313029 5.865503 13.991206 4.713961 42 H 6.402705 3.228132 2.152452 12.870216 4.015213 43 H 3.358863 7.332999 8.684137 7.746894 5.836768 44 H 7.093251 2.103200 2.150051 11.871275 4.960903 45 H 4.108005 8.274640 9.898269 5.633974 7.127673 46 H 2.448949 5.779062 7.937116 5.653882 4.836771 47 H 5.845273 9.672641 11.442611 3.493067 8.914850 48 H 4.844353 7.665684 9.815310 3.495149 7.235766 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073314 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171914 6.704345 8.343387 6.610285 4.731304 27 C 5.221574 5.827135 7.066223 5.376335 4.121957 28 C 7.363542 7.833004 9.447709 7.685373 5.978774 29 C 6.584057 7.093861 8.336232 6.648792 5.507579 30 C 7.546183 8.008595 9.450230 7.707413 6.308817 31 C 8.920648 9.330619 10.749542 9.013529 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359234 6.877067 8.609975 6.919096 4.862493 46 H 4.568266 5.232725 6.222555 4.613626 3.713692 47 H 8.303209 8.732963 10.430743 8.661370 6.875695 48 H 7.046908 7.528507 8.586667 6.976490 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309842 6.821780 4.537021 4.997876 22 C 6.661478 7.300767 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271657 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131698 9.162857 2.511223 10.497468 10.528285 27 C 8.122988 7.588985 2.482009 9.424348 8.960041 28 C 10.328020 10.157966 3.780524 11.686259 11.536307 29 C 9.444120 8.757737 3.762024 10.728455 10.118442 30 C 10.474151 9.982421 4.273627 11.797283 11.356350 31 C 11.819739 11.200308 5.702438 13.128434 12.564516 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624089 5.471832 5.749615 34 H 2.893106 4.123966 4.788858 4.170149 5.118785 35 H 4.556736 3.846055 4.094837 5.575694 4.996022 36 H 3.357625 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225499 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802242 7.096310 4.396607 5.369694 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896807 7.949800 6.364289 5.537626 45 H 9.253802 9.553514 2.745286 10.622315 10.893361 46 H 7.362263 6.631106 2.669138 8.618334 7.990165 47 H 11.258323 11.187203 4.656185 12.625495 12.564437 48 H 9.784772 8.841078 4.629541 11.014243 10.168375 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075056 8.853522 0.000000 24 C 7.810696 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632439 7.934566 0.000000 26 C 8.856240 3.028204 11.109423 1.403498 9.053980 27 C 7.969925 3.776494 9.769577 1.403040 7.738208 28 C 9.891190 4.411627 12.214527 2.425657 9.875097 29 C 9.103155 4.958788 11.004307 2.426309 8.679223 30 C 10.008120 5.219719 12.172681 2.803571 9.708981 31 C 11.232523 6.624901 13.443414 4.232401 10.783120 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648769 3.870787 34 H 2.647582 4.610456 5.110172 6.051158 4.137416 35 H 6.406698 4.867428 5.732644 4.897981 6.524118 36 H 6.152938 5.780641 4.320490 6.397098 6.580596 37 H 7.008956 4.632465 5.935246 5.357780 7.592185 38 H 3.678261 5.671201 5.128457 5.624173 3.141222 39 H 4.690863 7.285079 3.373465 7.429857 4.283893 40 H 5.049440 8.513265 2.162547 9.985747 6.330020 41 H 5.781466 9.439143 2.145188 9.847409 5.545496 42 H 1.081154 6.944900 5.170804 8.200662 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483303 6.223466 8.496764 1.081442 45 H 9.012237 2.731841 11.352532 2.165179 9.437316 46 H 7.364686 4.040700 8.865449 2.146876 7.026049 47 H 10.744798 5.071702 13.204321 3.408799 10.789303 48 H 9.427114 5.900529 11.158083 3.409678 8.776010 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393763 33 H 5.727745 4.960298 6.829730 6.198011 7.037631 34 H 7.077630 6.511660 8.297115 7.818522 8.630019 35 H 6.236103 4.686381 7.176649 5.873418 7.026257 36 H 7.691770 6.364629 8.751146 7.605336 8.718682 37 H 6.518134 5.549324 7.615856 6.801262 7.744487 38 H 6.947420 5.280483 7.802310 6.356151 7.549520 39 H 8.816787 7.033962 9.704060 8.110296 9.394678 40 H 11.152611 10.246981 12.390325 11.578509 12.591280 41 H 11.227042 9.502893 12.162333 10.583594 11.874609 42 H 9.177472 8.521215 10.292802 9.710335 10.540683 43 H 2.921150 4.322647 4.257229 5.323290 5.301072 44 H 9.614902 8.150011 10.323741 8.968923 10.031454 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354994 3.255476 0.000000 34 H 9.991115 2.608151 1.779345 0.000000 35 H 8.268168 3.059467 4.258616 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529435 1.776222 37 H 9.053869 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541087 40 H 13.949175 4.494020 6.149578 4.651186 6.446163 41 H 13.019942 5.800372 6.602955 6.118749 5.556933 42 H 11.811269 4.913817 3.583905 2.548084 6.842506 43 H 6.635641 5.145358 4.667421 5.392692 5.923644 44 H 11.008168 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841629 5.918558 7.088644 6.704784 46 H 4.597874 5.574034 4.486535 6.014038 3.822986 47 H 2.675311 8.954794 7.711355 9.131656 8.198089 48 H 2.675983 8.049677 6.697082 8.348086 6.086799 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186385 4.509242 5.359047 4.690386 43 H 6.815657 5.592483 6.666627 8.346203 9.352678 44 H 7.264373 8.337993 3.665573 4.669478 7.148535 45 H 8.005277 6.735994 7.466487 9.319489 11.188405 46 H 5.530221 4.930920 4.381904 6.019729 9.493516 47 H 9.738517 8.532604 8.828246 10.760029 13.291493 48 H 7.848803 7.210234 6.450189 8.087617 11.922265 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663847 9.210647 2.258228 10.080940 0.000000 46 H 8.486115 7.980042 4.793836 7.413072 4.297529 47 H 13.212367 11.098800 4.705959 11.244818 2.453100 48 H 10.529134 10.123584 6.345225 8.946873 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684869152 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1302. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2415 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 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 0.000000546 -0.000002856 -0.000001985 2 9 0.000000375 -0.000002038 -0.000000473 3 9 -0.000000270 0.000001369 0.000000279 4 8 -0.000000269 0.000001369 0.000000580 5 7 0.000000036 -0.000000783 0.000002747 6 7 -0.000000043 -0.000000291 -0.000001307 7 7 -0.000000163 0.000000416 0.000003480 8 7 -0.000000019 -0.000000909 0.000005068 9 7 -0.000000424 0.000002034 -0.000000544 10 6 -0.000000012 0.000000091 0.000000162 11 6 0.000000132 -0.000000338 -0.000001430 12 6 0.000000196 -0.000001217 0.000001292 13 6 -0.000000086 0.000000435 0.000000169 14 6 -0.000000109 0.000000988 -0.000002545 15 6 0.000000294 -0.000000956 -0.000001586 16 6 0.000000182 -0.000000662 0.000000007 17 6 -0.000000355 0.000001845 0.000000512 18 6 0.000000238 -0.000001117 -0.000001562 19 6 0.000000048 -0.000000373 -0.000000061 20 6 -0.000000389 0.000002193 0.000000541 21 6 0.000000215 -0.000001666 0.000003742 22 6 0.000000537 -0.000002592 -0.000001805 23 6 -0.000000206 0.000001078 0.000000209 24 6 0.000000220 -0.000000466 -0.000001274 25 6 -0.000000045 0.000000205 0.000004709 26 6 0.000000189 -0.000001307 -0.000001597 27 6 -0.000000219 0.000001000 -0.000000825 28 6 0.000000085 -0.000000725 -0.000001198 29 6 -0.000000427 0.000001688 -0.000000775 30 6 -0.000000201 0.000000830 -0.000000917 31 6 0.000000050 0.000001609 -0.000000886 32 1 0.000000252 -0.000001204 -0.000001827 33 1 0.000000199 -0.000001326 0.000001310 34 1 0.000000381 -0.000002229 0.000000926 35 1 -0.000000294 0.000001849 -0.000002206 36 1 -0.000000201 0.000001434 -0.000002523 37 1 -0.000000031 0.000000644 -0.000003692 38 1 -0.000000295 0.000001409 0.000001684 39 1 -0.000000516 0.000002697 0.000000742 40 1 0.000000224 -0.000001238 -0.000000309 41 1 -0.000000620 0.000003294 0.000000808 42 1 0.000000404 -0.000002650 0.000003343 43 1 0.000000691 -0.000003493 -0.000002023 44 1 -0.000000358 0.000001165 0.000005644 45 1 0.000000498 -0.000002434 -0.000001994 46 1 -0.000000279 0.000001664 -0.000000663 47 1 0.000000326 -0.000001288 -0.000001607 48 1 -0.000000486 0.000002850 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000037 Search for a local minimum. Step number 235 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 235 DE= -1.09D-11 DEPred=-2.11D-12 R= 5.18D+00 Trust test= 5.18D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.14594822D-12. 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=T Rises=F RFO-DIIS coefs: 0.26662 0.73338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.415277D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717553 2.571028 2 9 0 -3.569021 -1.119701 1.742116 3 9 0 -7.011748 -1.113238 -1.426507 4 8 0 -0.871376 0.273068 -1.265552 5 7 0 -2.120329 2.042578 0.712821 6 7 0 1.547397 -1.021880 0.237513 7 7 0 -1.811951 2.737052 -0.404596 8 7 0 -3.473011 3.764848 0.721319 9 7 0 8.646054 0.961560 -1.665543 10 6 0 -1.558781 -0.215589 -0.141356 11 6 0 -0.888445 -1.567467 0.262991 12 6 0 -1.430074 0.804259 1.015051 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806242 -2.524836 -0.929128 15 6 0 0.476069 -1.387616 0.873740 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518173 -0.259370 -1.770197 18 6 0 2.649623 -0.972642 1.061985 19 6 0 -5.304879 -1.123489 0.181524 20 6 0 -4.850660 -0.472845 -2.110418 21 6 0 -3.111910 2.667143 1.367513 22 6 0 2.402366 -1.318568 2.368222 23 6 0 -5.723345 -0.901791 -1.122332 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653392 3.757819 -0.355653 26 6 0 5.123517 -0.588438 1.258147 27 6 0 4.012544 -0.142356 -0.838920 28 6 0 6.332659 -0.196558 0.707997 29 6 0 5.216847 0.251246 -1.400592 30 6 0 6.386794 0.227272 -0.628473 31 6 0 7.632066 0.631925 -1.200410 32 1 0 -1.531292 -2.011223 1.029336 33 1 0 -0.370851 1.027306 1.166613 34 1 0 -1.849755 0.411547 1.941049 35 1 0 -0.150372 -2.115431 -1.698766 36 1 0 -1.797039 -2.688991 -1.360416 37 1 0 -0.407151 -3.490119 -0.606790 38 1 0 -1.063172 1.229316 -1.327840 39 1 0 -2.812917 0.067727 -2.525795 40 1 0 -5.990691 -1.460193 0.949701 41 1 0 -5.210855 -0.312612 -3.120344 42 1 0 -3.526570 2.297226 2.294935 43 1 0 3.085493 -1.357000 3.204653 44 1 0 -2.666589 4.519257 -1.123476 45 1 0 5.103889 -0.920118 2.290974 46 1 0 3.102758 -0.125631 -1.428304 47 1 0 7.237915 -0.218685 1.305263 48 1 0 5.258026 0.578592 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803024 7 N 5.937860 4.750811 6.550337 2.774373 1.351300 8 N 7.162862 4.990998 6.397776 4.786302 2.189984 9 N 9.353282 12.851141 15.796477 9.550680 11.078818 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678390 2.967378 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383440 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653840 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965186 3.832684 6.107911 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143443 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636237 11.137371 5.196570 6.605738 25 C 7.079824 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722195 12.439752 6.561250 7.726120 27 C 4.975674 8.068276 11.082548 4.920088 6.692830 28 C 6.079267 9.998242 13.545095 7.484221 8.744527 29 C 6.293516 9.431203 12.304512 6.089760 7.842801 30 C 6.767552 10.322416 13.489060 7.286220 8.801451 31 C 8.192397 11.712856 14.749169 8.511260 10.037908 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939524 2.532281 5.194759 36 H 4.783735 3.902345 5.447986 3.104778 5.175962 37 H 3.818122 4.597137 7.066979 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461618 6.134074 4.881019 2.132005 43 H 2.447238 6.817468 11.111316 6.188430 6.698279 44 H 8.013482 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692551 12.674605 7.055237 7.966019 46 H 4.905847 7.453346 10.162608 3.997398 6.046998 47 H 6.778647 10.853227 14.536702 8.521239 9.645778 48 H 7.116990 9.911694 12.426780 6.247271 8.153922 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612266 10.682332 12.665988 0.000000 10 C 3.231406 2.975143 4.500262 10.384964 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427784 1.547233 13 C 4.673094 3.425791 4.413726 11.829574 1.535099 14 C 3.026473 5.382755 7.028211 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928536 2.577940 17 C 5.502029 3.708720 4.733289 12.225794 2.548383 18 C 1.377346 5.984842 7.748968 6.865692 4.442052 19 C 6.853257 5.239070 5.248138 14.226299 3.868046 20 C 6.837349 4.737828 5.279649 13.580011 3.844457 21 C 6.049374 2.198897 1.323978 12.262061 3.605418 22 C 2.314934 6.472793 7.941880 7.775209 4.817181 23 C 7.397789 5.390299 5.499143 14.499889 4.333218 24 C 2.453921 6.697904 8.592392 5.395663 5.551378 25 C 6.390931 1.323776 1.353400 11.713768 4.126992 26 C 3.744089 7.869201 9.650885 4.833086 6.837451 27 C 2.830057 6.511864 8.586857 4.834392 5.615302 28 C 4.878652 8.728036 10.575635 3.510944 7.937039 29 C 4.215342 7.521652 9.610490 3.512008 6.907441 30 C 5.072482 8.577210 10.561824 2.592093 7.972802 31 C 6.467294 9.708467 11.697477 1.163263 9.290400 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451455 2.160266 34 H 4.061698 3.303249 3.920119 11.111796 2.194169 35 H 2.797757 5.289831 7.174567 9.319125 2.831703 36 H 4.064220 5.509606 6.985309 11.066970 2.767778 37 H 3.259648 6.386862 7.987360 10.143911 3.502204 38 H 3.785933 1.919978 4.054047 9.718786 1.934198 39 H 5.275931 3.553409 4.964693 11.525927 2.708999 40 H 7.584332 6.075595 5.804475 15.064484 4.730885 41 H 7.579725 5.313029 5.865505 13.991207 4.713961 42 H 6.402702 3.228132 2.152452 12.870204 4.015214 43 H 3.358863 7.333001 8.684137 7.746894 5.836769 44 H 7.093248 2.103200 2.150051 11.871264 4.960903 45 H 4.108004 8.274650 9.898279 5.633974 7.127676 46 H 2.448950 5.779040 7.937093 5.653883 4.836763 47 H 5.845273 9.672646 11.442616 3.493067 8.914852 48 H 4.844353 7.665662 9.815286 3.495149 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450114 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704347 8.343388 6.610283 4.731304 27 C 5.221574 5.827125 7.066220 5.376341 4.121958 28 C 7.363542 7.833003 9.447710 7.685373 5.978774 29 C 6.584057 7.093851 8.336229 6.648797 5.507580 30 C 7.546184 8.008590 9.450228 7.707415 6.308817 31 C 8.920648 9.330613 10.749541 9.013532 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359232 6.877073 8.609977 6.919091 4.862492 46 H 4.568268 5.232709 6.222550 4.613636 3.713692 47 H 8.303208 8.732965 10.430744 8.661368 6.875695 48 H 7.046909 7.528493 8.586662 6.976498 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821777 4.537022 4.997878 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246304 5.580869 5.079931 26 C 9.131698 9.162858 2.511223 10.497468 10.528286 27 C 8.122985 7.588983 2.482009 9.424346 8.960039 28 C 10.328020 10.157967 3.780524 11.686259 11.536308 29 C 9.444117 8.757735 3.762024 10.728453 10.118441 30 C 10.474150 9.982421 4.273626 11.797282 11.356350 31 C 11.819737 11.200308 5.702438 13.128433 12.564516 32 H 2.737829 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749615 34 H 2.893106 4.123966 4.788856 4.170149 5.118785 35 H 4.556737 3.846056 4.094837 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139241 3.846869 37 H 4.534872 4.633542 4.297252 5.496373 5.577599 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096307 4.396609 5.369697 43 H 7.580030 8.340403 2.220076 8.921444 9.592404 44 H 5.794191 4.896807 7.949799 6.364289 5.537627 45 H 9.253803 9.553516 2.745286 10.622316 10.893363 46 H 7.362259 6.631102 2.669138 8.618331 7.990162 47 H 11.258324 11.187205 4.656185 12.625495 12.564439 48 H 9.784768 8.841075 4.629541 11.014240 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810691 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934562 0.000000 26 C 8.856242 3.028204 11.109424 1.403498 9.053984 27 C 7.969910 3.776494 9.769575 1.403040 7.738192 28 C 9.891189 4.411627 12.214528 2.425657 9.875098 29 C 9.103140 4.958788 11.004305 2.426309 8.679206 30 C 10.008112 5.219719 12.172680 2.803571 9.708973 31 C 11.232513 6.624901 13.443414 4.232401 10.783111 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648765 3.870787 34 H 2.647582 4.610456 5.110172 6.051155 4.137416 35 H 6.406698 4.867428 5.732646 4.897982 6.524118 36 H 6.152939 5.780641 4.320492 6.397099 6.580596 37 H 7.008956 4.632464 5.935246 5.357782 7.592185 38 H 3.678261 5.671203 5.128457 5.624172 3.141222 39 H 4.690865 7.285081 3.373465 7.429857 4.283893 40 H 5.049441 8.513264 2.162547 9.985746 6.330020 41 H 5.781468 9.439144 2.145188 9.847410 5.545497 42 H 1.081154 6.944899 5.170806 8.200656 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471833 44 H 3.135867 8.483305 6.223466 8.496760 1.081442 45 H 9.012246 2.731841 11.352533 2.165179 9.437327 46 H 7.364664 4.040700 8.865447 2.146876 7.026025 47 H 10.744801 5.071702 13.204322 3.408799 10.789309 48 H 9.427092 5.900528 11.158081 3.409678 8.775986 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141430 8.077004 7.520685 8.393764 33 H 5.727747 4.960285 6.829730 6.197998 7.037624 34 H 7.077631 6.511650 8.297114 7.818512 8.630014 35 H 6.236100 4.686387 7.176647 5.873424 7.026259 36 H 7.691768 6.364634 8.751145 7.605341 8.718684 37 H 6.518131 5.549334 7.615855 6.801271 7.744492 38 H 6.947423 5.280475 7.802311 6.356143 7.549516 39 H 8.816789 7.033961 9.704062 8.110294 9.394678 40 H 11.152610 10.246978 12.390324 11.578506 12.591279 41 H 11.227044 9.502892 12.162334 10.583593 11.874609 42 H 9.177473 8.521200 10.292800 9.710319 10.540674 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614907 8.149995 10.323743 8.968906 10.031446 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354986 3.255477 0.000000 34 H 9.991109 2.608151 1.779345 0.000000 35 H 8.268171 3.059467 4.258615 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529435 1.776222 37 H 9.053874 2.475426 4.853185 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541088 40 H 13.949173 4.494020 6.149578 4.651186 6.446165 41 H 13.019942 5.800371 6.602955 6.118749 5.556935 42 H 11.811258 4.913818 3.583905 2.548084 6.842507 43 H 6.635640 5.145358 4.667422 5.392692 5.923644 44 H 11.008159 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918566 7.088649 6.704779 46 H 4.597875 5.574036 4.486515 6.014024 3.822997 47 H 2.675311 8.954793 7.711358 9.131658 8.198087 48 H 2.675983 8.049678 6.697065 8.348073 6.086808 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419909 7.186386 4.509242 5.359049 4.690388 43 H 6.815656 5.592482 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148534 45 H 8.005272 6.735986 7.466494 9.319492 11.188405 46 H 5.530230 4.930936 4.381889 6.019725 9.493513 47 H 9.738514 8.532600 8.828250 10.760031 13.291493 48 H 7.848811 7.210248 6.450176 8.087615 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814441 4.166837 9.292445 0.000000 45 H 11.663849 9.210654 2.258229 10.080952 0.000000 46 H 8.486114 7.980021 4.793835 7.413047 4.297529 47 H 13.212369 11.098802 4.705959 11.244824 2.453100 48 H 10.529133 10.123563 6.345224 8.946847 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685862660 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3426 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3065 1960. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 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 0.000000578 -0.000002856 -0.000001930 2 9 0.000000388 -0.000002059 -0.000000385 3 9 -0.000000251 0.000001372 0.000000275 4 8 -0.000000252 0.000001360 0.000000569 5 7 0.000000109 -0.000000913 0.000002818 6 7 0.000000175 -0.000000232 -0.000001371 7 7 -0.000000146 0.000000338 0.000003540 8 7 0.000000062 -0.000000908 0.000004936 9 7 -0.000000335 0.000002059 -0.000000590 10 6 -0.000000045 0.000000096 0.000000185 11 6 0.000000063 -0.000000338 -0.000001485 12 6 0.000000175 -0.000001161 0.000001269 13 6 -0.000000093 0.000000412 0.000000213 14 6 -0.000000126 0.000000984 -0.000002533 15 6 0.000000161 -0.000000995 -0.000001508 16 6 0.000000096 -0.000000634 -0.000000190 17 6 -0.000000326 0.000001844 0.000000552 18 6 0.000000252 -0.000001133 -0.000001474 19 6 0.000000073 -0.000000363 -0.000000094 20 6 -0.000000423 0.000002185 0.000000550 21 6 0.000000242 -0.000001625 0.000003625 22 6 0.000000500 -0.000002579 -0.000001887 23 6 -0.000000189 0.000001058 0.000000301 24 6 0.000000048 -0.000000473 -0.000001363 25 6 -0.000000235 0.000000366 0.000004826 26 6 0.000000322 -0.000001273 -0.000001590 27 6 -0.000000133 0.000001028 -0.000000885 28 6 0.000000196 -0.000000599 -0.000001513 29 6 -0.000000220 0.000001664 -0.000000611 30 6 -0.000000125 0.000000837 -0.000000922 31 6 -0.000000385 0.000001472 -0.000000678 32 1 0.000000271 -0.000001210 -0.000001822 33 1 0.000000215 -0.000001332 0.000001313 34 1 0.000000388 -0.000002223 0.000000925 35 1 -0.000000277 0.000001861 -0.000002223 36 1 -0.000000200 0.000001436 -0.000002521 37 1 -0.000000023 0.000000631 -0.000003688 38 1 -0.000000300 0.000001418 0.000001677 39 1 -0.000000509 0.000002706 0.000000733 40 1 0.000000239 -0.000001235 -0.000000321 41 1 -0.000000622 0.000003300 0.000000794 42 1 0.000000398 -0.000002665 0.000003363 43 1 0.000000680 -0.000003495 -0.000002035 44 1 -0.000000342 0.000001142 0.000005654 45 1 0.000000482 -0.000002435 -0.000001918 46 1 -0.000000285 0.000001638 -0.000000664 47 1 0.000000241 -0.000001279 -0.000001607 48 1 -0.000000512 0.000002805 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000018 Search for a local minimum. Step number 236 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 236 DE= 2.27D-12 DEPred=-5.42D-12 R=-4.20D-01 Trust test=-4.20D-01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.17852591D-13. 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: 0.92286 0.07714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 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1.98158 -0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 -0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 0.00000 -0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 -0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 -0.00000 0.00000 0.00000 2.12135 A53 2.09501 0.00000 -0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 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0.00044 D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.031907D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717544 2.571031 2 9 0 -3.569022 -1.119704 1.742114 3 9 0 -7.011745 -1.113242 -1.426513 4 8 0 -0.871376 0.273072 -1.265549 5 7 0 -2.120333 2.042579 0.712825 6 7 0 1.547398 -1.021879 0.237513 7 7 0 -1.811954 2.737055 -0.404591 8 7 0 -3.473019 3.764845 0.721322 9 7 0 8.646057 0.961548 -1.665548 10 6 0 -1.558781 -0.215586 -0.141354 11 6 0 -0.888444 -1.567464 0.262992 12 6 0 -1.430077 0.804260 1.015054 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806240 -2.524833 -0.929127 15 6 0 0.476069 -1.387612 0.873741 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518172 -0.259368 -1.770198 18 6 0 2.649624 -0.972639 1.061985 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850657 -0.472845 -2.110420 21 6 0 -3.111917 2.667140 1.367515 22 6 0 2.402367 -1.318561 2.368223 23 6 0 -5.723344 -0.901793 -1.122336 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653398 3.757819 -0.355648 26 6 0 5.123519 -0.588436 1.258146 27 6 0 4.012546 -0.142361 -0.838923 28 6 0 6.332660 -0.196559 0.707995 29 6 0 5.216850 0.251239 -1.400595 30 6 0 6.386796 0.227266 -0.628476 31 6 0 7.632068 0.631915 -1.200414 32 1 0 -1.531290 -2.011222 1.029337 33 1 0 -0.370854 1.027308 1.166618 34 1 0 -1.849759 0.411546 1.941051 35 1 0 -0.150371 -2.115426 -1.698766 36 1 0 -1.797038 -2.688989 -1.360415 37 1 0 -0.407148 -3.490115 -0.606791 38 1 0 -1.063172 1.229321 -1.327836 39 1 0 -2.812915 0.067731 -2.525795 40 1 0 -5.990691 -1.460199 0.949696 41 1 0 -5.210852 -0.312610 -3.120346 42 1 0 -3.526580 2.297221 2.294935 43 1 0 3.085493 -1.356991 3.204654 44 1 0 -2.666594 4.519259 -1.123470 45 1 0 5.103890 -0.920112 2.290975 46 1 0 3.102761 -0.125637 -1.428306 47 1 0 7.237917 -0.218685 1.305262 48 1 0 5.258029 0.578581 -2.434097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333962 8.719878 3.128348 4.803028 7 N 5.937856 4.750812 6.550338 2.774373 1.351300 8 N 7.162859 4.990997 6.397774 4.786301 2.189984 9 N 9.353282 12.851145 15.796476 9.550681 11.078828 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091807 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535787 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832683 6.107908 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143441 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636240 11.137371 5.196570 6.605744 25 C 7.079820 5.387876 6.623381 4.018331 2.089938 26 C 4.704442 8.722198 12.439753 6.561249 7.726125 27 C 4.975674 8.068279 11.082548 4.920090 6.692839 28 C 6.079267 9.998246 13.545095 7.484221 8.744534 29 C 6.293516 9.431206 12.304512 6.089762 7.842812 30 C 6.767552 10.322419 13.489060 7.286221 8.801460 31 C 8.192397 11.712859 14.749169 8.511261 10.037918 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418383 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951595 6.939521 2.532281 5.194759 36 H 4.783736 3.902342 5.447984 3.104780 5.175962 37 H 3.818125 4.597136 7.066979 3.848513 5.940294 38 H 5.212530 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458151 42 H 5.871820 3.461616 6.134070 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188427 6.698277 44 H 8.013478 6.389355 7.120200 4.612277 3.131186 45 H 4.435789 8.692554 12.674606 7.055236 7.966022 46 H 4.905847 7.453350 10.162608 3.997401 6.047008 47 H 6.778647 10.853230 14.536702 8.521239 9.645784 48 H 7.116990 9.911697 12.426779 6.247274 8.153934 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682342 12.666002 0.000000 10 C 3.231408 2.975144 4.500261 10.384967 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578367 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413725 11.829576 1.535099 14 C 3.026471 5.382756 7.028210 10.101637 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928538 2.577940 17 C 5.502029 3.708721 4.733286 12.225794 2.548383 18 C 1.377346 5.984844 7.748972 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226301 3.868046 20 C 6.837349 4.737829 5.279647 13.580011 3.844457 21 C 6.049379 2.198897 1.323978 12.262074 3.605417 22 C 2.314933 6.472790 7.941880 7.775209 4.817180 23 C 7.397790 5.390300 5.499141 14.499889 4.333218 24 C 2.453921 6.697909 8.592399 5.395663 5.551380 25 C 6.390935 1.323776 1.353400 11.713780 4.126992 26 C 3.744089 7.869204 9.650891 4.833086 6.837452 27 C 2.830057 6.511872 8.586868 4.834392 5.615305 28 C 4.878652 8.728041 10.575644 3.510944 7.937041 29 C 4.215342 7.521662 9.610503 3.512008 6.907444 30 C 5.072482 8.577218 10.561836 2.592093 7.972804 31 C 6.467294 9.708476 11.697490 1.163263 9.290403 32 H 3.329280 4.968003 6.101486 10.939751 2.143730 33 H 2.956704 2.732892 4.161228 9.451464 2.160266 34 H 4.061702 3.303249 3.920119 11.111805 2.194169 35 H 2.797756 5.289831 7.174566 9.319121 2.831703 36 H 4.064219 5.509608 6.985307 11.066967 2.767778 37 H 3.259645 6.386863 7.987359 10.143904 3.502204 38 H 3.785934 1.919979 4.054046 9.718790 1.934198 39 H 5.275931 3.553409 4.964691 11.525926 2.708999 40 H 7.584333 6.075596 5.804473 15.064486 4.730885 41 H 7.579724 5.313030 5.865502 13.991205 4.713961 42 H 6.402707 3.228132 2.152452 12.870218 4.015213 43 H 3.358863 7.332997 8.684137 7.746894 5.836768 44 H 7.093251 2.103200 2.150051 11.871277 4.960903 45 H 4.108004 8.274651 9.898283 5.633974 7.127677 46 H 2.448950 5.779050 7.937104 5.653882 4.836767 47 H 5.845273 9.672650 11.442624 3.493067 8.914853 48 H 4.844353 7.665675 9.815301 3.495149 7.235764 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450117 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585309 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570820 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704351 8.343389 6.610282 4.731304 27 C 5.221574 5.827132 7.066222 5.376338 4.121957 28 C 7.363542 7.833009 9.447711 7.685371 5.978774 29 C 6.584057 7.093859 8.336231 6.648794 5.507580 30 C 7.546183 8.008597 9.450230 7.707412 6.308817 31 C 8.920648 9.330621 10.749542 9.013529 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939328 6.406795 5.623076 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359233 6.877075 8.609978 6.919091 4.862492 46 H 4.568267 5.232718 6.222552 4.613632 3.713692 47 H 8.303208 8.732970 10.430745 8.661366 6.875695 48 H 7.046909 7.528502 8.586665 6.976494 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774561 4.309842 6.821781 4.537021 4.997876 22 C 6.661479 7.300766 1.373701 8.013822 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345869 7.246307 5.580869 5.079931 26 C 9.131700 9.162858 2.511223 10.497470 10.528285 27 C 8.122987 7.588984 2.482009 9.424347 8.960039 28 C 10.328022 10.157966 3.780524 11.686260 11.536308 29 C 9.444119 8.757735 3.762024 10.728454 10.118441 30 C 10.474152 9.982421 4.273626 11.797283 11.356350 31 C 11.819739 11.200308 5.702437 13.128434 12.564515 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492886 3.624090 5.471832 5.749615 34 H 2.893107 4.123966 4.788859 4.170149 5.118785 35 H 4.556735 3.846054 4.094836 5.575693 4.996021 36 H 3.357624 3.005542 5.346652 4.139238 3.846869 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802241 7.096312 4.396606 5.369693 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794191 4.896807 7.949801 6.364290 5.537626 45 H 9.253804 9.553515 2.745286 10.622317 10.893362 46 H 7.362261 6.631102 2.669138 8.618332 7.990162 47 H 11.258326 11.187205 4.656185 12.625497 12.564438 48 H 9.784770 8.841076 4.629541 11.014241 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810698 2.539041 9.808381 0.000000 25 C 2.090242 7.664846 5.632439 7.934568 0.000000 26 C 8.856249 3.028204 11.109424 1.403498 9.053988 27 C 7.969921 3.776494 9.769575 1.403040 7.738202 28 C 9.891198 4.411627 12.214528 2.425657 9.875105 29 C 9.103152 4.958788 11.004305 2.426308 8.679218 30 C 10.008123 5.219719 12.172681 2.803571 9.708983 31 C 11.232525 6.624901 13.443414 4.232401 10.783122 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825926 6.132690 4.648771 3.870787 34 H 2.647582 4.610457 5.110172 6.051160 4.137416 35 H 6.406697 4.867429 5.732643 4.897981 6.524118 36 H 6.152937 5.780641 4.320490 6.397098 6.580597 37 H 7.008956 4.632465 5.935245 5.357778 7.592185 38 H 3.678260 5.671201 5.128457 5.624173 3.141222 39 H 4.690862 7.285079 3.373465 7.429856 4.283893 40 H 5.049439 8.513266 2.162547 9.985747 6.330020 41 H 5.781465 9.439143 2.145188 9.847409 5.545496 42 H 1.081154 6.944901 5.170803 8.200664 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471830 44 H 3.135867 8.483303 6.223466 8.496765 1.081442 45 H 9.012250 2.731841 11.352533 2.165179 9.437329 46 H 7.364675 4.040700 8.865447 2.146876 7.026037 47 H 10.744809 5.071702 13.204323 3.408799 10.789315 48 H 9.427106 5.900528 11.158081 3.409678 8.776000 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809050 6.141429 8.077003 7.520684 8.393763 33 H 5.727752 4.960294 6.829736 6.198008 7.037632 34 H 7.077635 6.511657 8.297120 7.818520 8.630021 35 H 6.236100 4.686384 7.176646 5.873420 7.026257 36 H 7.691767 6.364631 8.751144 7.605338 8.718682 37 H 6.518129 5.549328 7.615851 6.801265 7.744486 38 H 6.947423 5.280480 7.802313 6.356148 7.549520 39 H 8.816788 7.033960 9.704061 8.110294 9.394677 40 H 11.152612 10.246980 12.390326 11.578508 12.591280 41 H 11.227043 9.502891 12.162333 10.583592 11.874608 42 H 9.177480 8.521211 10.292810 9.710332 10.540686 43 H 2.921150 4.322646 4.257229 5.323289 5.301071 44 H 9.614911 8.150005 10.323749 8.968917 10.031455 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354995 3.255476 0.000000 34 H 9.991117 2.608151 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529435 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716670 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313185 4.529720 4.582422 3.541086 40 H 13.949175 4.494020 6.149578 4.651186 6.446162 41 H 13.019941 5.800372 6.602955 6.118749 5.556932 42 H 11.811271 4.913817 3.583906 2.548084 6.842505 43 H 6.635640 5.145359 4.667420 5.392692 5.923645 44 H 11.008170 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841628 5.918568 7.088652 6.704779 46 H 4.597874 5.574035 4.486526 6.014032 3.822993 47 H 2.675311 8.954793 7.711363 9.131663 8.198086 48 H 2.675983 8.049678 6.697076 8.348082 6.086803 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943002 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509241 5.359046 4.690385 43 H 6.815657 5.592483 6.666626 8.346203 9.352679 44 H 7.264373 8.337994 3.665573 4.669478 7.148535 45 H 8.005272 6.735985 7.466493 9.319491 11.188407 46 H 5.530227 4.930929 4.381895 6.019725 9.493514 47 H 9.738513 8.532597 8.828251 10.760030 13.291495 48 H 7.848807 7.210240 6.450183 8.087615 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292442 0.000000 45 H 11.663848 9.210660 2.258229 10.080953 0.000000 46 H 8.486113 7.980032 4.793835 7.413059 4.297529 47 H 13.212368 11.098812 4.705960 11.244829 2.453100 48 H 10.529132 10.123577 6.345224 8.946862 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684844876 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1458 481. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2401 719. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0073 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 0.000000607 -0.000002856 -0.000001949 2 9 0.000000399 -0.000002054 -0.000000386 3 9 -0.000000262 0.000001373 0.000000273 4 8 -0.000000251 0.000001346 0.000000556 5 7 0.000000021 -0.000000908 0.000002882 6 7 0.000000226 -0.000000191 -0.000001421 7 7 -0.000000077 0.000000318 0.000003463 8 7 0.000000106 -0.000000969 0.000004967 9 7 -0.000000355 0.000002059 -0.000000575 10 6 -0.000000058 0.000000083 0.000000198 11 6 0.000000029 -0.000000320 -0.000001520 12 6 0.000000164 -0.000001161 0.000001264 13 6 -0.000000093 0.000000405 0.000000222 14 6 -0.000000119 0.000000979 -0.000002545 15 6 0.000000137 -0.000001024 -0.000001440 16 6 0.000000073 -0.000000634 -0.000000206 17 6 -0.000000305 0.000001841 0.000000569 18 6 0.000000213 -0.000001158 -0.000001443 19 6 0.000000112 -0.000000357 -0.000000066 20 6 -0.000000434 0.000002186 0.000000537 21 6 0.000000245 -0.000001593 0.000003646 22 6 0.000000501 -0.000002584 -0.000001880 23 6 -0.000000195 0.000001060 0.000000299 24 6 0.000000059 -0.000000474 -0.000001350 25 6 -0.000000292 0.000000392 0.000004844 26 6 0.000000299 -0.000001291 -0.000001563 27 6 -0.000000145 0.000001026 -0.000000892 28 6 0.000000189 -0.000000618 -0.000001451 29 6 -0.000000258 0.000001671 -0.000000649 30 6 -0.000000143 0.000000845 -0.000000928 31 6 -0.000000286 0.000001497 -0.000000734 32 1 0.000000270 -0.000001209 -0.000001813 33 1 0.000000223 -0.000001327 0.000001313 34 1 0.000000392 -0.000002224 0.000000920 35 1 -0.000000278 0.000001861 -0.000002219 36 1 -0.000000196 0.000001441 -0.000002518 37 1 -0.000000024 0.000000634 -0.000003683 38 1 -0.000000296 0.000001436 0.000001672 39 1 -0.000000507 0.000002701 0.000000726 40 1 0.000000232 -0.000001231 -0.000000324 41 1 -0.000000621 0.000003299 0.000000787 42 1 0.000000415 -0.000002657 0.000003340 43 1 0.000000669 -0.000003496 -0.000002046 44 1 -0.000000331 0.000001140 0.000005635 45 1 0.000000483 -0.000002439 -0.000001940 46 1 -0.000000285 0.000001647 -0.000000662 47 1 0.000000258 -0.000001287 -0.000001598 48 1 -0.000000512 0.000002821 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000020 Search for a local minimum. Step number 237 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 237 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.25796752D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630634D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 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0.00000 2.10626 A59 2.25387 -0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 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0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.960776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717559 2.571030 2 9 0 -3.569017 -1.119690 1.742122 3 9 0 -7.011752 -1.113239 -1.426493 4 8 0 -0.871377 0.273056 -1.265560 5 7 0 -2.120321 2.042580 0.712806 6 7 0 1.547395 -1.021883 0.237515 7 7 0 -1.811945 2.737046 -0.404616 8 7 0 -3.472996 3.764855 0.721299 9 7 0 8.646047 0.961585 -1.665531 10 6 0 -1.558781 -0.215593 -0.141360 11 6 0 -0.888446 -1.567470 0.262994 12 6 0 -1.430069 0.804260 1.015041 13 6 0 -3.037044 -0.461442 -0.474262 14 6 0 -0.806244 -2.524844 -0.929122 15 6 0 0.476067 -1.387619 0.873742 16 6 0 -3.968785 -0.897414 0.469191 17 6 0 -3.518177 -0.259380 -1.770196 18 6 0 2.649622 -0.972645 1.061987 19 6 0 -5.304879 -1.123484 0.181535 20 6 0 -4.850665 -0.472855 -2.110412 21 6 0 -3.111897 2.667153 1.367499 22 6 0 2.402365 -1.318573 2.368223 23 6 0 -5.723349 -0.901793 -1.122321 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653383 3.757816 -0.355676 26 6 0 5.123522 -0.588480 1.258137 27 6 0 4.012533 -0.142311 -0.838904 28 6 0 6.332663 -0.196593 0.707990 29 6 0 5.216835 0.251298 -1.400573 30 6 0 6.386789 0.227284 -0.628466 31 6 0 7.632060 0.631944 -1.200400 32 1 0 -1.531294 -2.011223 1.029339 33 1 0 -0.370845 1.027306 1.166600 34 1 0 -1.849749 0.411554 1.941043 35 1 0 -0.150374 -2.115443 -1.698761 36 1 0 -1.797042 -2.689000 -1.360410 37 1 0 -0.407155 -3.490127 -0.606780 38 1 0 -1.063171 1.229305 -1.327853 39 1 0 -2.812922 0.067711 -2.525798 40 1 0 -5.990690 -1.460182 0.949716 41 1 0 -5.210862 -0.312627 -3.120338 42 1 0 -3.526555 2.297243 2.294925 43 1 0 3.085492 -1.357003 3.204654 44 1 0 -2.666579 4.519250 -1.123504 45 1 0 5.103900 -0.920199 2.290951 46 1 0 3.102742 -0.125555 -1.428278 47 1 0 7.237925 -0.218752 1.305246 48 1 0 5.258008 0.578681 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437674 0.000000 3 F 8.751018 4.678951 0.000000 4 O 4.616143 4.273542 6.296977 0.000000 5 N 5.082001 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333956 8.719878 3.128348 4.803018 7 N 5.937868 4.750810 6.550337 2.774372 1.351300 8 N 7.162869 4.991000 6.397782 4.786302 2.189984 9 N 9.353281 12.851132 15.796478 9.550676 11.078796 10 C 3.865293 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678397 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914420 4.091811 6.383442 2.818808 5.028329 15 C 1.750525 4.145911 7.837972 3.024907 4.305044 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257450 9.977698 4.400760 5.653837 19 C 6.535784 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965192 3.832686 6.107915 4.205309 1.342362 22 C 1.712523 6.007410 10.152224 5.143448 5.873028 23 C 7.496821 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636231 11.137371 5.196571 6.605729 25 C 7.079832 5.387876 6.623384 4.018331 2.089938 26 C 4.704441 8.722194 12.439755 6.561259 7.726133 27 C 4.975674 8.068264 11.082547 4.920076 6.692792 28 C 6.079266 9.998240 13.545097 7.484228 8.744533 29 C 6.293515 9.431190 12.304511 6.089749 7.842763 30 C 6.767551 10.322408 13.489061 7.286218 8.801434 31 C 8.192396 11.712847 14.749170 8.511257 10.037888 32 H 2.768474 2.335638 6.072306 3.304540 4.108584 33 H 3.280484 3.894756 7.443636 2.595155 2.073012 34 H 3.418391 2.310879 6.349139 3.355398 2.059616 35 H 4.381661 4.951599 6.939529 2.532279 5.194758 36 H 4.783732 3.902350 5.447990 3.104775 5.175962 37 H 3.818116 4.597139 7.066981 3.848512 5.940294 38 H 5.212540 4.606712 6.393971 0.977280 2.437883 39 H 6.469523 4.494079 4.498143 2.323781 3.855951 40 H 6.937091 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461621 6.134080 4.881020 2.132005 43 H 2.447238 6.817464 11.111313 6.188435 6.698281 44 H 8.013491 6.389354 7.120201 4.612276 3.131186 45 H 4.435788 8.692555 12.674608 7.055252 7.966052 46 H 4.905846 7.453329 10.162604 3.997374 6.046937 47 H 6.778647 10.853228 14.536705 8.521250 9.645796 48 H 7.116989 9.911678 12.426778 6.247253 8.153866 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953505 2.254588 0.000000 9 N 7.612266 10.682311 12.665958 0.000000 10 C 3.231405 2.975142 4.500263 10.384958 0.000000 11 C 2.496325 4.452798 5.943369 10.050964 1.562185 12 C 3.578357 2.428357 3.609010 10.427768 1.547233 13 C 4.673094 3.425791 4.413729 11.829571 1.535099 14 C 3.026475 5.382753 7.028213 10.101648 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522446 4.315645 4.695329 12.928531 2.577940 17 C 5.502030 3.708720 4.733293 12.225795 2.548383 18 C 1.377346 5.984841 7.748963 6.865691 4.442052 19 C 6.853256 5.239069 5.248142 14.226296 3.868046 20 C 6.837350 4.737828 5.279654 13.580013 3.844457 21 C 6.049367 2.198897 1.323978 12.262034 3.605419 22 C 2.314934 6.472797 7.941881 7.775208 4.817183 23 C 7.397789 5.390299 5.499148 14.499889 4.333218 24 C 2.453921 6.697898 8.592381 5.395663 5.551376 25 C 6.390925 1.323776 1.353400 11.713742 4.126992 26 C 3.744088 7.869217 9.650899 4.833085 6.837456 27 C 2.830058 6.511824 8.586811 4.834392 5.615290 28 C 4.878651 8.728045 10.575641 3.510943 7.937042 29 C 4.215343 7.521611 9.610442 3.512008 6.907429 30 C 5.072482 8.577194 10.561801 2.592093 7.972797 31 C 6.467294 9.708448 11.697450 1.163263 9.290395 32 H 3.329280 4.968003 6.101489 10.939753 2.143730 33 H 2.956690 2.732893 4.161227 9.451435 2.160266 34 H 4.061691 3.303249 3.920119 11.111779 2.194168 35 H 2.797759 5.289828 7.174567 9.319132 2.831703 36 H 4.064222 5.509604 6.985312 11.066977 2.767778 37 H 3.259652 6.386860 7.987361 10.143923 3.502204 38 H 3.785931 1.919977 4.054047 9.718776 1.934199 39 H 5.275934 3.553409 4.964696 11.525929 2.708999 40 H 7.584330 6.075594 5.804479 15.064480 4.730885 41 H 7.579727 5.313029 5.865510 13.991212 4.713961 42 H 6.402695 3.228132 2.152452 12.870176 4.015216 43 H 3.358863 7.333005 8.684138 7.746891 5.836771 44 H 7.093243 2.103200 2.150051 11.871238 4.960903 45 H 4.108001 8.274687 9.898318 5.633974 7.127687 46 H 2.448954 5.778972 7.937021 5.653883 4.836741 47 H 5.845271 9.672669 11.442637 3.493067 8.914859 48 H 4.844355 7.665601 9.815215 3.495149 7.235742 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821711 4.490064 17 C 3.572176 3.639927 1.397055 3.632398 4.921109 18 C 3.675613 4.450110 5.912661 4.279818 2.220806 19 C 4.439441 4.407390 2.451824 4.840980 5.828229 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908737 2.534391 3.631224 6.127588 5.436769 22 C 3.914509 4.585311 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181654 6.530930 24 C 4.941259 5.570807 7.049672 5.332997 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171912 6.704355 8.343392 6.610275 4.731302 27 C 5.221576 5.827095 7.066212 5.376358 4.121959 28 C 7.363541 7.833007 9.447713 7.685368 5.978773 29 C 6.584059 7.093821 8.336221 6.648814 5.507581 30 C 7.546184 8.008576 9.450225 7.707421 6.308817 31 C 8.920648 9.330598 10.749537 9.013539 7.719387 32 H 1.094284 2.817339 2.632474 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128191 35 H 2.166450 4.186528 3.545136 1.090927 2.745893 36 H 2.172283 4.240319 2.699052 1.092994 3.442681 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735584 3.783997 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948970 40 H 5.149368 5.092272 3.427713 5.616228 6.467611 41 H 5.630705 5.713422 3.427732 5.394070 7.032030 42 H 5.101408 2.874430 3.939334 6.406800 5.623073 43 H 4.948722 5.464042 7.198743 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288202 6.982572 45 H 6.359229 6.877097 8.609985 6.919072 4.862490 46 H 4.568271 5.232661 6.222536 4.613667 3.713694 47 H 8.303206 8.732977 10.430750 8.661357 6.875694 48 H 7.046912 7.528451 8.586651 6.976523 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824350 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774566 4.309848 6.821771 4.537027 4.997883 22 C 6.661476 7.300769 1.373701 8.013819 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805589 1.470261 9.271653 9.174087 25 C 4.907326 4.345872 7.246302 5.580870 5.079934 26 C 9.131699 9.162864 2.511223 10.497469 10.528290 27 C 8.122976 7.588979 2.482009 9.424339 8.960037 28 C 10.328020 10.157972 3.780524 11.686260 11.536313 29 C 9.444108 8.757731 3.762024 10.728447 10.118440 30 C 10.474145 9.982422 4.273626 11.797279 11.356352 31 C 11.819733 11.200308 5.702437 13.128430 12.564518 32 H 2.737828 3.854096 4.308105 3.968223 4.821082 33 H 4.139578 4.492887 3.624082 5.471832 5.749616 34 H 2.893106 4.123966 4.788850 4.170148 5.118785 35 H 4.556740 3.846059 4.094837 5.575699 4.996027 36 H 3.357631 3.005542 5.346653 4.139246 3.846871 37 H 4.534874 4.633542 4.297253 5.496375 5.577599 38 H 4.024288 2.904979 4.934040 5.079956 4.225501 39 H 3.352229 1.084116 6.617698 3.867615 2.148756 40 H 2.153070 3.866932 8.654784 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706036 4.802249 7.096300 4.396615 5.369702 43 H 7.580027 8.340405 2.220076 8.921441 9.592405 44 H 5.794192 4.896808 7.949797 6.364290 5.537628 45 H 9.253808 9.553524 2.745285 10.622319 10.893369 46 H 7.362245 6.631093 2.669138 8.618321 7.990157 47 H 11.258327 11.187212 4.656184 12.625498 12.564445 48 H 9.784756 8.841068 4.629541 11.014231 10.168369 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075063 8.853521 0.000000 24 C 7.810680 2.539041 9.808380 0.000000 25 C 2.090242 7.664851 5.632441 7.934553 0.000000 26 C 8.856254 3.028204 11.109426 1.403498 9.054001 27 C 7.969868 3.776493 9.769572 1.403040 7.738148 28 C 9.891193 4.411627 12.214530 2.425657 9.875107 29 C 9.103096 4.958786 11.004302 2.426308 8.679159 30 C 10.008090 5.219717 12.172680 2.803571 9.708953 31 C 11.232488 6.624899 13.443414 4.232401 10.783087 32 H 4.949733 4.212607 4.840847 5.688375 6.038142 33 H 3.200441 3.825930 6.132690 4.648755 3.870786 34 H 2.647583 4.610456 5.110172 6.051145 4.137416 35 H 6.406699 4.867426 5.732650 4.897984 6.524117 36 H 6.152942 5.780640 4.320495 6.397101 6.580596 37 H 7.008958 4.632461 5.935248 5.357786 7.592185 38 H 3.678261 5.671208 5.128458 5.624170 3.141221 39 H 4.690868 7.285084 3.373465 7.429860 4.283895 40 H 5.049445 8.513260 2.162546 9.985742 6.330021 41 H 5.781472 9.439145 2.145188 9.847413 5.545499 42 H 1.081154 6.944897 5.170812 8.200643 3.149823 43 H 7.614237 1.080627 9.824745 2.948848 8.471836 44 H 3.135867 8.483309 6.223467 8.496753 1.081442 45 H 9.012280 2.731843 11.352537 2.165178 9.437367 46 H 7.364599 4.040698 8.865441 2.146876 7.025953 47 H 10.744819 5.071702 13.204326 3.408799 10.789334 48 H 9.427030 5.900526 11.158076 3.409678 8.775916 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520687 8.393764 33 H 5.727758 4.960247 6.829734 6.197962 7.037607 34 H 7.077636 6.511622 8.297115 7.818484 8.629999 35 H 6.236092 4.686406 7.176642 5.873441 7.026265 36 H 7.691761 6.364649 8.751141 7.605356 8.718690 37 H 6.518118 5.549361 7.615847 6.801297 7.744501 38 H 6.947435 5.280452 7.802320 6.356120 7.549510 39 H 8.816796 7.033958 9.704069 8.110292 9.394680 40 H 11.152610 10.246972 12.390323 11.578500 12.591275 41 H 11.227049 9.502893 12.162340 10.583595 11.874613 42 H 9.177481 8.521159 10.292801 9.710277 10.540652 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614926 8.149950 10.323754 8.968857 10.031426 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354968 3.255479 0.000000 34 H 9.991093 2.608154 1.779345 0.000000 35 H 8.268178 3.059467 4.258612 4.745710 0.000000 36 H 9.998111 2.498180 4.714949 4.529437 1.776223 37 H 9.053885 2.475426 4.853184 4.878073 1.774293 38 H 8.716658 4.034416 2.596616 3.460217 3.486848 39 H 10.543846 4.313182 4.529721 4.582422 3.541090 40 H 13.949169 4.494018 6.149577 4.651185 6.446169 41 H 13.019947 5.800368 6.602956 6.118749 5.556939 42 H 11.811232 4.913822 3.583903 2.548084 6.842509 43 H 6.635638 5.145359 4.667425 5.392691 5.923642 44 H 11.008135 6.969267 4.765359 5.189588 7.119084 45 H 4.581514 6.841623 5.918596 7.088670 6.704760 46 H 4.597874 5.574040 4.486456 6.013982 3.823033 47 H 2.675311 8.954791 7.711372 9.131667 8.198076 48 H 2.675982 8.049682 6.697016 8.348035 6.086835 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160633 4.704100 2.417850 0.000000 40 H 4.943011 6.141597 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419914 7.186389 4.509243 5.359053 4.690394 43 H 6.815656 5.592480 6.666634 8.346208 9.352672 44 H 7.264371 8.337992 3.665571 4.669480 7.148535 45 H 8.005254 6.735957 7.466517 9.319502 11.188406 46 H 5.530257 4.930982 4.381845 6.019717 9.493503 47 H 9.738504 8.532584 8.828265 10.760041 13.291494 48 H 7.848834 7.210286 6.450141 8.087609 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484548 7.609224 0.000000 44 H 5.814443 4.166837 9.292450 0.000000 45 H 11.663855 9.210685 2.258234 10.080995 0.000000 46 H 8.486111 7.979960 4.793831 7.412973 4.297529 47 H 13.212376 11.098816 4.705961 11.244852 2.453101 48 H 10.529133 10.123503 6.345220 8.946772 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688027295 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3143. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3394 3178. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 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 0.000000403 -0.000002810 -0.000002023 2 9 0.000000363 -0.000002067 -0.000000412 3 9 -0.000000215 0.000001370 0.000000291 4 8 -0.000000241 0.000001339 0.000000595 5 7 0.000000264 -0.000000816 0.000002615 6 7 -0.000000351 -0.000000287 -0.000001149 7 7 -0.000000338 0.000000480 0.000003567 8 7 -0.000000116 -0.000000803 0.000004941 9 7 -0.000000349 0.000002052 -0.000000601 10 6 0.000000063 0.000000103 0.000000188 11 6 0.000000252 -0.000000369 -0.000001275 12 6 0.000000254 -0.000001238 0.000001331 13 6 -0.000000040 0.000000464 0.000000067 14 6 -0.000000090 0.000000987 -0.000002552 15 6 0.000000433 -0.000000961 -0.000001767 16 6 0.000000157 -0.000000654 0.000000043 17 6 -0.000000427 0.000001844 0.000000437 18 6 0.000000279 -0.000001109 -0.000001773 19 6 0.000000006 -0.000000397 -0.000000044 20 6 -0.000000365 0.000002192 0.000000591 21 6 0.000000159 -0.000001734 0.000003786 22 6 0.000000541 -0.000002624 -0.000001709 23 6 -0.000000244 0.000001099 0.000000094 24 6 0.000000241 -0.000000442 -0.000001276 25 6 0.000000091 0.000000179 0.000004744 26 6 0.000000312 -0.000001255 -0.000001604 27 6 -0.000000193 0.000001021 -0.000000932 28 6 0.000000067 -0.000000655 -0.000001351 29 6 -0.000000267 0.000001643 -0.000000657 30 6 -0.000000048 0.000000865 -0.000000999 31 6 -0.000000354 0.000001481 -0.000000662 32 1 0.000000271 -0.000001174 -0.000001854 33 1 0.000000161 -0.000001349 0.000001304 34 1 0.000000375 -0.000002218 0.000000925 35 1 -0.000000303 0.000001839 -0.000002213 36 1 -0.000000199 0.000001434 -0.000002524 37 1 -0.000000048 0.000000661 -0.000003708 38 1 -0.000000338 0.000001381 0.000001692 39 1 -0.000000512 0.000002707 0.000000777 40 1 0.000000225 -0.000001250 -0.000000288 41 1 -0.000000618 0.000003294 0.000000832 42 1 0.000000377 -0.000002655 0.000003390 43 1 0.000000761 -0.000003497 -0.000001950 44 1 -0.000000368 0.000001179 0.000005663 45 1 0.000000487 -0.000002402 -0.000001960 46 1 -0.000000276 0.000001617 -0.000000660 47 1 0.000000270 -0.000001261 -0.000001594 48 1 -0.000000511 0.000002791 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005663 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000055 Search for a local minimum. Step number 238 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 238 DE= 1.82D-12 DEPred=-3.96D-12 R=-4.59D-01 Trust test=-4.59D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.20617426D-12. 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=T Rises=F RFO-DIIS coefs: 0.19271 0.80729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.607856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717559 2.571027 2 9 0 -3.569019 -1.119697 1.742118 3 9 0 -7.011750 -1.113236 -1.426501 4 8 0 -0.871377 0.273063 -1.265556 5 7 0 -2.120325 2.042578 0.712816 6 7 0 1.547396 -1.021882 0.237513 7 7 0 -1.811948 2.737050 -0.404602 8 7 0 -3.473003 3.764850 0.721314 9 7 0 8.646051 0.961571 -1.665538 10 6 0 -1.558781 -0.215591 -0.141358 11 6 0 -0.888445 -1.567469 0.262991 12 6 0 -1.430071 0.804258 1.015047 13 6 0 -3.037044 -0.461440 -0.474263 14 6 0 -0.806243 -2.524839 -0.929128 15 6 0 0.476068 -1.387619 0.873739 16 6 0 -3.968786 -0.897416 0.469187 17 6 0 -3.518175 -0.259373 -1.770196 18 6 0 2.649622 -0.972644 1.061985 19 6 0 -5.304879 -1.123486 0.181528 20 6 0 -4.850662 -0.472847 -2.110415 21 6 0 -3.111903 2.667146 1.367510 22 6 0 2.402366 -1.318573 2.368221 23 6 0 -5.723347 -0.901790 -1.122327 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653388 3.757818 -0.355659 26 6 0 5.123517 -0.588445 1.258146 27 6 0 4.012541 -0.142347 -0.838917 28 6 0 6.332658 -0.196562 0.707997 29 6 0 5.216844 0.251258 -1.400587 30 6 0 6.386792 0.227277 -0.628470 31 6 0 7.632063 0.631933 -1.200406 32 1 0 -1.531293 -2.011224 1.029335 33 1 0 -0.370847 1.027304 1.166608 34 1 0 -1.849751 0.411548 1.941047 35 1 0 -0.150373 -2.115435 -1.698766 36 1 0 -1.797041 -2.688994 -1.360416 37 1 0 -0.407154 -3.490123 -0.606789 38 1 0 -1.063172 1.229312 -1.327845 39 1 0 -2.812920 0.067722 -2.525796 40 1 0 -5.990691 -1.460188 0.949707 41 1 0 -5.210858 -0.312615 -3.120341 42 1 0 -3.526563 2.297231 2.294933 43 1 0 3.085492 -1.357006 3.204652 44 1 0 -2.666584 4.519255 -1.123484 45 1 0 5.103890 -0.920133 2.290970 46 1 0 3.102755 -0.125617 -1.428299 47 1 0 7.237915 -0.218694 1.305262 48 1 0 5.258022 0.578611 -2.434086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081997 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719878 3.128348 4.803020 7 N 5.937864 4.750811 6.550337 2.774373 1.351300 8 N 7.162865 4.990998 6.397778 4.786302 2.189984 9 N 9.353282 12.851137 15.796477 9.550678 11.078808 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678393 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914422 4.091810 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229847 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257452 9.977698 4.400758 5.653838 19 C 6.535785 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832684 6.107912 4.205309 1.342362 22 C 1.712523 6.007411 10.152224 5.143446 5.873026 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636234 11.137371 5.196570 6.605733 25 C 7.079827 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722193 12.439753 6.561252 7.726119 27 C 4.975674 8.068272 11.082549 4.920086 6.692819 28 C 6.079267 9.998240 13.545095 7.484222 8.744524 29 C 6.293516 9.431199 12.304513 6.089757 7.842790 30 C 6.767552 10.322412 13.489061 7.286219 8.801443 31 C 8.192397 11.712852 14.749169 8.511258 10.037898 32 H 2.768474 2.335639 6.072308 3.304540 4.108584 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951598 6.939527 2.532280 5.194759 36 H 4.783734 3.902348 5.447988 3.104776 5.175962 37 H 3.818119 4.597138 7.066980 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937093 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458153 42 H 5.871823 3.461619 6.134076 4.881019 2.132005 43 H 2.447238 6.817466 11.111314 6.188433 6.698280 44 H 8.013486 6.389354 7.120200 4.612277 3.131186 45 H 4.435789 8.692550 12.674606 7.055240 7.966022 46 H 4.905847 7.453342 10.162608 3.997393 6.046983 47 H 6.778647 10.853225 14.536702 8.521241 9.645777 48 H 7.116990 9.911689 12.426781 6.247267 8.153906 6 7 8 9 10 6 N 0.000000 7 N 5.082034 0.000000 8 N 6.953508 2.254588 0.000000 9 N 7.612265 10.682323 12.665974 0.000000 10 C 3.231406 2.975143 4.500262 10.384961 0.000000 11 C 2.496325 4.452799 5.943368 10.050964 1.562185 12 C 3.578360 2.428357 3.609010 10.427776 1.547233 13 C 4.673094 3.425791 4.413727 11.829573 1.535099 14 C 3.026474 5.382754 7.028212 10.101644 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522447 4.315645 4.695327 12.928533 2.577940 17 C 5.502029 3.708720 4.733290 12.225794 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442052 19 C 6.853257 5.239069 5.248139 14.226298 3.868046 20 C 6.837350 4.737828 5.279651 13.580012 3.844457 21 C 6.049370 2.198897 1.323978 12.262048 3.605418 22 C 2.314934 6.472794 7.941880 7.775208 4.817182 23 C 7.397789 5.390299 5.499145 14.499889 4.333218 24 C 2.453921 6.697901 8.592386 5.395663 5.551377 25 C 6.390928 1.323776 1.353400 11.713756 4.126992 26 C 3.744089 7.869201 9.650883 4.833085 6.837451 27 C 2.830057 6.511853 8.586844 4.834392 5.615299 28 C 4.878652 8.728034 10.575631 3.510943 7.937038 29 C 4.215342 7.521640 9.610476 3.512008 6.907438 30 C 5.072482 8.577203 10.561813 2.592093 7.972800 31 C 6.467294 9.708459 11.697465 1.163263 9.290398 32 H 3.329280 4.968003 6.101488 10.939752 2.143730 33 H 2.956694 2.732893 4.161228 9.451445 2.160266 34 H 4.061694 3.303249 3.920119 11.111788 2.194169 35 H 2.797758 5.289830 7.174567 9.319127 2.831703 36 H 4.064221 5.509605 6.985310 11.066972 2.767778 37 H 3.259651 6.386861 7.987360 10.143916 3.502204 38 H 3.785932 1.919978 4.054047 9.718782 1.934198 39 H 5.275933 3.553409 4.964695 11.525928 2.708999 40 H 7.584331 6.075594 5.804476 15.064482 4.730885 41 H 7.579726 5.313029 5.865507 13.991209 4.713961 42 H 6.402698 3.228132 2.152452 12.870191 4.015215 43 H 3.358863 7.333003 8.684137 7.746893 5.836770 44 H 7.093246 2.103200 2.150051 11.871253 4.960903 45 H 4.108004 8.274655 9.898282 5.633974 7.127678 46 H 2.448951 5.779024 7.937076 5.653882 4.836758 47 H 5.845273 9.672647 11.442614 3.493067 8.914852 48 H 4.844353 7.665646 9.815267 3.495149 7.235755 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840979 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631222 6.127587 5.436769 22 C 3.914509 4.585310 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570810 7.049673 5.332996 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704345 8.343388 6.610283 4.731303 27 C 5.221575 5.827116 7.066218 5.376345 4.121958 28 C 7.363542 7.833000 9.447710 7.685373 5.978774 29 C 6.584058 7.093841 8.336227 6.648802 5.507580 30 C 7.546184 8.008583 9.450227 7.707418 6.308817 31 C 8.920648 9.330606 10.749539 9.013535 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128191 35 H 2.166450 4.186528 3.545135 1.090927 2.745893 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783998 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101407 2.874430 3.939332 6.406798 5.623074 43 H 4.948722 5.464041 7.198743 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982573 45 H 6.359232 6.877075 8.609978 6.919089 4.862492 46 H 4.568268 5.232697 6.222547 4.613643 3.713692 47 H 8.303208 8.732964 10.430744 8.661367 6.875695 48 H 7.046910 7.528481 8.586660 6.976504 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824349 0.000000 19 C 1.385280 2.783564 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309846 6.821773 4.537024 4.997880 22 C 6.661477 7.300768 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805588 1.470261 9.271655 9.174087 25 C 4.907325 4.345871 7.246303 5.580869 5.079932 26 C 9.131697 9.162859 2.511223 10.497467 10.528287 27 C 8.122982 7.588983 2.482009 9.424344 8.960040 28 C 10.328019 10.157968 3.780524 11.686258 11.536310 29 C 9.444115 8.757735 3.762024 10.728451 10.118442 30 C 10.474148 9.982421 4.273626 11.797280 11.356351 31 C 11.819735 11.200308 5.702437 13.128431 12.564517 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123966 4.788852 4.170149 5.118786 35 H 4.556739 3.846058 4.094837 5.575698 4.996026 36 H 3.357629 3.005542 5.346653 4.139244 3.846870 37 H 4.534873 4.633542 4.297253 5.496374 5.577599 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706033 4.802246 7.096302 4.396611 5.369699 43 H 7.580028 8.340404 2.220076 8.921443 9.592405 44 H 5.794191 4.896808 7.949798 6.364289 5.537627 45 H 9.253803 9.553517 2.745286 10.622315 10.893364 46 H 7.362256 6.631101 2.669138 8.618329 7.990162 47 H 11.258323 11.187206 4.656185 12.625495 12.564440 48 H 9.784765 8.841074 4.629541 11.014238 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877102 0.000000 23 C 5.075060 8.853521 0.000000 24 C 7.810685 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632440 7.934557 0.000000 26 C 8.856240 3.028204 11.109424 1.403498 9.053983 27 C 7.969898 3.776494 9.769575 1.403040 7.738180 28 C 9.891184 4.411627 12.214528 2.425657 9.875095 29 C 9.103126 4.958788 11.004305 2.426308 8.679192 30 C 10.008101 5.219718 12.172680 2.803571 9.708964 31 C 11.232501 6.624900 13.443414 4.232401 10.783100 32 H 4.949731 4.212606 4.840848 5.688375 6.038141 33 H 3.200442 3.825928 6.132690 4.648759 3.870787 34 H 2.647583 4.610455 5.110172 6.051149 4.137416 35 H 6.406699 4.867427 5.732649 4.897983 6.524118 36 H 6.152940 5.780640 4.320494 6.397100 6.580596 37 H 7.008957 4.632463 5.935247 5.357785 7.592185 38 H 3.678261 5.671206 5.128457 5.624171 3.141222 39 H 4.690866 7.285082 3.373465 7.429858 4.283895 40 H 5.049442 8.513262 2.162546 9.985744 6.330020 41 H 5.781470 9.439144 2.145188 9.847411 5.545498 42 H 1.081154 6.944897 5.170809 8.200649 3.149823 43 H 7.614237 1.080627 9.824745 2.948849 8.471834 44 H 3.135867 8.483307 6.223466 8.496756 1.081442 45 H 9.012248 2.731842 11.352533 2.165179 9.437332 46 H 7.364648 4.040699 8.865446 2.146876 7.026009 47 H 10.744798 5.071702 13.204323 3.408799 10.789309 48 H 9.427075 5.900528 11.158080 3.409678 8.775968 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809050 6.141430 8.077004 7.520685 8.393764 33 H 5.727745 4.960273 6.829726 6.197986 7.037615 34 H 7.077628 6.511641 8.297110 7.818502 8.630006 35 H 6.236099 4.686392 7.176647 5.873428 7.026261 36 H 7.691768 6.364638 8.751146 7.605345 8.718686 37 H 6.518131 5.549341 7.615856 6.801279 7.744496 38 H 6.947425 5.280470 7.802312 6.356137 7.549514 39 H 8.816791 7.033961 9.704064 8.110295 9.394679 40 H 11.152609 10.246977 12.390323 11.578504 12.591277 41 H 11.227045 9.502894 12.162336 10.583595 11.874611 42 H 9.177469 8.521188 10.292794 9.710305 10.540663 43 H 2.921150 4.322645 4.257229 5.323289 5.301071 44 H 9.614907 8.149983 10.323741 8.968892 10.031437 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354977 3.255478 0.000000 34 H 9.991101 2.608152 1.779345 0.000000 35 H 8.268174 3.059467 4.258613 4.745710 0.000000 36 H 9.998107 2.498180 4.714950 4.529436 1.776222 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486849 39 H 10.543844 4.313183 4.529720 4.582422 3.541089 40 H 13.949171 4.494019 6.149578 4.651186 6.446167 41 H 13.019944 5.800370 6.602956 6.118750 5.556938 42 H 11.811246 4.913820 3.583904 2.548084 6.842508 43 H 6.635640 5.145358 4.667424 5.392690 5.923643 44 H 11.008148 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918569 7.088649 6.704776 46 H 4.597874 5.574036 4.486500 6.014013 3.823005 47 H 2.675311 8.954793 7.711356 9.131655 8.198085 48 H 2.675983 8.049679 6.697051 8.348061 6.086814 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160633 4.704100 2.417849 0.000000 40 H 4.943009 6.141596 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419911 7.186387 4.509242 5.359051 4.690390 43 H 6.815656 5.592481 6.666632 8.346206 9.352675 44 H 7.264371 8.337993 3.665572 4.669480 7.148534 45 H 8.005270 6.735983 7.466498 9.319495 11.188404 46 H 5.530235 4.930946 4.381880 6.019725 9.493511 47 H 9.738514 8.532600 8.828251 10.760034 13.291492 48 H 7.848816 7.210258 6.450168 8.087615 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609225 0.000000 44 H 5.814442 4.166836 9.292448 0.000000 45 H 11.663851 9.210655 2.258230 10.080958 0.000000 46 H 8.486115 7.980006 4.793834 7.413031 4.297529 47 H 13.212371 11.098798 4.705960 11.244825 2.453100 48 H 10.529135 10.123546 6.345223 8.946828 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686943508 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3266 560. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3043 2005. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 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 0.000000583 -0.000002848 -0.000001945 2 9 0.000000373 -0.000002049 -0.000000447 3 9 -0.000000272 0.000001369 0.000000267 4 8 -0.000000249 0.000001364 0.000000575 5 7 0.000000123 -0.000000860 0.000002765 6 7 0.000000064 -0.000000249 -0.000001352 7 7 -0.000000181 0.000000357 0.000003535 8 7 0.000000040 -0.000000889 0.000004949 9 7 -0.000000340 0.000002059 -0.000000591 10 6 -0.000000033 0.000000103 0.000000173 11 6 0.000000107 -0.000000352 -0.000001463 12 6 0.000000178 -0.000001171 0.000001274 13 6 -0.000000089 0.000000413 0.000000226 14 6 -0.000000124 0.000000986 -0.000002536 15 6 0.000000213 -0.000000973 -0.000001552 16 6 0.000000153 -0.000000645 -0.000000076 17 6 -0.000000351 0.000001848 0.000000507 18 6 0.000000272 -0.000001137 -0.000001475 19 6 0.000000057 -0.000000369 -0.000000082 20 6 -0.000000403 0.000002192 0.000000537 21 6 0.000000218 -0.000001656 0.000003668 22 6 0.000000493 -0.000002584 -0.000001861 23 6 -0.000000190 0.000001066 0.000000267 24 6 0.000000104 -0.000000471 -0.000001330 25 6 -0.000000164 0.000000307 0.000004809 26 6 0.000000280 -0.000001285 -0.000001583 27 6 -0.000000149 0.000001024 -0.000000877 28 6 0.000000151 -0.000000633 -0.000001445 29 6 -0.000000249 0.000001674 -0.000000643 30 6 -0.000000093 0.000000855 -0.000000968 31 6 -0.000000348 0.000001483 -0.000000687 32 1 0.000000261 -0.000001208 -0.000001822 33 1 0.000000215 -0.000001335 0.000001312 34 1 0.000000380 -0.000002230 0.000000931 35 1 -0.000000282 0.000001858 -0.000002220 36 1 -0.000000203 0.000001437 -0.000002522 37 1 -0.000000026 0.000000637 -0.000003691 38 1 -0.000000304 0.000001412 0.000001680 39 1 -0.000000509 0.000002704 0.000000738 40 1 0.000000236 -0.000001237 -0.000000309 41 1 -0.000000618 0.000003297 0.000000806 42 1 0.000000395 -0.000002664 0.000003369 43 1 0.000000679 -0.000003494 -0.000002036 44 1 -0.000000348 0.000001153 0.000005652 45 1 0.000000489 -0.000002438 -0.000001955 46 1 -0.000000290 0.000001650 -0.000000664 47 1 0.000000265 -0.000001291 -0.000001600 48 1 -0.000000514 0.000002818 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000014 Search for a local minimum. Step number 239 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 239 DE= 4.55D-12 DEPred=-1.61D-11 R=-2.83D-01 Trust test=-2.83D-01 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.85957433D-13. 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=T Rises=F RFO-DIIS coefs: 0.69298 0.30702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 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2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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-0.00000 0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.148848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717540 2.571034 2 9 0 -3.569023 -1.119701 1.742115 3 9 0 -7.011744 -1.113245 -1.426515 4 8 0 -0.871375 0.273071 -1.265548 5 7 0 -2.120334 2.042580 0.712822 6 7 0 1.547398 -1.021879 0.237515 7 7 0 -1.811954 2.737054 -0.404594 8 7 0 -3.473020 3.764846 0.721315 9 7 0 8.646055 0.961550 -1.665550 10 6 0 -1.558781 -0.215587 -0.141353 11 6 0 -0.888444 -1.567464 0.262996 12 6 0 -1.430078 0.804261 1.015054 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806240 -2.524834 -0.929122 15 6 0 0.476070 -1.387611 0.873744 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518170 -0.259371 -1.770198 18 6 0 2.649625 -0.972638 1.061987 19 6 0 -5.304878 -1.123492 0.181520 20 6 0 -4.850656 -0.472848 -2.110422 21 6 0 -3.111919 2.667142 1.367511 22 6 0 2.402368 -1.318557 2.368225 23 6 0 -5.723342 -0.901795 -1.122337 24 6 0 3.944637 -0.566128 0.496866 25 6 0 -2.653398 3.757819 -0.355653 26 6 0 5.123522 -0.588454 1.258141 27 6 0 4.012542 -0.142344 -0.838917 28 6 0 6.332664 -0.196576 0.707989 29 6 0 5.216846 0.251256 -1.400590 30 6 0 6.386795 0.227267 -0.628476 31 6 0 7.632067 0.631917 -1.200415 32 1 0 -1.531290 -2.011220 1.029341 33 1 0 -0.370855 1.027310 1.166618 34 1 0 -1.849760 0.411549 1.941051 35 1 0 -0.150372 -2.115429 -1.698761 36 1 0 -1.797038 -2.688992 -1.360409 37 1 0 -0.407147 -3.490116 -0.606784 38 1 0 -1.063172 1.229319 -1.327837 39 1 0 -2.812913 0.067727 -2.525795 40 1 0 -5.990691 -1.460198 0.949696 41 1 0 -5.210849 -0.312615 -3.120348 42 1 0 -3.526582 2.297223 2.294931 43 1 0 3.085494 -1.356985 3.204656 44 1 0 -2.666593 4.519258 -1.123476 45 1 0 5.103896 -0.920145 2.290964 46 1 0 3.102754 -0.125607 -1.428296 47 1 0 7.237923 -0.218715 1.305251 48 1 0 5.258022 0.578612 -2.434088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751022 4.678951 0.000000 4 O 4.616134 4.273542 6.296977 0.000000 5 N 5.081990 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333963 8.719877 3.128347 4.803028 7 N 5.937855 4.750812 6.550339 2.774373 1.351300 8 N 7.162859 4.990997 6.397774 4.786301 2.189984 9 N 9.353281 12.851145 15.796474 9.550679 11.078827 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832682 6.107908 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143440 5.873026 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636241 11.137370 5.196569 6.605745 25 C 7.079820 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722202 12.439753 6.561251 7.726135 27 C 4.975674 8.068277 11.082545 4.920084 6.692829 28 C 6.079267 9.998249 13.545095 7.484222 8.744542 29 C 6.293515 9.431204 12.304509 6.089757 7.842803 30 C 6.767552 10.322420 13.489058 7.286219 8.801460 31 C 8.192396 11.712860 14.749167 8.511259 10.037917 32 H 2.768475 2.335639 6.072311 3.304541 4.108582 33 H 3.280470 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951594 6.939519 2.532281 5.194759 36 H 4.783736 3.902341 5.447982 3.104781 5.175962 37 H 3.818125 4.597136 7.066978 3.848513 5.940294 38 H 5.212529 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871821 3.461615 6.134070 4.881018 2.132005 43 H 2.447238 6.817473 11.111318 6.188426 6.698278 44 H 8.013478 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692560 12.674608 7.055240 7.966039 46 H 4.905847 7.453345 10.162603 3.997391 6.046989 47 H 6.778647 10.853235 14.536703 8.521242 9.645797 48 H 7.116990 9.911694 12.426775 6.247267 8.153918 6 7 8 9 10 6 N 0.000000 7 N 5.082040 0.000000 8 N 6.953516 2.254588 0.000000 9 N 7.612265 10.682340 12.666001 0.000000 10 C 3.231408 2.975144 4.500261 10.384966 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578368 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413725 11.829575 1.535099 14 C 3.026471 5.382756 7.028210 10.101638 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928537 2.577940 17 C 5.502028 3.708721 4.733286 12.225792 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239071 5.248136 14.226300 3.868046 20 C 6.837348 4.737830 5.279647 13.580008 3.844457 21 C 6.049380 2.198897 1.323978 12.262074 3.605417 22 C 2.314934 6.472790 7.941881 7.775208 4.817180 23 C 7.397789 5.390300 5.499141 14.499887 4.333218 24 C 2.453921 6.697909 8.592400 5.395663 5.551379 25 C 6.390934 1.323776 1.353400 11.713778 4.126992 26 C 3.744089 7.869213 9.650903 4.833085 6.837455 27 C 2.830058 6.511861 8.586856 4.834392 5.615301 28 C 4.878652 8.728048 10.575655 3.510943 7.937043 29 C 4.215342 7.521651 9.610492 3.512008 6.907441 30 C 5.072482 8.577217 10.561835 2.592093 7.972804 31 C 6.467294 9.708474 11.697489 1.163263 9.290402 32 H 3.329280 4.968002 6.101486 10.939751 2.143730 33 H 2.956705 2.732892 4.161228 9.451464 2.160266 34 H 4.061703 3.303249 3.920119 11.111805 2.194169 35 H 2.797756 5.289831 7.174566 9.319121 2.831702 36 H 4.064219 5.509608 6.985307 11.066967 2.767779 37 H 3.259645 6.386863 7.987359 10.143904 3.502204 38 H 3.785933 1.919979 4.054046 9.718788 1.934199 39 H 5.275930 3.553409 4.964690 11.525923 2.708999 40 H 7.584333 6.075596 5.804473 15.064485 4.730885 41 H 7.579723 5.313030 5.865502 13.991202 4.713961 42 H 6.402708 3.228132 2.152452 12.870219 4.015213 43 H 3.358863 7.332997 8.684137 7.746893 5.836768 44 H 7.093251 2.103200 2.150051 11.871274 4.960903 45 H 4.108003 8.274668 9.898304 5.633974 7.127681 46 H 2.448952 5.779027 7.937081 5.653882 4.836759 47 H 5.845272 9.672663 11.442641 3.493067 8.914857 48 H 4.844354 7.665656 9.815281 3.495148 7.235758 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821706 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570821 7.049674 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704358 8.343391 6.610277 4.731303 27 C 5.221575 5.827125 7.066218 5.376343 4.121958 28 C 7.363541 7.833015 9.447712 7.685367 5.978774 29 C 6.584058 7.093853 8.336227 6.648798 5.507580 30 C 7.546183 8.008597 9.450229 7.707412 6.308817 31 C 8.920647 9.330621 10.749541 9.013529 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128195 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939327 6.406795 5.623077 43 H 4.948722 5.464040 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359231 6.877089 8.609981 6.919082 4.862491 46 H 4.568269 5.232703 6.222545 4.613643 3.713693 47 H 8.303207 8.732980 10.430748 8.661360 6.875694 48 H 7.046910 7.528491 8.586659 6.976501 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309841 6.821783 4.537020 4.997875 22 C 6.661480 7.300766 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805586 1.470261 9.271657 9.174084 25 C 4.907325 4.345870 7.246307 5.580869 5.079931 26 C 9.131702 9.162858 2.511223 10.497472 10.528285 27 C 8.122984 7.588980 2.482009 9.424344 8.960035 28 C 10.328024 10.157966 3.780524 11.686262 11.536308 29 C 9.444117 8.757731 3.762024 10.728452 10.118437 30 C 10.474151 9.982419 4.273626 11.797282 11.356347 31 C 11.819739 11.200305 5.702437 13.128433 12.564513 32 H 2.737831 3.854100 4.308105 3.968227 4.821087 33 H 4.139578 4.492886 3.624091 5.471833 5.749615 34 H 2.893107 4.123966 4.788861 4.170149 5.118786 35 H 4.556734 3.846053 4.094836 5.575691 4.996019 36 H 3.357623 3.005542 5.346651 4.139236 3.846868 37 H 4.534871 4.633542 4.297249 5.496371 5.577598 38 H 4.024287 2.904978 4.934037 5.079956 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706027 4.802241 7.096314 4.396606 5.369693 43 H 7.580032 8.340402 2.220076 8.921447 9.592404 44 H 5.794191 4.896807 7.949801 6.364290 5.537627 45 H 9.253809 9.553517 2.745285 10.622321 10.893364 46 H 7.362256 6.631096 2.669138 8.618327 7.990156 47 H 11.258329 11.187206 4.656185 12.625500 12.564439 48 H 9.784766 8.841070 4.629541 11.014237 10.168367 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810700 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632439 7.934568 0.000000 26 C 8.856260 3.028204 11.109425 1.403498 9.053999 27 C 7.969911 3.776494 9.769572 1.403040 7.738189 28 C 9.891207 4.411627 12.214529 2.425657 9.875114 29 C 9.103142 4.958787 11.004302 2.426308 8.679206 30 C 10.008123 5.219718 12.172679 2.803571 9.708982 31 C 11.232525 6.624900 13.443412 4.232401 10.783120 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648772 3.870787 34 H 2.647582 4.610459 5.110172 6.051162 4.137416 35 H 6.406697 4.867428 5.732641 4.897980 6.524118 36 H 6.152937 5.780641 4.320488 6.397097 6.580597 37 H 7.008955 4.632464 5.935245 5.357778 7.592185 38 H 3.678260 5.671200 5.128457 5.624172 3.141222 39 H 4.690862 7.285078 3.373465 7.429854 4.283893 40 H 5.049439 8.513268 2.162547 9.985748 6.330020 41 H 5.781465 9.439143 2.145188 9.847407 5.545496 42 H 1.081154 6.944903 5.170802 8.200666 3.149823 43 H 7.614238 1.080627 9.824748 2.948849 8.471830 44 H 3.135867 8.483303 6.223466 8.496765 1.081442 45 H 9.012270 2.731842 11.352536 2.165179 9.437348 46 H 7.364655 4.040699 8.865442 2.146876 7.026012 47 H 10.744825 5.071702 13.204324 3.408799 10.789330 48 H 9.427090 5.900528 11.158076 3.409678 8.775979 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727761 4.960286 6.829744 6.198001 7.037633 34 H 7.077643 6.511652 8.297127 7.818515 8.630022 35 H 6.236095 4.686390 7.176642 5.873425 7.026257 36 H 7.691763 6.364636 8.751140 7.605342 8.718682 37 H 6.518121 5.549335 7.615845 6.801271 7.744486 38 H 6.947428 5.280471 7.802317 6.356140 7.549518 39 H 8.816788 7.033955 9.704061 8.110289 9.394674 40 H 11.152615 10.246978 12.390328 11.578506 12.591280 41 H 11.227042 9.502887 12.162332 10.583588 11.874605 42 H 9.177492 8.521202 10.292820 9.710324 10.540687 43 H 2.921151 4.322645 4.257229 5.323288 5.301070 44 H 9.614921 8.149991 10.323758 8.968904 10.031453 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354996 3.255475 0.000000 34 H 9.991117 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258617 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776222 37 H 9.053868 2.475426 4.853186 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313185 4.529720 4.582422 3.541085 40 H 13.949174 4.494021 6.149578 4.651186 6.446161 41 H 13.019938 5.800373 6.602955 6.118750 5.556930 42 H 11.811272 4.913816 3.583906 2.548084 6.842505 43 H 6.635639 5.145359 4.667420 5.392693 5.923645 44 H 11.008167 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918584 7.088666 6.704770 46 H 4.597874 5.574037 4.486509 6.014020 3.823005 47 H 2.675311 8.954792 7.711375 9.131673 8.198079 48 H 2.675982 8.049679 6.697065 8.348073 6.086812 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160637 4.704101 2.417849 0.000000 40 H 4.943000 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359046 4.690384 43 H 6.815657 5.592483 6.666625 8.346202 9.352681 44 H 7.264374 8.337994 3.665573 4.669478 7.148535 45 H 8.005263 6.735971 7.466501 9.319492 11.188411 46 H 5.530236 4.930945 4.381878 6.019718 9.493510 47 H 9.738507 8.532587 8.828257 10.760031 13.291498 48 H 7.848814 7.210252 6.450171 8.087608 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.484546 7.609231 0.000000 44 H 5.814441 4.166836 9.292441 0.000000 45 H 11.663849 9.210680 2.258232 10.080973 0.000000 46 H 8.486107 7.980014 4.793833 7.413033 4.297529 47 H 13.212368 11.098828 4.705960 11.244845 2.453100 48 H 10.529126 10.123562 6.345222 8.946838 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739910 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685354771 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2923 1151. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 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 0.000000572 -0.000002866 -0.000001970 2 9 0.000000390 -0.000002044 -0.000000437 3 9 -0.000000248 0.000001373 0.000000287 4 8 -0.000000257 0.000001353 0.000000558 5 7 0.000000064 -0.000000895 0.000002806 6 7 0.000000159 -0.000000221 -0.000001375 7 7 -0.000000121 0.000000378 0.000003473 8 7 0.000000069 -0.000000924 0.000004979 9 7 -0.000000368 0.000002055 -0.000000565 10 6 -0.000000023 0.000000075 0.000000184 11 6 0.000000060 -0.000000313 -0.000001478 12 6 0.000000168 -0.000001187 0.000001291 13 6 -0.000000087 0.000000425 0.000000181 14 6 -0.000000117 0.000000969 -0.000002548 15 6 0.000000199 -0.000001006 -0.000001472 16 6 0.000000088 -0.000000668 -0.000000078 17 6 -0.000000342 0.000001843 0.000000529 18 6 0.000000205 -0.000001137 -0.000001500 19 6 0.000000101 -0.000000360 -0.000000063 20 6 -0.000000424 0.000002184 0.000000559 21 6 0.000000217 -0.000001600 0.000003703 22 6 0.000000539 -0.000002585 -0.000001860 23 6 -0.000000208 0.000001075 0.000000236 24 6 0.000000119 -0.000000472 -0.000001315 25 6 -0.000000210 0.000000303 0.000004809 26 6 0.000000244 -0.000001293 -0.000001576 27 6 -0.000000178 0.000001006 -0.000000864 28 6 0.000000144 -0.000000667 -0.000001298 29 6 -0.000000366 0.000001667 -0.000000722 30 6 -0.000000165 0.000000842 -0.000000922 31 6 -0.000000138 0.000001544 -0.000000811 32 1 0.000000258 -0.000001199 -0.000001826 33 1 0.000000213 -0.000001319 0.000001313 34 1 0.000000387 -0.000002226 0.000000921 35 1 -0.000000280 0.000001862 -0.000002217 36 1 -0.000000200 0.000001439 -0.000002520 37 1 -0.000000028 0.000000638 -0.000003684 38 1 -0.000000292 0.000001430 0.000001678 39 1 -0.000000505 0.000002697 0.000000737 40 1 0.000000225 -0.000001234 -0.000000320 41 1 -0.000000621 0.000003299 0.000000794 42 1 0.000000413 -0.000002657 0.000003346 43 1 0.000000673 -0.000003495 -0.000002043 44 1 -0.000000341 0.000001143 0.000005642 45 1 0.000000490 -0.000002422 -0.000001959 46 1 -0.000000272 0.000001641 -0.000000666 47 1 0.000000288 -0.000001271 -0.000001601 48 1 -0.000000495 0.000002822 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000017 Search for a local minimum. Step number 240 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 240 DE= 7.73D-12 DEPred=-1.15D-12 R=-6.73D+00 Trust test=-6.73D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.91756204D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 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2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.581759D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749363 -1.717574 2.571021 2 9 0 -3.569017 -1.119696 1.742119 3 9 0 -7.011754 -1.113227 -1.426493 4 8 0 -0.871378 0.273060 -1.265560 5 7 0 -2.120318 2.042577 0.712816 6 7 0 1.547394 -1.021883 0.237511 7 7 0 -1.811944 2.737047 -0.404604 8 7 0 -3.472992 3.764852 0.721319 9 7 0 8.646047 0.961584 -1.665531 10 6 0 -1.558780 -0.215593 -0.141361 11 6 0 -0.888447 -1.567473 0.262986 12 6 0 -1.430066 0.804255 1.015044 13 6 0 -3.037045 -0.461439 -0.474263 14 6 0 -0.806245 -2.524842 -0.929134 15 6 0 0.476067 -1.387626 0.873735 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518178 -0.259372 -1.770196 18 6 0 2.649621 -0.972649 1.061983 19 6 0 -5.304880 -1.123481 0.181533 20 6 0 -4.850666 -0.472843 -2.110412 21 6 0 -3.111892 2.667147 1.367513 22 6 0 2.402364 -1.318586 2.368217 23 6 0 -5.723350 -0.901784 -1.122322 24 6 0 3.944632 -0.566129 0.496868 25 6 0 -2.653381 3.757817 -0.355657 26 6 0 5.123511 -0.588425 1.258153 27 6 0 4.012543 -0.142364 -0.838921 28 6 0 6.332652 -0.196539 0.708006 29 6 0 5.216845 0.251244 -1.400590 30 6 0 6.386789 0.227284 -0.628466 31 6 0 7.632060 0.631943 -1.200400 32 1 0 -1.531295 -2.011228 1.029330 33 1 0 -0.370842 1.027299 1.166603 34 1 0 -1.849745 0.411545 1.941044 35 1 0 -0.150373 -2.115438 -1.698771 36 1 0 -1.797043 -2.688993 -1.360423 37 1 0 -0.407159 -3.490127 -0.606796 38 1 0 -1.063172 1.229309 -1.327849 39 1 0 -2.812923 0.067722 -2.525797 40 1 0 -5.990691 -1.460182 0.949713 41 1 0 -5.210864 -0.312610 -3.120337 42 1 0 -3.526549 2.297233 2.294938 43 1 0 3.085491 -1.357025 3.204647 44 1 0 -2.666578 4.519255 -1.123482 45 1 0 5.103881 -0.920096 2.290983 46 1 0 3.102760 -0.125649 -1.428308 47 1 0 7.237906 -0.218654 1.305276 48 1 0 5.258026 0.578584 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437673 0.000000 3 F 8.751017 4.678951 0.000000 4 O 4.616144 4.273542 6.296977 0.000000 5 N 5.082001 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333955 8.719878 3.128348 4.803014 7 N 5.937869 4.750809 6.550335 2.774373 1.351300 8 N 7.162868 4.990998 6.397780 4.786303 2.189985 9 N 9.353282 12.851132 15.796479 9.550676 11.078795 10 C 3.865293 2.899301 5.673820 1.405393 2.478764 11 C 2.834074 3.094155 6.368326 2.392552 3.840873 12 C 3.678396 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918842 14 C 3.914419 4.091813 6.383444 2.818808 5.028329 15 C 1.750525 4.145911 7.837972 3.024908 4.305043 16 C 5.229846 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257448 9.977697 4.400759 5.653832 19 C 6.535783 2.334237 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663985 21 C 5.965191 3.832685 6.107915 4.205310 1.342362 22 C 1.712523 6.007408 10.152223 5.143449 5.873025 23 C 7.496820 3.590774 1.340602 4.994238 5.001883 24 C 3.979659 7.636230 11.137371 5.196570 6.605725 25 C 7.079832 5.387875 6.623382 4.018332 2.089938 26 C 4.704442 8.722185 12.439751 6.561248 7.726100 27 C 4.975675 8.068271 11.082551 4.920089 6.692820 28 C 6.079267 9.998232 13.545094 7.484219 8.744504 29 C 6.293516 9.431197 12.304516 6.089759 7.842788 30 C 6.767552 10.322407 13.489062 7.286218 8.801431 31 C 8.192397 11.712847 14.749171 8.511257 10.037886 32 H 2.768473 2.335639 6.072306 3.304540 4.108584 33 H 3.280484 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381660 4.951601 6.939533 2.532280 5.194759 36 H 4.783732 3.902352 5.447992 3.104773 5.175962 37 H 3.818115 4.597139 7.066982 3.848512 5.940294 38 H 5.212542 4.606711 6.393969 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937090 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458153 42 H 5.871824 3.461621 6.134081 4.881020 2.132005 43 H 2.447238 6.817462 11.111312 6.188437 6.698281 44 H 8.013491 6.389353 7.120198 4.612277 3.131186 45 H 4.435789 8.692540 12.674603 7.055235 7.965997 46 H 4.905847 7.453344 10.162613 3.997402 6.046996 47 H 6.778647 10.853215 14.536700 8.521236 9.645752 48 H 7.116990 9.911689 12.426785 6.247271 8.153911 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953502 2.254588 0.000000 9 N 7.612265 10.682312 12.665958 0.000000 10 C 3.231403 2.975142 4.500263 10.384958 0.000000 11 C 2.496325 4.452798 5.943369 10.050964 1.562185 12 C 3.578353 2.428357 3.609010 10.427766 1.547233 13 C 4.673093 3.425790 4.413729 11.829571 1.535099 14 C 3.026477 5.382753 7.028213 10.101647 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522446 4.315644 4.695328 12.928531 2.577940 17 C 5.502030 3.708719 4.733293 12.225795 2.548384 18 C 1.377346 5.984838 7.748959 6.865692 4.442050 19 C 6.853256 5.239068 5.248141 14.226296 3.868046 20 C 6.837351 4.737827 5.279654 13.580014 3.844457 21 C 6.049363 2.198897 1.323978 12.262032 3.605419 22 C 2.314933 6.472796 7.941878 7.775209 4.817182 23 C 7.397790 5.390297 5.499147 14.499890 4.333219 24 C 2.453921 6.697895 8.592376 5.395663 5.551375 25 C 6.390923 1.323776 1.353399 11.713742 4.126992 26 C 3.744090 7.869184 9.650859 4.833085 6.837446 27 C 2.830056 6.511858 8.586846 4.834392 5.615300 28 C 4.878652 8.728016 10.575606 3.510943 7.937033 29 C 4.215341 7.521641 9.610474 3.512008 6.907438 30 C 5.072482 8.577194 10.561799 2.592093 7.972797 31 C 6.467294 9.708448 11.697449 1.163263 9.290394 32 H 3.329281 4.968002 6.101488 10.939752 2.143730 33 H 2.956685 2.732893 4.161227 9.451433 2.160266 34 H 4.061687 3.303249 3.920119 11.111777 2.194168 35 H 2.797760 5.289830 7.174569 9.319130 2.831704 36 H 4.064223 5.509603 6.985311 11.066975 2.767777 37 H 3.259656 6.386861 7.987361 10.143924 3.502204 38 H 3.785931 1.919978 4.054048 9.718778 1.934198 39 H 5.275934 3.553409 4.964698 11.525930 2.708999 40 H 7.584330 6.075593 5.804477 15.064480 4.730885 41 H 7.579727 5.313028 5.865511 13.991213 4.713961 42 H 6.402690 3.228132 2.152452 12.870174 4.015216 43 H 3.358863 7.333008 8.684138 7.746894 5.836771 44 H 7.093241 2.103200 2.150051 11.871240 4.960903 45 H 4.108006 8.274632 9.898250 5.633974 7.127670 46 H 2.448949 5.779041 7.937091 5.653883 4.836763 47 H 5.845273 9.672623 11.442581 3.493067 8.914845 48 H 4.844352 7.665655 9.815274 3.495149 7.235757 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908204 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821713 4.490064 17 C 3.572176 3.639928 1.397055 3.632399 4.921109 18 C 3.675613 4.450106 5.912660 4.279820 2.220806 19 C 4.439442 4.407390 2.451824 4.840982 5.828229 20 C 4.746622 4.806242 2.442609 4.686519 6.173819 21 C 4.908736 2.534391 3.631225 6.127588 5.436768 22 C 3.914509 4.585309 6.196900 4.756338 2.439030 23 C 5.073314 5.090303 2.798235 5.181656 6.530931 24 C 4.941259 5.570803 7.049671 5.332999 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171915 6.704330 8.343384 6.610291 4.731304 27 C 5.221574 5.827115 7.066220 5.376342 4.121957 28 C 7.363543 7.832985 9.447706 7.685380 5.978774 29 C 6.584057 7.093839 8.336228 6.648800 5.507580 30 C 7.546184 8.008574 9.450225 7.707421 6.308817 31 C 8.920648 9.330596 10.749537 9.013538 7.719387 32 H 1.094283 2.817339 2.632474 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147215 2.575827 34 H 2.767036 1.089875 2.829398 4.236647 3.128189 35 H 2.166450 4.186528 3.545138 1.090927 2.745892 36 H 2.172283 4.240318 2.699052 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750276 39 H 3.762284 3.871993 2.130501 3.646570 4.948970 40 H 5.149369 5.092272 3.427713 5.616230 6.467611 41 H 5.630706 5.713423 3.427732 5.394072 7.032030 42 H 5.101408 2.874430 3.939335 6.406801 5.623071 43 H 4.948721 5.464042 7.198743 5.796340 3.499026 44 H 6.490939 4.461332 5.036471 7.288203 6.982573 45 H 6.359234 6.877055 8.609973 6.919101 4.862494 46 H 4.568266 5.232706 6.222552 4.613634 3.713691 47 H 8.303209 8.732944 10.430739 8.661377 6.875696 48 H 7.046908 7.528483 8.586663 6.976499 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645327 6.824350 0.000000 19 C 1.385280 2.783565 8.004500 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774566 4.309849 6.821766 4.537026 4.997883 22 C 6.661475 7.300768 1.373701 8.013817 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920397 7.805589 1.470261 9.271653 9.174088 25 C 4.907325 4.345872 7.246299 5.580868 5.079933 26 C 9.131692 9.162858 2.511224 10.497463 10.528286 27 C 8.122983 7.588987 2.482009 9.424345 8.960044 28 C 10.328014 10.157966 3.780524 11.686254 11.536309 29 C 9.444115 8.757738 3.762024 10.728452 10.118446 30 C 10.474145 9.982422 4.273627 11.797279 11.356353 31 C 11.819732 11.200309 5.702438 13.128429 12.564519 32 H 2.737828 3.854095 4.308105 3.968223 4.821082 33 H 4.139578 4.492887 3.624076 5.471832 5.749616 34 H 2.893106 4.123967 4.788845 4.170149 5.118786 35 H 4.556743 3.846062 4.094838 5.575703 4.996031 36 H 3.357633 3.005542 5.346654 4.139248 3.846871 37 H 4.534875 4.633543 4.297257 5.496375 5.577600 38 H 4.024287 2.904978 4.934040 5.079954 4.225499 39 H 3.352229 1.084116 6.617698 3.867615 2.148756 40 H 2.153070 3.866932 8.654783 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706036 4.802251 7.096293 4.396615 5.369704 43 H 7.580026 8.340405 2.220076 8.921440 9.592405 44 H 5.794190 4.896808 7.949795 6.364288 5.537627 45 H 9.253796 9.553514 2.745286 10.622309 10.893362 46 H 7.362260 6.631108 2.669138 8.618333 7.990169 47 H 11.258316 11.187204 4.656185 12.625489 12.564439 48 H 9.784767 8.841079 4.629541 11.014241 10.168379 21 22 23 24 25 21 C 0.000000 22 C 6.877099 0.000000 23 C 5.075063 8.853520 0.000000 24 C 7.810674 2.539041 9.808380 0.000000 25 C 2.090242 7.664850 5.632439 7.934550 0.000000 26 C 8.856216 3.028204 11.109422 1.403498 9.053963 27 C 7.969898 3.776495 9.769578 1.403040 7.738184 28 C 9.891160 4.411627 12.214526 2.425657 9.875074 29 C 9.103123 4.958788 11.004308 2.426309 8.679193 30 C 10.008087 5.219719 12.172681 2.803571 9.708953 31 C 11.232486 6.624901 13.443414 4.232401 10.783087 32 H 4.949732 4.212606 4.840847 5.688375 6.038141 33 H 3.200441 3.825928 6.132690 4.648749 3.870787 34 H 2.647583 4.610452 5.110172 6.051140 4.137416 35 H 6.406700 4.867426 5.732654 4.897985 6.524119 36 H 6.152942 5.780640 4.320497 6.397102 6.580595 37 H 7.008958 4.632463 5.935248 5.357791 7.592185 38 H 3.678262 5.671209 5.128456 5.624170 3.141222 39 H 4.690869 7.285084 3.373465 7.429860 4.283896 40 H 5.049444 8.513259 2.162546 9.985742 6.330019 41 H 5.781473 9.439145 2.145188 9.847414 5.545499 42 H 1.081154 6.944892 5.170814 8.200637 3.149823 43 H 7.614235 1.080627 9.824744 2.948849 8.471838 44 H 3.135867 8.483309 6.223465 8.496750 1.081442 45 H 9.012216 2.731841 11.352529 2.165179 9.437303 46 H 7.364660 4.040700 8.865451 2.146876 7.026026 47 H 10.744768 5.071701 13.204319 3.408799 10.789280 48 H 9.427079 5.900529 11.158085 3.409678 8.775977 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141429 8.077005 7.520684 8.393764 33 H 5.727727 4.960272 6.829708 6.197982 7.037604 34 H 7.077611 6.511639 8.297094 7.818498 8.629996 35 H 6.236107 4.686388 7.176654 5.873426 7.026264 36 H 7.691775 6.364635 8.751152 7.605343 8.718689 37 H 6.518146 5.549339 7.615870 6.801279 7.744504 38 H 6.947418 5.280475 7.802305 6.356140 7.549511 39 H 8.816791 7.033966 9.704064 8.110299 9.394681 40 H 11.152604 10.246977 12.390318 11.578505 12.591274 41 H 11.227046 9.502899 12.162337 10.583600 11.874615 42 H 9.177444 8.521186 10.292769 9.710301 10.540647 43 H 2.921149 4.322647 4.257229 5.323290 5.301072 44 H 9.614888 8.149989 10.323720 8.968894 10.031426 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354965 3.255479 0.000000 34 H 9.991090 2.608153 1.779345 0.000000 35 H 8.268176 3.059467 4.258611 4.745710 0.000000 36 H 9.998110 2.498181 4.714948 4.529437 1.776222 37 H 9.053887 2.475425 4.853184 4.878072 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486849 39 H 10.543847 4.313181 4.529720 4.582423 3.541092 40 H 13.949169 4.494018 6.149578 4.651186 6.446172 41 H 13.019948 5.800368 6.602956 6.118750 5.556943 42 H 11.811229 4.913821 3.583903 2.548084 6.842510 43 H 6.635641 5.145358 4.667426 5.392689 5.923641 44 H 11.008136 6.969266 4.765359 5.189588 7.119087 45 H 4.581514 6.841630 5.918545 7.088628 6.704787 46 H 4.597874 5.574034 4.486509 6.014019 3.822994 47 H 2.675311 8.954795 7.711334 9.131634 8.198094 48 H 2.675983 8.049677 6.697052 8.348062 6.086808 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986567 4.819060 0.000000 39 H 3.160631 4.704099 2.417849 0.000000 40 H 4.943014 6.141598 6.058142 4.950946 0.000000 41 H 4.516489 6.284114 4.774293 2.499650 4.300041 42 H 6.419915 7.186389 4.509243 5.359055 4.690394 43 H 6.815655 5.592480 6.666638 8.346208 9.352671 44 H 7.264370 8.337993 3.665572 4.669480 7.148533 45 H 8.005281 6.736004 7.466487 9.319493 11.188397 46 H 5.530227 4.930935 4.381894 6.019733 9.493514 47 H 9.738523 8.532618 8.828241 10.760032 13.291485 48 H 7.848811 7.210252 6.450175 8.087621 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484548 7.609221 0.000000 44 H 5.814442 4.166836 9.292453 0.000000 45 H 11.663850 9.210622 2.258227 10.080930 0.000000 46 H 8.486122 7.980016 4.793836 7.413050 4.297530 47 H 13.212371 11.098766 4.705959 11.244796 2.453100 48 H 10.529141 10.123549 6.345225 8.946839 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595340 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688038645 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2528 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2834 2651. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 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 0.000000595 -0.000002872 -0.000001918 2 9 0.000000379 -0.000002057 -0.000000402 3 9 -0.000000280 0.000001369 0.000000256 4 8 -0.000000296 0.000001396 0.000000619 5 7 0.000000087 -0.000000762 0.000002740 6 7 -0.000000054 -0.000000363 -0.000001317 7 7 -0.000000171 0.000000386 0.000003545 8 7 0.000000022 -0.000000906 0.000005015 9 7 -0.000000342 0.000002048 -0.000000595 10 6 -0.000000022 0.000000105 0.000000144 11 6 0.000000164 -0.000000383 -0.000001452 12 6 0.000000206 -0.000001203 0.000001246 13 6 -0.000000073 0.000000414 0.000000272 14 6 -0.000000136 0.000001033 -0.000002504 15 6 0.000000221 -0.000000867 -0.000001660 16 6 0.000000212 -0.000000616 -0.000000159 17 6 -0.000000360 0.000001856 0.000000505 18 6 0.000000339 -0.000001092 -0.000001492 19 6 -0.000000034 -0.000000375 -0.000000147 20 6 -0.000000375 0.000002194 0.000000537 21 6 0.000000176 -0.000001679 0.000003674 22 6 0.000000463 -0.000002571 -0.000001836 23 6 -0.000000169 0.000001044 0.000000327 24 6 0.000000105 -0.000000478 -0.000001341 25 6 -0.000000081 0.000000226 0.000004736 26 6 0.000000302 -0.000001268 -0.000001613 27 6 -0.000000146 0.000001014 -0.000000833 28 6 0.000000164 -0.000000592 -0.000001598 29 6 -0.000000138 0.000001687 -0.000000599 30 6 -0.000000060 0.000000838 -0.000000932 31 6 -0.000000463 0.000001461 -0.000000630 32 1 0.000000260 -0.000001236 -0.000001819 33 1 0.000000204 -0.000001326 0.000001314 34 1 0.000000369 -0.000002224 0.000000944 35 1 -0.000000292 0.000001846 -0.000002216 36 1 -0.000000207 0.000001427 -0.000002528 37 1 -0.000000017 0.000000631 -0.000003702 38 1 -0.000000282 0.000001408 0.000001660 39 1 -0.000000523 0.000002708 0.000000743 40 1 0.000000253 -0.000001239 -0.000000303 41 1 -0.000000613 0.000003296 0.000000817 42 1 0.000000386 -0.000002675 0.000003365 43 1 0.000000691 -0.000003493 -0.000002016 44 1 -0.000000355 0.000001166 0.000005661 45 1 0.000000482 -0.000002453 -0.000001940 46 1 -0.000000312 0.000001662 -0.000000671 47 1 0.000000240 -0.000001305 -0.000001615 48 1 -0.000000520 0.000002817 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005661 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 Search for a local minimum. Step number 241 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 241 DE= 4.55D-13 DEPred=-2.58D-12 R=-1.76D-01 Trust test=-1.76D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.51775448D-12. 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=T Rises=F RFO-DIIS coefs: 0.17827 0.82173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 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0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.159920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717558 2.571028 2 9 0 -3.569019 -1.119696 1.742119 3 9 0 -7.011750 -1.113237 -1.426500 4 8 0 -0.871377 0.273062 -1.265556 5 7 0 -2.120324 2.042579 0.712814 6 7 0 1.547396 -1.021882 0.237514 7 7 0 -1.811948 2.737049 -0.404605 8 7 0 -3.473002 3.764851 0.721311 9 7 0 8.646050 0.961574 -1.665537 10 6 0 -1.558781 -0.215591 -0.141358 11 6 0 -0.888446 -1.567469 0.262992 12 6 0 -1.430071 0.804259 1.015046 13 6 0 -3.037044 -0.461440 -0.474262 14 6 0 -0.806243 -2.524840 -0.929125 15 6 0 0.476068 -1.387619 0.873740 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518175 -0.259374 -1.770196 18 6 0 2.649622 -0.972644 1.061986 19 6 0 -5.304879 -1.123486 0.181529 20 6 0 -4.850662 -0.472849 -2.110415 21 6 0 -3.111902 2.667147 1.367507 22 6 0 2.402366 -1.318573 2.368222 23 6 0 -5.723347 -0.901791 -1.122327 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653387 3.757817 -0.355662 26 6 0 5.123518 -0.588453 1.258143 27 6 0 4.012539 -0.142339 -0.838914 28 6 0 6.332659 -0.196570 0.707995 29 6 0 5.216842 0.251267 -1.400584 30 6 0 6.386791 0.227279 -0.628469 31 6 0 7.632062 0.631935 -1.200405 32 1 0 -1.531293 -2.011224 1.029337 33 1 0 -0.370847 1.027305 1.166607 34 1 0 -1.849751 0.411549 1.941046 35 1 0 -0.150373 -2.115437 -1.698764 36 1 0 -1.797041 -2.688995 -1.360414 37 1 0 -0.407154 -3.490124 -0.606786 38 1 0 -1.063171 1.229310 -1.327846 39 1 0 -2.812920 0.067720 -2.525797 40 1 0 -5.990691 -1.460187 0.949708 41 1 0 -5.210858 -0.312617 -3.120341 42 1 0 -3.526562 2.297234 2.294931 43 1 0 3.085493 -1.357005 3.204653 44 1 0 -2.666583 4.519254 -1.123488 45 1 0 5.103893 -0.920148 2.290966 46 1 0 3.102752 -0.125603 -1.428294 47 1 0 7.237918 -0.218708 1.305257 48 1 0 5.258018 0.578627 -2.434081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719878 3.128347 4.803020 7 N 5.937865 4.750811 6.550337 2.774372 1.351300 8 N 7.162866 4.990998 6.397779 4.786302 2.189984 9 N 9.353281 12.851136 15.796477 9.550677 11.078806 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257452 9.977698 4.400758 5.653838 19 C 6.535785 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832684 6.107913 4.205309 1.342362 22 C 1.712523 6.007412 10.152224 5.143446 5.873026 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636234 11.137371 5.196570 6.605733 25 C 7.079828 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722194 12.439753 6.561253 7.726123 27 C 4.975674 8.068270 11.082548 4.920083 6.692813 28 C 6.079267 9.998240 13.545096 7.484223 8.744526 29 C 6.293515 9.431197 12.304512 6.089755 7.842784 30 C 6.767552 10.322412 13.489060 7.286218 8.801441 31 C 8.192396 11.712851 14.749169 8.511258 10.037897 32 H 2.768474 2.335638 6.072308 3.304540 4.108584 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418388 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951598 6.939527 2.532280 5.194759 36 H 4.783733 3.902348 5.447988 3.104776 5.175962 37 H 3.818118 4.597138 7.066980 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937093 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871824 3.461619 6.134077 4.881019 2.132005 43 H 2.447238 6.817466 11.111315 6.188433 6.698280 44 H 8.013487 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692552 12.674606 7.055242 7.966030 46 H 4.905847 7.453339 10.162607 3.997388 6.046973 47 H 6.778647 10.853226 14.536703 8.521243 9.645782 48 H 7.116990 9.911687 12.426779 6.247263 8.153897 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612266 10.682321 12.665971 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496325 4.452798 5.943368 10.050964 1.562185 12 C 3.578359 2.428357 3.609010 10.427775 1.547233 13 C 4.673094 3.425791 4.413728 11.829572 1.535099 14 C 3.026474 5.382754 7.028212 10.101645 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522447 4.315645 4.695327 12.928533 2.577940 17 C 5.502029 3.708720 4.733291 12.225794 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442052 19 C 6.853256 5.239069 5.248140 14.226297 3.868046 20 C 6.837350 4.737828 5.279652 13.580012 3.844457 21 C 6.049370 2.198897 1.323978 12.262046 3.605418 22 C 2.314934 6.472795 7.941880 7.775208 4.817182 23 C 7.397789 5.390299 5.499145 14.499889 4.333218 24 C 2.453921 6.697900 8.592385 5.395663 5.551377 25 C 6.390927 1.323776 1.353400 11.713753 4.126992 26 C 3.744089 7.869205 9.650887 4.833085 6.837452 27 C 2.830057 6.511847 8.586837 4.834392 5.615297 28 C 4.878652 8.728037 10.575634 3.510943 7.937039 29 C 4.215342 7.521633 9.610468 3.512008 6.907436 30 C 5.072482 8.577201 10.561811 2.592093 7.972799 31 C 6.467294 9.708456 11.697462 1.163263 9.290397 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956693 2.732893 4.161228 9.451444 2.160266 34 H 4.061694 3.303249 3.920119 11.111787 2.194169 35 H 2.797758 5.289830 7.174568 9.319128 2.831703 36 H 4.064221 5.509605 6.985310 11.066973 2.767778 37 H 3.259651 6.386861 7.987360 10.143917 3.502204 38 H 3.785932 1.919978 4.054047 9.718780 1.934198 39 H 5.275932 3.553409 4.964695 11.525927 2.708999 40 H 7.584331 6.075594 5.804476 15.064481 4.730885 41 H 7.579726 5.313029 5.865508 13.991209 4.713961 42 H 6.402697 3.228132 2.152452 12.870189 4.015215 43 H 3.358863 7.333003 8.684138 7.746893 5.836770 44 H 7.093245 2.103200 2.150051 11.871250 4.960903 45 H 4.108003 8.274663 9.898291 5.633974 7.127680 46 H 2.448951 5.779012 7.937063 5.653883 4.836754 47 H 5.845272 9.672652 11.442620 3.493067 8.914853 48 H 4.844354 7.665636 9.815255 3.495149 7.235752 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436769 22 C 3.914509 4.585310 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570810 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704348 8.343389 6.610281 4.731303 27 C 5.221575 5.827111 7.066217 5.376348 4.121958 28 C 7.363542 7.833002 9.447710 7.685372 5.978774 29 C 6.584058 7.093837 8.336225 6.648804 5.507580 30 C 7.546184 8.008582 9.450226 7.707418 6.308817 31 C 8.920648 9.330605 10.749538 9.013536 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128191 35 H 2.166450 4.186528 3.545135 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032030 42 H 5.101407 2.874430 3.939332 6.406799 5.623074 43 H 4.948722 5.464042 7.198743 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982573 45 H 6.359231 6.877080 8.609980 6.919085 4.862491 46 H 4.568269 5.232689 6.222544 4.613649 3.713693 47 H 8.303207 8.732967 10.430745 8.661365 6.875695 48 H 7.046910 7.528474 8.586657 6.976508 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824349 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309846 6.821773 4.537024 4.997881 22 C 6.661477 7.300768 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805588 1.470261 9.271654 9.174086 25 C 4.907325 4.345871 7.246302 5.580869 5.079932 26 C 9.131698 9.162860 2.511223 10.497468 10.528287 27 C 8.122981 7.588982 2.482009 9.424343 8.960039 28 C 10.328019 10.157968 3.780524 11.686259 11.536310 29 C 9.444113 8.757733 3.762024 10.728450 10.118441 30 C 10.474147 9.982421 4.273626 11.797280 11.356351 31 C 11.819734 11.200307 5.702437 13.128431 12.564516 32 H 2.737829 3.854097 4.308105 3.968224 4.821084 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123966 4.788852 4.170149 5.118786 35 H 4.556739 3.846058 4.094837 5.575698 4.996026 36 H 3.357629 3.005542 5.346653 4.139243 3.846870 37 H 4.534873 4.633542 4.297253 5.496374 5.577599 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706033 4.802247 7.096302 4.396612 5.369700 43 H 7.580029 8.340404 2.220076 8.921443 9.592405 44 H 5.794191 4.896808 7.949798 6.364289 5.537627 45 H 9.253804 9.553519 2.745285 10.622316 10.893365 46 H 7.362253 6.631098 2.669138 8.618327 7.990160 47 H 11.258324 11.187207 4.656185 12.625496 12.564441 48 H 9.784762 8.841072 4.629541 11.014236 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810684 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632440 7.934557 0.000000 26 C 8.856243 3.028204 11.109424 1.403498 9.053988 27 C 7.969892 3.776494 9.769574 1.403040 7.738173 28 C 9.891187 4.411627 12.214528 2.425657 9.875098 29 C 9.103119 4.958787 11.004304 2.426308 8.679185 30 C 10.008099 5.219718 12.172680 2.803571 9.708962 31 C 11.232499 6.624900 13.443414 4.232401 10.783098 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648759 3.870787 34 H 2.647583 4.610456 5.110172 6.051149 4.137416 35 H 6.406699 4.867427 5.732649 4.897983 6.524118 36 H 6.152941 5.780640 4.320494 6.397100 6.580596 37 H 7.008957 4.632463 5.935247 5.357785 7.592185 38 H 3.678261 5.671206 5.128457 5.624171 3.141222 39 H 4.690867 7.285082 3.373465 7.429858 4.283894 40 H 5.049443 8.513262 2.162546 9.985744 6.330020 41 H 5.781470 9.439145 2.145188 9.847411 5.545498 42 H 1.081154 6.944898 5.170810 8.200648 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471835 44 H 3.135867 8.483307 6.223466 8.496756 1.081442 45 H 9.012256 2.731842 11.352534 2.165179 9.437340 46 H 7.364637 4.040699 8.865444 2.146876 7.025996 47 H 10.744804 5.071702 13.204323 3.408799 10.789315 48 H 9.427065 5.900528 11.158079 3.409678 8.775956 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520686 8.393764 33 H 5.727749 4.960268 6.829729 6.197982 7.037614 34 H 7.077630 6.511637 8.297112 7.818499 8.630005 35 H 6.236098 4.686395 7.176646 5.873431 7.026262 36 H 7.691766 6.364640 8.751144 7.605348 8.718687 37 H 6.518128 5.549346 7.615854 6.801283 7.744497 38 H 6.947427 5.280466 7.802314 6.356133 7.549512 39 H 8.816792 7.033959 9.704065 8.110293 9.394679 40 H 11.152610 10.246975 12.390323 11.578503 12.591276 41 H 11.227046 9.502893 12.162336 10.583594 11.874611 42 H 9.177473 8.521182 10.292796 9.710300 10.540661 43 H 2.921150 4.322645 4.257229 5.323288 5.301070 44 H 9.614912 8.149976 10.323744 8.968884 10.031435 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354976 3.255478 0.000000 34 H 9.991100 2.608152 1.779345 0.000000 35 H 8.268175 3.059467 4.258613 4.745710 0.000000 36 H 9.998108 2.498180 4.714950 4.529436 1.776222 37 H 9.053880 2.475426 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596617 3.460217 3.486849 39 H 10.543844 4.313183 4.529720 4.582422 3.541089 40 H 13.949171 4.494019 6.149577 4.651186 6.446167 41 H 13.019944 5.800370 6.602956 6.118750 5.556937 42 H 11.811244 4.913820 3.583904 2.548084 6.842508 43 H 6.635639 5.145358 4.667424 5.392691 5.923643 44 H 11.008145 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918575 7.088655 6.704772 46 H 4.597874 5.574037 4.486490 6.014006 3.823011 47 H 2.675311 8.954793 7.711360 9.131658 8.198083 48 H 2.675983 8.049679 6.697043 8.348056 6.086819 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160634 4.704100 2.417849 0.000000 40 H 4.943008 6.141596 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509243 5.359051 4.690391 43 H 6.815656 5.592481 6.666632 8.346206 9.352675 44 H 7.264371 8.337993 3.665572 4.669479 7.148534 45 H 8.005266 6.735977 7.466502 9.319496 11.188405 46 H 5.530240 4.930955 4.381871 6.019722 9.493509 47 H 9.738511 8.532596 8.828254 10.760035 13.291492 48 H 7.848820 7.210264 6.450161 8.087612 11.922258 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609225 0.000000 44 H 5.814442 4.166836 9.292448 0.000000 45 H 11.663851 9.210663 2.258231 10.080967 0.000000 46 H 8.486113 7.979996 4.793834 7.413017 4.297529 47 H 13.212372 11.098803 4.705960 11.244831 2.453100 48 H 10.529133 10.123537 6.345223 8.946815 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687189738 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2065. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3448 3152. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2065. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 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 0.000000560 -0.000002853 -0.000001921 2 9 0.000000373 -0.000002054 -0.000000429 3 9 -0.000000249 0.000001373 0.000000276 4 8 -0.000000254 0.000001344 0.000000585 5 7 0.000000114 -0.000000886 0.000002816 6 7 0.000000054 -0.000000244 -0.000001322 7 7 -0.000000159 0.000000394 0.000003462 8 7 0.000000069 -0.000000953 0.000004965 9 7 -0.000000367 0.000002050 -0.000000581 10 6 -0.000000008 0.000000105 0.000000152 11 6 0.000000110 -0.000000362 -0.000001462 12 6 0.000000199 -0.000001207 0.000001270 13 6 -0.000000068 0.000000426 0.000000207 14 6 -0.000000119 0.000000991 -0.000002541 15 6 0.000000255 -0.000000961 -0.000001585 16 6 0.000000129 -0.000000650 -0.000000058 17 6 -0.000000372 0.000001848 0.000000484 18 6 0.000000235 -0.000001134 -0.000001529 19 6 0.000000047 -0.000000368 -0.000000094 20 6 -0.000000401 0.000002188 0.000000557 21 6 0.000000152 -0.000001573 0.000003664 22 6 0.000000509 -0.000002586 -0.000001855 23 6 -0.000000200 0.000001067 0.000000247 24 6 0.000000125 -0.000000470 -0.000001314 25 6 -0.000000177 0.000000317 0.000004831 26 6 0.000000262 -0.000001277 -0.000001594 27 6 -0.000000165 0.000001008 -0.000000863 28 6 0.000000137 -0.000000640 -0.000001395 29 6 -0.000000279 0.000001663 -0.000000671 30 6 -0.000000126 0.000000844 -0.000000952 31 6 -0.000000254 0.000001513 -0.000000726 32 1 0.000000259 -0.000001210 -0.000001813 33 1 0.000000224 -0.000001332 0.000001312 34 1 0.000000373 -0.000002229 0.000000938 35 1 -0.000000285 0.000001856 -0.000002216 36 1 -0.000000203 0.000001438 -0.000002520 37 1 -0.000000027 0.000000640 -0.000003690 38 1 -0.000000312 0.000001422 0.000001680 39 1 -0.000000504 0.000002707 0.000000744 40 1 0.000000237 -0.000001237 -0.000000308 41 1 -0.000000616 0.000003297 0.000000810 42 1 0.000000407 -0.000002667 0.000003358 43 1 0.000000682 -0.000003496 -0.000002029 44 1 -0.000000343 0.000001148 0.000005654 45 1 0.000000492 -0.000002426 -0.000001955 46 1 -0.000000283 0.000001641 -0.000000666 47 1 0.000000275 -0.000001277 -0.000001603 48 1 -0.000000502 0.000002813 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000010 Search for a local minimum. Step number 242 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 242 DE= -6.82D-12 DEPred=-1.16D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.26920570D-13. 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: 0.90501 0.09499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000935 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 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2.11027 A73 2.07330 -0.00000 -0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 -0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A78 2.09104 0.00000 -0.00000 0.00000 0.00000 2.09104 A79 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 0.00000 0.00000 2.09671 A84 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 -0.00000 -0.00000 -0.00000 0.00666 D2 3.12056 0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 0.00000 0.00000 0.00000 3.13422 D5 -2.80053 0.00000 -0.00000 0.00000 -0.00000 -2.80053 D6 -0.72125 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0.00565 -0.00000 -0.00000 -0.00000 -0.00000 0.00565 D25 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D26 0.00714 -0.00000 -0.00000 0.00000 0.00000 0.00714 D27 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13834 0.00000 -0.00000 0.00000 0.00000 3.13834 D30 -0.91888 -0.00000 0.00000 -0.00000 -0.00000 -0.91888 D31 1.25047 -0.00000 0.00000 -0.00000 -0.00000 1.25047 D32 -2.98444 -0.00000 0.00000 -0.00000 -0.00000 -2.98444 D33 -2.98909 -0.00000 0.00000 -0.00000 -0.00000 -2.98909 D34 -0.81974 -0.00000 0.00000 -0.00000 -0.00000 -0.81974 D35 1.22853 -0.00000 0.00000 -0.00000 -0.00000 1.22853 D36 1.17731 -0.00000 0.00000 -0.00000 -0.00000 1.17730 D37 -2.93653 -0.00000 0.00000 -0.00000 -0.00000 -2.93653 D38 -0.88826 -0.00000 0.00000 -0.00000 -0.00000 -0.88826 D39 1.15919 0.00000 0.00000 0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 0.00000 0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 0.00000 0.00000 -3.02539 D42 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-3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.406419D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717546 2.571031 2 9 0 -3.569022 -1.119700 1.742116 3 9 0 -7.011746 -1.113242 -1.426511 4 8 0 -0.871375 0.273070 -1.265550 5 7 0 -2.120332 2.042579 0.712822 6 7 0 1.547397 -1.021880 0.237514 7 7 0 -1.811953 2.737053 -0.404595 8 7 0 -3.473016 3.764847 0.721317 9 7 0 8.646055 0.961554 -1.665546 10 6 0 -1.558781 -0.215587 -0.141355 11 6 0 -0.888444 -1.567465 0.262994 12 6 0 -1.430076 0.804260 1.015052 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524835 -0.929125 15 6 0 0.476069 -1.387613 0.873742 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518172 -0.259371 -1.770198 18 6 0 2.649624 -0.972639 1.061986 19 6 0 -5.304878 -1.123490 0.181522 20 6 0 -4.850658 -0.472847 -2.110420 21 6 0 -3.111915 2.667142 1.367512 22 6 0 2.402367 -1.318562 2.368224 23 6 0 -5.723344 -0.901793 -1.122334 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653396 3.757819 -0.355652 26 6 0 5.123520 -0.588446 1.258144 27 6 0 4.012543 -0.142350 -0.838919 28 6 0 6.332661 -0.196568 0.707993 29 6 0 5.216847 0.251251 -1.400591 30 6 0 6.386795 0.227269 -0.628475 31 6 0 7.632067 0.631920 -1.200413 32 1 0 -1.531291 -2.011222 1.029338 33 1 0 -0.370853 1.027308 1.166616 34 1 0 -1.849757 0.411548 1.941050 35 1 0 -0.150372 -2.115429 -1.698764 36 1 0 -1.797038 -2.688992 -1.360412 37 1 0 -0.407149 -3.490117 -0.606787 38 1 0 -1.063172 1.229318 -1.327839 39 1 0 -2.812915 0.067727 -2.525795 40 1 0 -5.990691 -1.460195 0.949699 41 1 0 -5.210852 -0.312614 -3.120346 42 1 0 -3.526577 2.297224 2.294933 43 1 0 3.085493 -1.356992 3.204655 44 1 0 -2.666592 4.519258 -1.123476 45 1 0 5.103893 -0.920132 2.290969 46 1 0 3.102756 -0.125619 -1.428300 47 1 0 7.237919 -0.218701 1.305257 48 1 0 5.258024 0.578602 -2.434090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803026 7 N 5.937858 4.750811 6.550338 2.774373 1.351300 8 N 7.162860 4.990997 6.397775 4.786302 2.189984 9 N 9.353282 12.851143 15.796475 9.550680 11.078823 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678388 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383438 2.818811 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257457 9.977698 4.400756 5.653843 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832682 6.107909 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143442 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636239 11.137371 5.196569 6.605742 25 C 7.079822 5.387875 6.623382 4.018332 2.089938 26 C 4.704442 8.722199 12.439753 6.561251 7.726128 27 C 4.975674 8.068277 11.082547 4.920086 6.692830 28 C 6.079267 9.998246 13.545095 7.484222 8.744535 29 C 6.293516 9.431204 12.304511 6.089758 7.842803 30 C 6.767552 10.322418 13.489059 7.286220 8.801456 31 C 8.192397 11.712858 14.749168 8.511260 10.037913 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951596 6.939521 2.532281 5.194759 36 H 4.783736 3.902343 5.447984 3.104780 5.175962 37 H 3.818123 4.597137 7.066979 3.848513 5.940294 38 H 5.212531 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871821 3.461615 6.134071 4.881018 2.132005 43 H 2.447238 6.817471 11.111316 6.188428 6.698278 44 H 8.013480 6.389354 7.120200 4.612277 3.131186 45 H 4.435789 8.692556 12.674607 7.055239 7.966030 46 H 4.905847 7.453346 10.162606 3.997395 6.046994 47 H 6.778647 10.853231 14.536702 8.521241 9.645788 48 H 7.116990 9.911694 12.426778 6.247269 8.153920 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682337 12.665995 0.000000 10 C 3.231407 2.975143 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578366 2.428357 3.609010 10.427788 1.547233 13 C 4.673095 3.425792 4.413725 11.829575 1.535099 14 C 3.026472 5.382755 7.028210 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928537 2.577940 17 C 5.502028 3.708721 4.733287 12.225793 2.548383 18 C 1.377346 5.984843 7.748971 6.865691 4.442053 19 C 6.853258 5.239070 5.248136 14.226300 3.868046 20 C 6.837349 4.737829 5.279648 13.580010 3.844457 21 C 6.049377 2.198897 1.323978 12.262068 3.605417 22 C 2.314933 6.472791 7.941880 7.775209 4.817181 23 C 7.397789 5.390300 5.499141 14.499888 4.333218 24 C 2.453921 6.697907 8.592397 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713774 4.126992 26 C 3.744089 7.869208 9.650895 4.833086 6.837453 27 C 2.830057 6.511863 8.586857 4.834392 5.615302 28 C 4.878652 8.728043 10.575646 3.510944 7.937041 29 C 4.215342 7.521652 9.610492 3.512008 6.907441 30 C 5.072482 8.577214 10.561830 2.592093 7.972803 31 C 6.467294 9.708472 11.697484 1.163263 9.290401 32 H 3.329280 4.968003 6.101486 10.939752 2.143730 33 H 2.956702 2.732892 4.161228 9.451460 2.160266 34 H 4.061700 3.303249 3.920119 11.111801 2.194169 35 H 2.797757 5.289831 7.174566 9.319123 2.831703 36 H 4.064220 5.509607 6.985308 11.066968 2.767778 37 H 3.259646 6.386863 7.987359 10.143907 3.502204 38 H 3.785933 1.919979 4.054047 9.718787 1.934198 39 H 5.275931 3.553410 4.964692 11.525925 2.708999 40 H 7.584333 6.075595 5.804473 15.064485 4.730885 41 H 7.579724 5.313030 5.865504 13.991204 4.713961 42 H 6.402705 3.228132 2.152452 12.870212 4.015213 43 H 3.358863 7.332999 8.684137 7.746893 5.836769 44 H 7.093250 2.103200 2.150051 11.871270 4.960904 45 H 4.108003 8.274660 9.898293 5.633974 7.127679 46 H 2.448951 5.779034 7.937088 5.653882 4.836761 47 H 5.845272 9.672655 11.442629 3.493067 8.914855 48 H 4.844354 7.665660 9.815285 3.495149 7.235759 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450116 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828232 20 C 4.746622 4.806241 2.442609 4.686515 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941259 5.570818 7.049674 5.332993 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704353 8.343390 6.610280 4.731303 27 C 5.221574 5.827125 7.066220 5.376342 4.121958 28 C 7.363542 7.833009 9.447711 7.685369 5.978774 29 C 6.584057 7.093852 8.336228 6.648798 5.507580 30 C 7.546183 8.008594 9.450229 7.707414 6.308817 31 C 8.920648 9.330617 10.749541 9.013530 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149369 5.092272 3.427713 5.616223 6.467614 41 H 5.630706 5.713422 3.427732 5.394068 7.032029 42 H 5.101406 2.874430 3.939328 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490940 4.461332 5.036472 7.288204 6.982572 45 H 6.359232 6.877081 8.609980 6.919086 4.862492 46 H 4.568268 5.232706 6.222548 4.613640 3.713692 47 H 8.303207 8.732973 10.430746 8.661364 6.875695 48 H 7.046910 7.528492 8.586661 6.976500 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309843 6.821780 4.537021 4.997877 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271657 9.174085 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131700 9.162858 2.511223 10.497470 10.528286 27 C 8.122985 7.588982 2.482009 9.424345 8.960037 28 C 10.328022 10.157967 3.780524 11.686261 11.536308 29 C 9.444117 8.757733 3.762024 10.728452 10.118439 30 C 10.474151 9.982420 4.273626 11.797282 11.356349 31 C 11.819738 11.200307 5.702437 13.128433 12.564515 32 H 2.737830 3.854099 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624089 5.471832 5.749615 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556735 3.846054 4.094836 5.575693 4.996021 36 H 3.357625 3.005542 5.346652 4.139239 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706028 4.802243 7.096311 4.396607 5.369694 43 H 7.580031 8.340403 2.220076 8.921446 9.592404 44 H 5.794191 4.896808 7.949800 6.364289 5.537627 45 H 9.253806 9.553517 2.745285 10.622318 10.893363 46 H 7.362257 6.631099 2.669138 8.618329 7.990160 47 H 11.258327 11.187205 4.656185 12.625498 12.564439 48 H 9.784767 8.841073 4.629541 11.014239 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075056 8.853523 0.000000 24 C 7.810696 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934566 0.000000 26 C 8.856252 3.028204 11.109425 1.403498 9.053992 27 C 7.969911 3.776494 9.769574 1.403040 7.738191 28 C 9.891199 4.411627 12.214528 2.425657 9.875107 29 C 9.103142 4.958787 11.004304 2.426308 8.679207 30 C 10.008118 5.219718 12.172680 2.803571 9.708978 31 C 11.232520 6.624900 13.443413 4.232401 10.783117 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200443 3.825927 6.132690 4.648769 3.870787 34 H 2.647582 4.610457 5.110172 6.051158 4.137416 35 H 6.406697 4.867428 5.732643 4.897981 6.524118 36 H 6.152937 5.780641 4.320490 6.397098 6.580597 37 H 7.008956 4.632464 5.935245 5.357779 7.592185 38 H 3.678260 5.671202 5.128456 5.624173 3.141222 39 H 4.690864 7.285079 3.373465 7.429856 4.283894 40 H 5.049439 8.513266 2.162547 9.985747 6.330020 41 H 5.781466 9.439143 2.145188 9.847409 5.545497 42 H 1.081154 6.944901 5.170804 8.200662 3.149823 43 H 7.614238 1.080627 9.824747 2.948849 8.471831 44 H 3.135867 8.483304 6.223466 8.496763 1.081442 45 H 9.012259 2.731842 11.352534 2.165179 9.437339 46 H 7.364660 4.040699 8.865445 2.146876 7.026019 47 H 10.744814 5.071702 13.204323 3.408799 10.789321 48 H 9.427092 5.900528 11.158078 3.409678 8.775984 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727755 4.960285 6.829737 6.198000 7.037629 34 H 7.077637 6.511651 8.297121 7.818513 8.630018 35 H 6.236097 4.686388 7.176644 5.873424 7.026258 36 H 7.691765 6.364635 8.751143 7.605342 8.718683 37 H 6.518125 5.549334 7.615849 6.801271 7.744489 38 H 6.947426 5.280474 7.802315 6.356142 7.549518 39 H 8.816788 7.033958 9.704061 8.110292 9.394676 40 H 11.152613 10.246978 12.390327 11.578506 12.591280 41 H 11.227043 9.502890 12.162333 10.583591 11.874607 42 H 9.177483 8.521202 10.292811 9.710322 10.540681 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614915 8.149994 10.323752 8.968906 10.031451 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354991 3.255476 0.000000 34 H 9.991113 2.608151 1.779345 0.000000 35 H 8.268170 3.059467 4.258616 4.745711 0.000000 36 H 9.998104 2.498180 4.714951 4.529435 1.776222 37 H 9.053870 2.475426 4.853186 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541086 40 H 13.949174 4.494021 6.149578 4.651186 6.446163 41 H 13.019940 5.800372 6.602955 6.118750 5.556932 42 H 11.811266 4.913817 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667421 5.392692 5.923644 44 H 11.008164 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918576 7.088658 6.704774 46 H 4.597874 5.574036 4.486512 6.014022 3.823001 47 H 2.675311 8.954793 7.711367 9.131665 8.198083 48 H 2.675983 8.049678 6.697065 8.348073 6.086810 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359047 4.690385 43 H 6.815657 5.592483 6.666627 8.346203 9.352679 44 H 7.264373 8.337994 3.665573 4.669479 7.148534 45 H 8.005267 6.735978 7.466498 9.319492 11.188408 46 H 5.530233 4.930940 4.381884 6.019722 9.493511 47 H 9.738510 8.532593 8.828254 10.760031 13.291496 48 H 7.848812 7.210250 6.450174 8.087612 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609229 0.000000 44 H 5.814442 4.166836 9.292443 0.000000 45 H 11.663849 9.210668 2.258231 10.080963 0.000000 46 H 8.486110 7.980018 4.793834 7.413041 4.297529 47 H 13.212368 11.098816 4.705960 11.244836 2.453100 48 H 10.529130 10.123563 6.345223 8.946844 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685521628 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1692. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 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 0.000000578 -0.000002874 -0.000001928 2 9 0.000000396 -0.000002045 -0.000000420 3 9 -0.000000236 0.000001376 0.000000287 4 8 -0.000000242 0.000001328 0.000000561 5 7 0.000000007 -0.000000972 0.000002961 6 7 0.000000151 -0.000000235 -0.000001360 7 7 -0.000000024 0.000000424 0.000003309 8 7 0.000000172 -0.000001063 0.000004990 9 7 -0.000000350 0.000002059 -0.000000574 10 6 -0.000000012 0.000000075 0.000000165 11 6 0.000000045 -0.000000326 -0.000001499 12 6 0.000000203 -0.000001252 0.000001271 13 6 -0.000000061 0.000000435 0.000000215 14 6 -0.000000113 0.000000985 -0.000002545 15 6 0.000000238 -0.000000973 -0.000001522 16 6 0.000000080 -0.000000670 -0.000000072 17 6 -0.000000370 0.000001845 0.000000487 18 6 0.000000153 -0.000001142 -0.000001528 19 6 0.000000077 -0.000000359 -0.000000086 20 6 -0.000000419 0.000002184 0.000000562 21 6 0.000000112 -0.000001422 0.000003656 22 6 0.000000535 -0.000002584 -0.000001848 23 6 -0.000000216 0.000001070 0.000000248 24 6 0.000000135 -0.000000473 -0.000001309 25 6 -0.000000328 0.000000370 0.000004891 26 6 0.000000273 -0.000001295 -0.000001576 27 6 -0.000000164 0.000001023 -0.000000881 28 6 0.000000158 -0.000000642 -0.000001404 29 6 -0.000000272 0.000001681 -0.000000674 30 6 -0.000000113 0.000000859 -0.000000945 31 6 -0.000000301 0.000001493 -0.000000734 32 1 0.000000251 -0.000001205 -0.000001813 33 1 0.000000228 -0.000001309 0.000001312 34 1 0.000000377 -0.000002224 0.000000929 35 1 -0.000000283 0.000001859 -0.000002213 36 1 -0.000000203 0.000001439 -0.000002520 37 1 -0.000000027 0.000000637 -0.000003683 38 1 -0.000000302 0.000001449 0.000001684 39 1 -0.000000500 0.000002699 0.000000737 40 1 0.000000231 -0.000001233 -0.000000318 41 1 -0.000000617 0.000003298 0.000000796 42 1 0.000000438 -0.000002669 0.000003324 43 1 0.000000675 -0.000003496 -0.000002036 44 1 -0.000000325 0.000001123 0.000005640 45 1 0.000000488 -0.000002437 -0.000001958 46 1 -0.000000283 0.000001650 -0.000000662 47 1 0.000000271 -0.000001287 -0.000001603 48 1 -0.000000510 0.000002826 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000025 Search for a local minimum. Step number 243 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 243 Trust test= 0.00D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.31946300D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 -0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 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2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.156502D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717557 2.571034 2 9 0 -3.569017 -1.119682 1.742127 3 9 0 -7.011753 -1.113242 -1.426487 4 8 0 -0.871377 0.273048 -1.265564 5 7 0 -2.120318 2.042582 0.712795 6 7 0 1.547394 -1.021884 0.237518 7 7 0 -1.811943 2.737042 -0.404631 8 7 0 -3.472990 3.764859 0.721283 9 7 0 8.646043 0.961599 -1.665525 10 6 0 -1.558780 -0.215595 -0.141361 11 6 0 -0.888447 -1.567472 0.262998 12 6 0 -1.430067 0.804263 1.015036 13 6 0 -3.037044 -0.461445 -0.474261 14 6 0 -0.806246 -2.524851 -0.929113 15 6 0 0.476066 -1.387620 0.873746 16 6 0 -3.968785 -0.897411 0.469194 17 6 0 -3.518177 -0.259389 -1.770196 18 6 0 2.649621 -0.972646 1.061989 19 6 0 -5.304879 -1.123481 0.181540 20 6 0 -4.850665 -0.472864 -2.110411 21 6 0 -3.111892 2.667159 1.367487 22 6 0 2.402366 -1.318572 2.368226 23 6 0 -5.723349 -0.901796 -1.122317 24 6 0 3.944632 -0.566128 0.496871 25 6 0 -2.653379 3.757813 -0.355694 26 6 0 5.123528 -0.588520 1.258126 27 6 0 4.012524 -0.142269 -0.838889 28 6 0 6.332668 -0.196630 0.707979 29 6 0 5.216825 0.251345 -1.400557 30 6 0 6.386786 0.227291 -0.628462 31 6 0 7.632056 0.631955 -1.200396 32 1 0 -1.531296 -2.011221 1.029346 33 1 0 -0.370843 1.027308 1.166594 34 1 0 -1.849747 0.411561 1.941039 35 1 0 -0.150375 -2.115453 -1.698754 36 1 0 -1.797044 -2.689008 -1.360400 37 1 0 -0.407158 -3.490132 -0.606768 38 1 0 -1.063170 1.229297 -1.327860 39 1 0 -2.812922 0.067698 -2.525800 40 1 0 -5.990690 -1.460175 0.949723 41 1 0 -5.210863 -0.312640 -3.120337 42 1 0 -3.526550 2.297254 2.294915 43 1 0 3.085493 -1.356997 3.204657 44 1 0 -2.666575 4.519243 -1.123525 45 1 0 5.103913 -0.920278 2.290928 46 1 0 3.102728 -0.125483 -1.428254 47 1 0 7.237936 -0.218821 1.305225 48 1 0 5.257992 0.578761 -2.434036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437675 0.000000 3 F 8.751018 4.678952 0.000000 4 O 4.616145 4.273542 6.296977 0.000000 5 N 5.082005 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333955 8.719877 3.128347 4.803015 7 N 5.937872 4.750810 6.550336 2.774371 1.351300 8 N 7.162873 4.991000 6.397783 4.786302 2.189984 9 N 9.353280 12.851129 15.796477 9.550673 11.078785 10 C 3.865295 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678400 2.967377 6.386946 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918842 14 C 3.914419 4.091812 6.383443 2.818808 5.028329 15 C 1.750525 4.145911 7.837972 3.024908 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616503 3.612793 2.746579 3.663103 18 C 2.538324 6.257449 9.977697 4.400760 5.653836 19 C 6.535784 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965196 3.832686 6.107916 4.205310 1.342362 22 C 1.712523 6.007410 10.152224 5.143450 5.873030 23 C 7.496821 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636230 11.137370 5.196570 6.605726 25 C 7.079836 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722198 12.439757 6.561265 7.726151 27 C 4.975673 8.068255 11.082543 4.920064 6.692761 28 C 6.079266 9.998242 13.545099 7.484233 8.744545 29 C 6.293514 9.431182 12.304508 6.089738 7.842734 30 C 6.767550 10.322405 13.489060 7.286215 8.801425 31 C 8.192395 11.712844 14.749169 8.511254 10.037877 32 H 2.768475 2.335638 6.072306 3.304540 4.108585 33 H 3.280488 3.894756 7.443636 2.595156 2.073012 34 H 3.418394 2.310878 6.349139 3.355398 2.059617 35 H 4.381660 4.951599 6.939529 2.532279 5.194757 36 H 4.783731 3.902351 5.447990 3.104775 5.175962 37 H 3.818113 4.597140 7.066982 3.848511 5.940294 38 H 5.212543 4.606711 6.393971 0.977280 2.437883 39 H 6.469524 4.494079 4.498143 2.323782 3.855952 40 H 6.937091 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871830 3.461622 6.134082 4.881020 2.132005 43 H 2.447239 6.817464 11.111314 6.188436 6.698282 44 H 8.013495 6.389353 7.120200 4.612275 3.131186 45 H 4.435787 8.692563 12.674611 7.055264 7.966088 46 H 4.905846 7.453316 10.162598 3.997349 6.046884 47 H 6.778646 10.853233 14.536709 8.521259 9.645820 48 H 7.116989 9.911666 12.426773 6.247235 8.153820 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953502 2.254588 0.000000 9 N 7.612266 10.682299 12.665942 0.000000 10 C 3.231403 2.975142 4.500263 10.384954 0.000000 11 C 2.496324 4.452798 5.943369 10.050965 1.562185 12 C 3.578355 2.428357 3.609010 10.427759 1.547233 13 C 4.673093 3.425790 4.413730 11.829568 1.535099 14 C 3.026476 5.382752 7.028213 10.101653 2.553335 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522445 4.315644 4.695329 12.928528 2.577940 17 C 5.502029 3.708719 4.733294 12.225793 2.548384 18 C 1.377346 5.984840 7.748962 6.865691 4.442051 19 C 6.853255 5.239068 5.248143 14.226294 3.868046 20 C 6.837350 4.737828 5.279656 13.580012 3.844457 21 C 6.049365 2.198898 1.323978 12.262020 3.605420 22 C 2.314934 6.472800 7.941883 7.775206 4.817184 23 C 7.397789 5.390298 5.499149 14.499888 4.333218 24 C 2.453921 6.697895 8.592376 5.395662 5.551374 25 C 6.390923 1.323776 1.353399 11.713727 4.126992 26 C 3.744086 7.869237 9.650919 4.833085 6.837462 27 C 2.830060 6.511791 8.586775 4.834392 5.615279 28 C 4.878650 8.728059 10.575656 3.510943 7.937046 29 C 4.215344 7.521579 9.610405 3.512008 6.907419 30 C 5.072483 8.577185 10.561789 2.592093 7.972794 31 C 6.467294 9.708437 11.697435 1.163263 9.290391 32 H 3.329281 4.968003 6.101490 10.939754 2.143730 33 H 2.956688 2.732893 4.161227 9.451425 2.160266 34 H 4.061689 3.303249 3.920119 11.111771 2.194168 35 H 2.797760 5.289827 7.174567 9.319138 2.831702 36 H 4.064223 5.509604 6.985313 11.066982 2.767778 37 H 3.259653 6.386860 7.987362 10.143930 3.502204 38 H 3.785930 1.919976 4.054047 9.718770 1.934199 39 H 5.275933 3.553408 4.964698 11.525928 2.708999 40 H 7.584329 6.075593 5.804479 15.064477 4.730885 41 H 7.579726 5.313029 5.865512 13.991211 4.713961 42 H 6.402692 3.228132 2.152452 12.870162 4.015217 43 H 3.358864 7.333007 8.684138 7.746888 5.836772 44 H 7.093241 2.103200 2.150051 11.871223 4.960903 45 H 4.107998 8.274725 9.898361 5.633975 7.127698 46 H 2.448957 5.778913 7.936959 5.653883 4.836721 47 H 5.845270 9.672696 11.442668 3.493067 8.914866 48 H 4.844358 7.665549 9.815157 3.495149 7.235727 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875160 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821711 4.490064 17 C 3.572176 3.639928 1.397055 3.632398 4.921109 18 C 3.675613 4.450109 5.912661 4.279818 2.220806 19 C 4.439441 4.407389 2.451824 4.840980 5.828229 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908737 2.534391 3.631225 6.127589 5.436769 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090303 2.798235 5.181654 6.530930 24 C 4.941259 5.570804 7.049671 5.332998 3.584387 25 C 5.644149 3.478340 4.238324 6.573627 6.146578 26 C 6.171910 6.704368 8.343396 6.610266 4.731301 27 C 5.221578 5.827071 7.066204 5.376373 4.121960 28 C 7.363540 7.833015 9.447716 7.685361 5.978772 29 C 6.584061 7.093799 8.336214 6.648828 5.507581 30 C 7.546184 8.008569 9.450223 7.707424 6.308817 31 C 8.920649 9.330590 10.749535 9.013543 7.719387 32 H 1.094284 2.817339 2.632474 2.150598 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128190 35 H 2.166450 4.186527 3.545136 1.090927 2.745893 36 H 2.172283 4.240319 2.699052 1.092994 3.442681 37 H 2.164430 4.703022 4.013329 1.093136 2.718927 38 H 3.222308 2.409238 2.735584 3.783997 3.750276 39 H 3.762284 3.871993 2.130501 3.646570 4.948970 40 H 5.149368 5.092271 3.427713 5.616229 6.467610 41 H 5.630705 5.713422 3.427732 5.394070 7.032030 42 H 5.101409 2.874431 3.939336 6.406801 5.623073 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288202 6.982573 45 H 6.359224 6.877124 8.609993 6.919053 4.862487 46 H 4.568275 5.232620 6.222521 4.613695 3.713696 47 H 8.303204 8.732995 10.430756 8.661346 6.875693 48 H 7.046915 7.528418 8.586639 6.976545 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645327 6.824350 0.000000 19 C 1.385280 2.783565 8.004500 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774567 4.309849 6.821770 4.537027 4.997884 22 C 6.661476 7.300769 1.373701 8.013819 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920397 7.805588 1.470261 9.271652 9.174087 25 C 4.907326 4.345872 7.246301 5.580870 5.079934 26 C 9.131703 9.162867 2.511223 10.497472 10.528293 27 C 8.122969 7.588973 2.482009 9.424334 8.960033 28 C 10.328023 10.157975 3.780523 11.686261 11.536315 29 C 9.444101 8.757725 3.762024 10.728441 10.118436 30 C 10.474143 9.982421 4.273626 11.797277 11.356351 31 C 11.819730 11.200307 5.702437 13.128427 12.564517 32 H 2.737827 3.854095 4.308105 3.968223 4.821082 33 H 4.139577 4.492887 3.624081 5.471832 5.749616 34 H 2.893105 4.123966 4.788849 4.170148 5.118785 35 H 4.556740 3.846059 4.094837 5.575700 4.996027 36 H 3.357632 3.005542 5.346653 4.139247 3.846871 37 H 4.534875 4.633542 4.297253 5.496376 5.577599 38 H 4.024288 2.904980 4.934040 5.079956 4.225501 39 H 3.352229 1.084116 6.617698 3.867615 2.148756 40 H 2.153070 3.866932 8.654783 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706037 4.802251 7.096298 4.396617 5.369704 43 H 7.580027 8.340405 2.220076 8.921441 9.592405 44 H 5.794191 4.896808 7.949797 6.364290 5.537628 45 H 9.253815 9.553530 2.745283 10.622324 10.893373 46 H 7.362233 6.631081 2.669138 8.618311 7.990148 47 H 11.258332 11.187218 4.656184 12.625502 12.564450 48 H 9.784745 8.841059 4.629541 11.014223 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075064 8.853521 0.000000 24 C 7.810675 2.539040 9.808379 0.000000 25 C 2.090242 7.664853 5.632441 7.934550 0.000000 26 C 8.856272 3.028205 11.109429 1.403498 9.054022 27 C 7.969836 3.776491 9.769567 1.403040 7.738112 28 C 9.891206 4.411626 12.214532 2.425657 9.875123 29 C 9.103063 4.958785 11.004298 2.426308 8.679123 30 C 10.008080 5.219716 12.172679 2.803570 9.708943 31 C 11.232475 6.624898 13.443413 4.232401 10.783074 32 H 4.949734 4.212607 4.840846 5.688375 6.038142 33 H 3.200441 3.825932 6.132690 4.648751 3.870786 34 H 2.647583 4.610457 5.110171 6.051142 4.137416 35 H 6.406699 4.867426 5.732651 4.897985 6.524117 36 H 6.152944 5.780639 4.320496 6.397102 6.580596 37 H 7.008959 4.632460 5.935248 5.357788 7.592184 38 H 3.678261 5.671210 5.128458 5.624168 3.141221 39 H 4.690870 7.285085 3.373465 7.429860 4.283896 40 H 5.049445 8.513260 2.162546 9.985741 6.330021 41 H 5.781474 9.439146 2.145188 9.847413 5.545499 42 H 1.081154 6.944898 5.170814 8.200639 3.149823 43 H 7.614237 1.080627 9.824745 2.948847 8.471837 44 H 3.135867 8.483312 6.223466 8.496749 1.081442 45 H 9.012319 2.731843 11.352541 2.165178 9.437410 46 H 7.364544 4.040696 8.865432 2.146876 7.025890 47 H 10.744845 5.071702 13.204330 3.408799 10.789364 48 H 9.426979 5.900525 11.158069 3.409678 8.775857 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809046 6.141435 8.077001 7.520689 8.393765 33 H 5.727774 4.960219 6.829744 6.197936 7.037599 34 H 7.077648 6.511601 8.297123 7.818464 8.629993 35 H 6.236082 4.686423 7.176636 5.873457 7.026269 36 H 7.691752 6.364663 8.751135 7.605370 8.718693 37 H 6.518103 5.549384 7.615837 6.801319 7.744507 38 H 6.947447 5.280431 7.802328 6.356100 7.549504 39 H 8.816800 7.033952 9.704073 8.110287 9.394680 40 H 11.152612 10.246966 12.390325 11.578494 12.591273 41 H 11.227052 9.502889 12.162342 10.583591 11.874613 42 H 9.177498 8.521128 10.292813 9.710245 10.540641 43 H 2.921152 4.322640 4.257229 5.323283 5.301067 44 H 9.614948 8.149913 10.323771 8.968819 10.031416 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354959 3.255479 0.000000 34 H 9.991085 2.608154 1.779345 0.000000 35 H 8.268183 3.059467 4.258612 4.745710 0.000000 36 H 9.998116 2.498180 4.714950 4.529437 1.776223 37 H 9.053892 2.475426 4.853184 4.878073 1.774293 38 H 8.716652 4.034416 2.596616 3.460216 3.486848 39 H 10.543845 4.313181 4.529721 4.582422 3.541089 40 H 13.949166 4.494017 6.149577 4.651184 6.446170 41 H 13.019946 5.800367 6.602956 6.118749 5.556939 42 H 11.811219 4.913823 3.583903 2.548084 6.842509 43 H 6.635635 5.145359 4.667426 5.392691 5.923642 44 H 11.008121 6.969267 4.765359 5.189588 7.119083 45 H 4.581515 6.841618 5.918629 7.088695 6.704741 46 H 4.597874 5.574045 4.486407 6.013946 3.823066 47 H 2.675311 8.954788 7.711392 9.131682 8.198064 48 H 2.675982 8.049686 6.696977 8.348005 6.086860 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986570 4.819060 0.000000 39 H 3.160632 4.704099 2.417851 0.000000 40 H 4.943012 6.141598 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774296 2.499650 4.300041 42 H 6.419916 7.186390 4.509243 5.359055 4.690395 43 H 6.815656 5.592480 6.666635 8.346208 9.352672 44 H 7.264370 8.337992 3.665571 4.669480 7.148534 45 H 8.005236 6.735925 7.466539 9.319509 11.188411 46 H 5.530283 4.931024 4.381804 6.019704 9.493494 47 H 9.738493 8.532565 8.828281 10.760047 13.291498 48 H 7.848856 7.210320 6.450109 8.087599 11.922245 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484548 7.609224 0.000000 44 H 5.814443 4.166836 9.292451 0.000000 45 H 11.663859 9.210722 2.258239 10.081040 0.000000 46 H 8.486104 7.979909 4.793828 7.412907 4.297529 47 H 13.212381 11.098841 4.705961 11.244885 2.453102 48 H 10.529127 10.123456 6.345216 8.946709 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689778625 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3127 1662. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2256 2089. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 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 0.000000481 -0.000002763 -0.000001990 2 9 0.000000349 -0.000002075 -0.000000393 3 9 -0.000000225 0.000001369 0.000000283 4 8 -0.000000201 0.000001299 0.000000566 5 7 0.000000289 -0.000000925 0.000002742 6 7 -0.000000018 -0.000000113 -0.000001306 7 7 -0.000000360 0.000000362 0.000003657 8 7 -0.000000120 -0.000000801 0.000004882 9 7 -0.000000344 0.000002055 -0.000000612 10 6 -0.000000031 0.000000133 0.000000233 11 6 0.000000128 -0.000000365 -0.000001396 12 6 0.000000197 -0.000001143 0.000001336 13 6 -0.000000096 0.000000416 0.000000072 14 6 -0.000000101 0.000000951 -0.000002579 15 6 0.000000234 -0.000001112 -0.000001559 16 6 0.000000067 -0.000000628 -0.000000109 17 6 -0.000000348 0.000001832 0.000000546 18 6 0.000000295 -0.000001193 -0.000001557 19 6 0.000000122 -0.000000378 -0.000000027 20 6 -0.000000410 0.000002189 0.000000580 21 6 0.000000286 -0.000001765 0.000003645 22 6 0.000000508 -0.000002619 -0.000001828 23 6 -0.000000222 0.000001085 0.000000188 24 6 0.000000122 -0.000000443 -0.000001310 25 6 -0.000000016 0.000000354 0.000004789 26 6 0.000000328 -0.000001261 -0.000001579 27 6 -0.000000166 0.000001034 -0.000000965 28 6 0.000000116 -0.000000647 -0.000001339 29 6 -0.000000296 0.000001629 -0.000000647 30 6 -0.000000091 0.000000863 -0.000001002 31 6 -0.000000320 0.000001486 -0.000000659 32 1 0.000000300 -0.000001162 -0.000001834 33 1 0.000000197 -0.000001370 0.000001308 34 1 0.000000401 -0.000002210 0.000000902 35 1 -0.000000283 0.000001858 -0.000002229 36 1 -0.000000185 0.000001449 -0.000002507 37 1 -0.000000043 0.000000650 -0.000003692 38 1 -0.000000357 0.000001399 0.000001682 39 1 -0.000000495 0.000002714 0.000000758 40 1 0.000000226 -0.000001244 -0.000000306 41 1 -0.000000630 0.000003299 0.000000797 42 1 0.000000388 -0.000002644 0.000003390 43 1 0.000000702 -0.000003493 -0.000002025 44 1 -0.000000361 0.000001185 0.000005650 45 1 0.000000502 -0.000002419 -0.000001951 46 1 -0.000000270 0.000001628 -0.000000659 47 1 0.000000268 -0.000001273 -0.000001599 48 1 -0.000000513 0.000002807 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000039 Search for a local minimum. Step number 244 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 244 DE= -7.32D-11 DEPred=-9.16D-12 R= 8.00D+00 Trust test= 8.00D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.24560611D-12. 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=T Rises=F RFO-DIIS coefs: 0.37803 0.62197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002631 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50195 0.00000 0.00000 -0.00000 0.00000 2.50195 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 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D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.335108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717556 2.571031 2 9 0 -3.569019 -1.119691 1.742121 3 9 0 -7.011750 -1.113239 -1.426498 4 8 0 -0.871376 0.273058 -1.265558 5 7 0 -2.120323 2.042580 0.712810 6 7 0 1.547395 -1.021882 0.237515 7 7 0 -1.811947 2.737047 -0.404611 8 7 0 -3.473001 3.764852 0.721303 9 7 0 8.646048 0.961579 -1.665535 10 6 0 -1.558780 -0.215592 -0.141358 11 6 0 -0.888446 -1.567469 0.262995 12 6 0 -1.430070 0.804260 1.015044 13 6 0 -3.037044 -0.461441 -0.474262 14 6 0 -0.806244 -2.524843 -0.929121 15 6 0 0.476068 -1.387618 0.873743 16 6 0 -3.968786 -0.897413 0.469189 17 6 0 -3.518175 -0.259379 -1.770197 18 6 0 2.649622 -0.972644 1.061987 19 6 0 -5.304879 -1.123484 0.181531 20 6 0 -4.850662 -0.472854 -2.110415 21 6 0 -3.111901 2.667150 1.367501 22 6 0 2.402366 -1.318571 2.368224 23 6 0 -5.723347 -0.901792 -1.122325 24 6 0 3.944634 -0.566128 0.496869 25 6 0 -2.653386 3.757816 -0.355671 26 6 0 5.123522 -0.588474 1.258137 27 6 0 4.012535 -0.142317 -0.838906 28 6 0 6.332663 -0.196589 0.707989 29 6 0 5.216837 0.251291 -1.400576 30 6 0 6.386790 0.227281 -0.628468 31 6 0 7.632061 0.631939 -1.200403 32 1 0 -1.531294 -2.011222 1.029341 33 1 0 -0.370846 1.027306 1.166604 34 1 0 -1.849750 0.411553 1.941045 35 1 0 -0.150373 -2.115442 -1.698760 36 1 0 -1.797042 -2.688999 -1.360409 37 1 0 -0.407155 -3.490126 -0.606780 38 1 0 -1.063171 1.229307 -1.327850 39 1 0 -2.812919 0.067713 -2.525797 40 1 0 -5.990691 -1.460183 0.949711 41 1 0 -5.210858 -0.312625 -3.120341 42 1 0 -3.526560 2.297238 2.294926 43 1 0 3.085493 -1.357000 3.204654 44 1 0 -2.666583 4.519251 -1.123498 45 1 0 5.103900 -0.920189 2.290953 46 1 0 3.102744 -0.125565 -1.428281 47 1 0 7.237924 -0.218745 1.305246 48 1 0 5.258010 0.578668 -2.434068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.081999 3.627417 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128347 4.803019 7 N 5.937866 4.750810 6.550337 2.774373 1.351300 8 N 7.162867 4.990996 6.397778 4.786302 2.189984 9 N 9.353281 12.851135 15.796476 9.550675 11.078801 10 C 3.865292 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678395 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914421 4.091811 6.383441 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481339 17 C 6.259747 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257452 9.977697 4.400758 5.653838 19 C 6.535786 2.334238 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832683 6.107912 4.205309 1.342362 22 C 1.712523 6.007412 10.152225 5.143446 5.873027 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636234 11.137370 5.196569 6.605731 25 C 7.079830 5.387874 6.623382 4.018332 2.089938 26 C 4.704441 8.722196 12.439754 6.561256 7.726132 27 C 4.975674 8.068267 11.082545 4.920076 6.692798 28 C 6.079267 9.998242 13.545096 7.484225 8.744534 29 C 6.293515 9.431193 12.304510 6.089749 7.842770 30 C 6.767551 10.322411 13.489060 7.286217 8.801438 31 C 8.192396 11.712850 14.749168 8.511256 10.037892 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280481 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951599 6.939527 2.532280 5.194758 36 H 4.783733 3.902349 5.447988 3.104776 5.175962 37 H 3.818118 4.597139 7.066980 3.848512 5.940294 38 H 5.212538 4.606711 6.393969 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855952 40 H 6.937094 2.570670 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871825 3.461617 6.134076 4.881019 2.132005 43 H 2.447238 6.817467 11.111315 6.188433 6.698280 44 H 8.013488 6.389352 7.120199 4.612277 3.131186 45 H 4.435788 8.692557 12.674608 7.055249 7.966049 46 H 4.905846 7.453333 10.162603 3.997376 6.046946 47 H 6.778647 10.853230 14.536704 8.521247 9.645795 48 H 7.116989 9.911681 12.426776 6.247254 8.153875 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612266 10.682316 12.665966 0.000000 10 C 3.231405 2.975143 4.500262 10.384959 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578358 2.428357 3.609010 10.427771 1.547233 13 C 4.673093 3.425791 4.413727 11.829571 1.535099 14 C 3.026475 5.382754 7.028212 10.101647 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315644 4.695326 12.928532 2.577940 17 C 5.502028 3.708720 4.733291 12.225793 2.548383 18 C 1.377346 5.984841 7.748965 6.865691 4.442051 19 C 6.853256 5.239069 5.248138 14.226296 3.868046 20 C 6.837349 4.737828 5.279652 13.580011 3.844457 21 C 6.049369 2.198897 1.323978 12.262041 3.605418 22 C 2.314934 6.472796 7.941881 7.775208 4.817182 23 C 7.397789 5.390298 5.499144 14.499888 4.333218 24 C 2.453921 6.697899 8.592384 5.395663 5.551376 25 C 6.390927 1.323776 1.353399 11.713748 4.126992 26 C 3.744088 7.869216 9.650899 4.833085 6.837455 27 C 2.830058 6.511830 8.586819 4.834392 5.615291 28 C 4.878651 8.728045 10.575644 3.510943 7.937041 29 C 4.215343 7.521618 9.610451 3.512008 6.907431 30 C 5.072482 8.577198 10.561807 2.592093 7.972798 31 C 6.467294 9.708452 11.697457 1.163263 9.290395 32 H 3.329280 4.968003 6.101487 10.939753 2.143730 33 H 2.956692 2.732893 4.161228 9.451439 2.160266 34 H 4.061692 3.303249 3.920119 11.111783 2.194169 35 H 2.797759 5.289830 7.174567 9.319130 2.831703 36 H 4.064222 5.509605 6.985310 11.066975 2.767778 37 H 3.259652 6.386862 7.987360 10.143920 3.502204 38 H 3.785931 1.919978 4.054047 9.718778 1.934198 39 H 5.275932 3.553410 4.964696 11.525926 2.708999 40 H 7.584331 6.075593 5.804474 15.064480 4.730885 41 H 7.579725 5.313029 5.865508 13.991208 4.713961 42 H 6.402696 3.228132 2.152452 12.870184 4.015215 43 H 3.358863 7.333004 8.684138 7.746891 5.836770 44 H 7.093245 2.103200 2.150051 11.871244 4.960903 45 H 4.108001 8.274683 9.898315 5.633974 7.127686 46 H 2.448953 5.778982 7.937032 5.653882 4.836743 47 H 5.845272 9.672667 11.442638 3.493067 8.914858 48 H 4.844355 7.665610 9.815227 3.495149 7.235744 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450110 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840979 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631222 6.127587 5.436769 22 C 3.914509 4.585311 6.196900 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530931 24 C 4.941259 5.570809 7.049672 5.332996 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171912 6.704355 8.343391 6.610276 4.731303 27 C 5.221576 5.827099 7.066213 5.376355 4.121958 28 C 7.363541 7.833007 9.447712 7.685368 5.978773 29 C 6.584059 7.093826 8.336222 6.648811 5.507580 30 C 7.546184 8.008579 9.450225 7.707420 6.308817 31 C 8.920648 9.330601 10.749537 9.013537 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128191 35 H 2.166450 4.186528 3.545135 1.090927 2.745893 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149369 5.092272 3.427713 5.616227 6.467612 41 H 5.630705 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874431 3.939332 6.406798 5.623074 43 H 4.948722 5.464042 7.198743 5.796341 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982573 45 H 6.359229 6.877095 8.609984 6.919074 4.862490 46 H 4.568271 5.232668 6.222537 4.613663 3.713694 47 H 8.303206 8.732977 10.430749 8.661358 6.875694 48 H 7.046912 7.528458 8.586651 6.976519 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309846 6.821773 4.537023 4.997881 22 C 6.661477 7.300768 1.373701 8.013820 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805587 1.470261 9.271654 9.174086 25 C 4.907324 4.345871 7.246303 5.580868 5.079932 26 C 9.131700 9.162862 2.511223 10.497470 10.528288 27 C 8.122977 7.588978 2.482009 9.424340 8.960036 28 C 10.328021 10.157969 3.780524 11.686260 11.536311 29 C 9.444110 8.757730 3.762024 10.728447 10.118438 30 C 10.474146 9.982420 4.273626 11.797279 11.356350 31 C 11.819733 11.200306 5.702437 13.128430 12.564516 32 H 2.737829 3.854096 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123967 4.788851 4.170149 5.118786 35 H 4.556739 3.846058 4.094837 5.575698 4.996025 36 H 3.357630 3.005541 5.346653 4.139244 3.846870 37 H 4.534874 4.633542 4.297253 5.496375 5.577599 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706032 4.802247 7.096302 4.396611 5.369700 43 H 7.580029 8.340404 2.220076 8.921443 9.592405 44 H 5.794190 4.896808 7.949798 6.364288 5.537627 45 H 9.253808 9.553522 2.745285 10.622319 10.893367 46 H 7.362247 6.631092 2.669138 8.618322 7.990155 47 H 11.258327 11.187210 4.656184 12.625498 12.564443 48 H 9.784757 8.841067 4.629541 11.014232 10.168367 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810683 2.539041 9.808380 0.000000 25 C 2.090242 7.664850 5.632439 7.934556 0.000000 26 C 8.856254 3.028204 11.109426 1.403498 9.054000 27 C 7.969876 3.776493 9.769571 1.403040 7.738155 28 C 9.891195 4.411627 12.214529 2.425657 9.875108 29 C 9.103104 4.958787 11.004301 2.426308 8.679168 30 C 10.008096 5.219718 12.172679 2.803571 9.708958 31 C 11.232494 6.624899 13.443413 4.232401 10.783093 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200442 3.825929 6.132690 4.648757 3.870787 34 H 2.647583 4.610456 5.110173 6.051148 4.137416 35 H 6.406699 4.867426 5.732649 4.897983 6.524118 36 H 6.152940 5.780640 4.320494 6.397101 6.580596 37 H 7.008957 4.632462 5.935247 5.357786 7.592185 38 H 3.678261 5.671207 5.128456 5.624170 3.141222 39 H 4.690867 7.285082 3.373465 7.429857 4.283895 40 H 5.049441 8.513263 2.162546 9.985744 6.330019 41 H 5.781471 9.439145 2.145188 9.847411 5.545498 42 H 1.081154 6.944898 5.170809 8.200647 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471835 44 H 3.135867 8.483308 6.223465 8.496755 1.081442 45 H 9.012277 2.731842 11.352536 2.165178 9.437363 46 H 7.364609 4.040698 8.865440 2.146876 7.025964 47 H 10.744819 5.071702 13.204325 3.408799 10.789332 48 H 9.427040 5.900527 11.158075 3.409678 8.775927 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520687 8.393764 33 H 5.727758 4.960254 6.829735 6.197969 7.037611 34 H 7.077637 6.511627 8.297116 7.818489 8.630002 35 H 6.236092 4.686403 7.176642 5.873439 7.026264 36 H 7.691761 6.364647 8.751141 7.605354 8.718689 37 H 6.518120 5.549357 7.615848 6.801294 7.744500 38 H 6.947433 5.280455 7.802319 6.356123 7.549510 39 H 8.816793 7.033956 9.704066 8.110290 9.394677 40 H 11.152611 10.246973 12.390325 11.578501 12.591276 41 H 11.227047 9.502890 12.162337 10.583591 11.874610 42 H 9.177483 8.521167 10.292804 9.710285 10.540658 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614925 8.149958 10.323754 8.968866 10.031431 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354972 3.255478 0.000000 34 H 9.991096 2.608152 1.779345 0.000000 35 H 8.268176 3.059467 4.258613 4.745710 0.000000 36 H 9.998110 2.498180 4.714950 4.529436 1.776223 37 H 9.053883 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596616 3.460217 3.486849 39 H 10.543843 4.313182 4.529720 4.582423 3.541088 40 H 13.949170 4.494019 6.149578 4.651186 6.446168 41 H 13.019943 5.800369 6.602956 6.118750 5.556937 42 H 11.811239 4.913820 3.583904 2.548084 6.842508 43 H 6.635638 5.145359 4.667424 5.392691 5.923643 44 H 11.008141 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841624 5.918593 7.088668 6.704762 46 H 4.597874 5.574040 4.486465 6.013988 3.823028 47 H 2.675310 8.954791 7.711371 9.131667 8.198076 48 H 2.675982 8.049681 6.697024 8.348041 6.086831 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943009 6.141597 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419911 7.186387 4.509243 5.359052 4.690389 43 H 6.815656 5.592481 6.666633 8.346206 9.352675 44 H 7.264371 8.337993 3.665572 4.669480 7.148533 45 H 8.005256 6.735960 7.466514 9.319499 11.188408 46 H 5.530253 4.930976 4.381850 6.019715 9.493504 47 H 9.738505 8.532586 8.828263 10.760037 13.291495 48 H 7.848831 7.210281 6.450145 8.087607 11.922254 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609225 0.000000 44 H 5.814442 4.166836 9.292448 0.000000 45 H 11.663853 9.210684 2.258234 10.080991 0.000000 46 H 8.486108 7.979970 4.793832 7.412984 4.297529 47 H 13.212373 11.098818 4.705960 11.244850 2.453101 48 H 10.529129 10.123514 6.345221 8.946784 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688194759 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3311. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2884 1205. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 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 0.000000562 -0.000002849 -0.000001968 2 9 0.000000366 -0.000002046 -0.000000472 3 9 -0.000000282 0.000001366 0.000000266 4 8 -0.000000262 0.000001380 0.000000585 5 7 0.000000164 -0.000000826 0.000002675 6 7 0.000000059 -0.000000252 -0.000001332 7 7 -0.000000236 0.000000333 0.000003638 8 7 -0.000000021 -0.000000798 0.000004940 9 7 -0.000000355 0.000002060 -0.000000580 10 6 -0.000000031 0.000000103 0.000000180 11 6 0.000000111 -0.000000345 -0.000001436 12 6 0.000000167 -0.000001127 0.000001283 13 6 -0.000000111 0.000000405 0.000000199 14 6 -0.000000123 0.000000978 -0.000002531 15 6 0.000000194 -0.000000983 -0.000001552 16 6 0.000000173 -0.000000646 -0.000000063 17 6 -0.000000332 0.000001846 0.000000537 18 6 0.000000294 -0.000001129 -0.000001497 19 6 0.000000076 -0.000000369 -0.000000064 20 6 -0.000000404 0.000002194 0.000000533 21 6 0.000000282 -0.000001752 0.000003689 22 6 0.000000503 -0.000002582 -0.000001868 23 6 -0.000000193 0.000001071 0.000000250 24 6 0.000000092 -0.000000473 -0.000001340 25 6 -0.000000098 0.000000255 0.000004762 26 6 0.000000268 -0.000001289 -0.000001593 27 6 -0.000000149 0.000001025 -0.000000863 28 6 0.000000153 -0.000000656 -0.000001390 29 6 -0.000000314 0.000001672 -0.000000667 30 6 -0.000000153 0.000000834 -0.000000937 31 6 -0.000000233 0.000001515 -0.000000747 32 1 0.000000270 -0.000001202 -0.000001834 33 1 0.000000192 -0.000001339 0.000001313 34 1 0.000000385 -0.000002230 0.000000929 35 1 -0.000000280 0.000001858 -0.000002227 36 1 -0.000000200 0.000001437 -0.000002522 37 1 -0.000000028 0.000000639 -0.000003695 38 1 -0.000000296 0.000001399 0.000001672 39 1 -0.000000513 0.000002702 0.000000743 40 1 0.000000230 -0.000001239 -0.000000308 41 1 -0.000000621 0.000003298 0.000000804 42 1 0.000000378 -0.000002664 0.000003392 43 1 0.000000689 -0.000003493 -0.000002025 44 1 -0.000000355 0.000001168 0.000005651 45 1 0.000000492 -0.000002435 -0.000001946 46 1 -0.000000279 0.000001648 -0.000000664 47 1 0.000000274 -0.000001284 -0.000001602 48 1 -0.000000503 0.000002819 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000018 Search for a local minimum. Step number 245 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 245 DE= 2.73D-11 DEPred=-1.34D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.76970003D-13. 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=T Rises=F RFO-DIIS coefs: 0.64821 0.35179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 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1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 -0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 0.00000 -0.00000 2.10988 A70 2.10136 0.00000 -0.00000 0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 0.00000 2.07193 A72 2.11027 0.00000 -0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 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0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.943763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717540 2.571037 2 9 0 -3.569023 -1.119693 1.742119 3 9 0 -7.011745 -1.113247 -1.426510 4 8 0 -0.871374 0.273063 -1.265551 5 7 0 -2.120330 2.042581 0.712813 6 7 0 1.547397 -1.021880 0.237518 7 7 0 -1.811951 2.737051 -0.404606 8 7 0 -3.473014 3.764849 0.721300 9 7 0 8.646051 0.961564 -1.665545 10 6 0 -1.558781 -0.215589 -0.141354 11 6 0 -0.888444 -1.567465 0.263000 12 6 0 -1.430076 0.804263 1.015049 13 6 0 -3.037043 -0.461441 -0.474262 14 6 0 -0.806241 -2.524840 -0.929115 15 6 0 0.476069 -1.387611 0.873747 16 6 0 -3.968786 -0.897416 0.469186 17 6 0 -3.518171 -0.259379 -1.770198 18 6 0 2.649624 -0.972639 1.061989 19 6 0 -5.304879 -1.123489 0.181524 20 6 0 -4.850656 -0.472856 -2.110420 21 6 0 -3.111913 2.667148 1.367500 22 6 0 2.402368 -1.318557 2.368227 23 6 0 -5.723343 -0.901798 -1.122333 24 6 0 3.944636 -0.566128 0.496868 25 6 0 -2.653393 3.757817 -0.355669 26 6 0 5.123527 -0.588489 1.258131 27 6 0 4.012534 -0.142307 -0.838904 28 6 0 6.332668 -0.196608 0.707981 29 6 0 5.216836 0.251297 -1.400576 30 6 0 6.386793 0.227274 -0.628473 31 6 0 7.632064 0.631927 -1.200411 32 1 0 -1.531292 -2.011218 1.029346 33 1 0 -0.370853 1.027311 1.166612 34 1 0 -1.849758 0.411555 1.941048 35 1 0 -0.150373 -2.115438 -1.698755 36 1 0 -1.797039 -2.688999 -1.360401 37 1 0 -0.407150 -3.490122 -0.606773 38 1 0 -1.063171 1.229311 -1.327844 39 1 0 -2.812913 0.067716 -2.525796 40 1 0 -5.990692 -1.460191 0.949702 41 1 0 -5.210850 -0.312627 -3.120347 42 1 0 -3.526576 2.297234 2.294922 43 1 0 3.085495 -1.356981 3.204658 44 1 0 -2.666589 4.519252 -1.123496 45 1 0 5.103907 -0.920213 2.290944 46 1 0 3.102741 -0.125544 -1.428275 47 1 0 7.237932 -0.218774 1.305233 48 1 0 5.258007 0.578682 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081994 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803025 7 N 5.937860 4.750811 6.550339 2.774373 1.351300 8 N 7.162863 4.990997 6.397776 4.786301 2.189984 9 N 9.353281 12.851142 15.796473 9.550676 11.078815 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967379 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024904 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653843 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832682 6.107910 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143442 5.873028 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137370 5.196568 6.605741 25 C 7.079824 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722205 12.439755 6.561257 7.726149 27 C 4.975674 8.068270 11.082542 4.920073 6.692801 28 C 6.079266 9.998251 13.545097 7.484227 8.744551 29 C 6.293515 9.431197 12.304506 6.089747 7.842776 30 C 6.767551 10.322417 13.489058 7.286217 8.801451 31 C 8.192396 11.712856 14.749166 8.511257 10.037906 32 H 2.768475 2.335639 6.072310 3.304541 4.108583 33 H 3.280474 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951595 6.939520 2.532281 5.194759 36 H 4.783735 3.902343 5.447983 3.104780 5.175962 37 H 3.818122 4.597137 7.066978 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871825 3.461616 6.134072 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188427 6.698279 44 H 8.013482 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692567 12.674611 7.055250 7.966069 46 H 4.905846 7.453333 10.162598 3.997369 6.046941 47 H 6.778647 10.853240 14.536706 8.521250 9.645817 48 H 7.116989 9.911683 12.426770 6.247251 8.153877 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682328 12.665985 0.000000 10 C 3.231406 2.975143 4.500261 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427783 1.547233 13 C 4.673094 3.425792 4.413725 11.829572 1.535099 14 C 3.026472 5.382755 7.028210 10.101642 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928535 2.577940 17 C 5.502027 3.708721 4.733288 12.225790 2.548383 18 C 1.377346 5.984843 7.748972 6.865691 4.442053 19 C 6.853257 5.239070 5.248137 14.226298 3.868046 20 C 6.837347 4.737830 5.279648 13.580007 3.844457 21 C 6.049376 2.198897 1.323978 12.262060 3.605417 22 C 2.314934 6.472793 7.941883 7.775207 4.817181 23 C 7.397788 5.390300 5.499142 14.499886 4.333218 24 C 2.453921 6.697905 8.592395 5.395662 5.551378 25 C 6.390932 1.323776 1.353400 11.713763 4.126992 26 C 3.744087 7.869229 9.650920 4.833086 6.837460 27 C 2.830059 6.511831 8.586823 4.834392 5.615291 28 C 4.878651 8.728060 10.575667 3.510943 7.937046 29 C 4.215343 7.521621 9.610458 3.512008 6.907432 30 C 5.072482 8.577208 10.561824 2.592093 7.972801 31 C 6.467294 9.708464 11.697475 1.163263 9.290399 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451454 2.160266 34 H 4.061700 3.303249 3.920119 11.111796 2.194169 35 H 2.797757 5.289831 7.174566 9.319126 2.831702 36 H 4.064220 5.509607 6.985308 11.066971 2.767779 37 H 3.259647 6.386862 7.987359 10.143912 3.502204 38 H 3.785932 1.919979 4.054046 9.718782 1.934199 39 H 5.275929 3.553410 4.964692 11.525921 2.708999 40 H 7.584333 6.075595 5.804473 15.064483 4.730885 41 H 7.579722 5.313030 5.865504 13.991201 4.713961 42 H 6.402705 3.228132 2.152452 12.870205 4.015213 43 H 3.358863 7.332999 8.684138 7.746891 5.836769 44 H 7.093248 2.103200 2.150051 11.871259 4.960903 45 H 4.108000 8.274700 9.898342 5.633974 7.127691 46 H 2.448955 5.778974 7.937026 5.653882 4.836741 47 H 5.845271 9.672686 11.442666 3.493067 8.914863 48 H 4.844356 7.665609 9.815229 3.495148 7.235744 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570818 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704369 8.343394 6.610269 4.731302 27 C 5.221576 5.827104 7.066211 5.376356 4.121959 28 C 7.363540 7.833022 9.447715 7.685361 5.978773 29 C 6.584059 7.093832 8.336221 6.648810 5.507581 30 C 7.546184 8.008590 9.450227 7.707416 6.308817 31 C 8.920648 9.330613 10.749539 9.013533 7.719387 32 H 1.094284 2.817337 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616223 6.467614 41 H 5.630705 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874431 3.939329 6.406796 5.623077 43 H 4.948722 5.464041 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359227 6.877111 8.609988 6.919065 4.862489 46 H 4.568272 5.232667 6.222533 4.613668 3.713695 47 H 8.303205 8.732994 10.430753 8.661350 6.875693 48 H 7.046913 7.528461 8.586649 6.976521 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774561 4.309843 6.821781 4.537021 4.997877 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805585 1.470261 9.271656 9.174084 25 C 4.907325 4.345870 7.246307 5.580869 5.079932 26 C 9.131705 9.162862 2.511223 10.497474 10.528288 27 C 8.122978 7.588974 2.482009 9.424339 8.960031 28 C 10.328026 10.157969 3.780524 11.686264 11.536310 29 C 9.444110 8.757726 3.762024 10.728447 10.118433 30 C 10.474149 9.982418 4.273626 11.797281 11.356347 31 C 11.819736 11.200304 5.702437 13.128431 12.564512 32 H 2.737830 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624090 5.471833 5.749616 34 H 2.893107 4.123967 4.788859 4.170149 5.118786 35 H 4.556735 3.846053 4.094836 5.575692 4.996019 36 H 3.357625 3.005541 5.346651 4.139238 3.846868 37 H 4.534872 4.633541 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617693 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706029 4.802243 7.096312 4.396607 5.369695 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537627 45 H 9.253815 9.553523 2.745284 10.622325 10.893368 46 H 7.362245 6.631085 2.669138 8.618319 7.990149 47 H 11.258334 11.187211 4.656184 12.625504 12.564443 48 H 9.784756 8.841061 4.629541 11.014230 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810695 2.539041 9.808379 0.000000 25 C 2.090242 7.664849 5.632439 7.934564 0.000000 26 C 8.856276 3.028205 11.109427 1.403498 9.054017 27 C 7.969881 3.776492 9.769568 1.403040 7.738156 28 C 9.891217 4.411627 12.214530 2.425657 9.875127 29 C 9.103112 4.958786 11.004298 2.426308 8.679172 30 C 10.008112 5.219717 12.172678 2.803571 9.708971 31 C 11.232512 6.624899 13.443411 4.232401 10.783107 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825929 6.132690 4.648768 3.870787 34 H 2.647583 4.610460 5.110173 6.051158 4.137416 35 H 6.406697 4.867427 5.732642 4.897981 6.524118 36 H 6.152937 5.780640 4.320489 6.397098 6.580597 37 H 7.008956 4.632462 5.935245 5.357780 7.592185 38 H 3.678260 5.671202 5.128457 5.624171 3.141221 39 H 4.690864 7.285079 3.373465 7.429854 4.283894 40 H 5.049440 8.513267 2.162547 9.985747 6.330020 41 H 5.781467 9.439143 2.145188 9.847407 5.545497 42 H 1.081154 6.944904 5.170805 8.200661 3.149823 43 H 7.614239 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483305 6.223466 8.496761 1.081442 45 H 9.012304 2.731843 11.352539 2.165178 9.437385 46 H 7.364606 4.040697 8.865435 2.146876 7.025956 47 H 10.744847 5.071702 13.204328 3.408799 10.789356 48 H 9.427044 5.900526 11.158070 3.409678 8.775927 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077001 7.520687 8.393764 33 H 5.727774 4.960260 6.829752 6.197977 7.037625 34 H 7.077653 6.511633 8.297133 7.818497 8.630015 35 H 6.236086 4.686404 7.176636 5.873438 7.026260 36 H 7.691755 6.364648 8.751135 7.605354 8.718685 37 H 6.518108 5.549356 7.615836 6.801291 7.744492 38 H 6.947438 5.280452 7.802324 6.356122 7.549514 39 H 8.816791 7.033950 9.704063 8.110284 9.394673 40 H 11.152617 10.246973 12.390330 11.578501 12.591278 41 H 11.227044 9.502884 12.162334 10.583585 11.874605 42 H 9.177506 8.521174 10.292829 9.710295 10.540676 43 H 2.921152 4.322642 4.257229 5.323285 5.301069 44 H 9.614940 8.149957 10.323772 8.968869 10.031443 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354986 3.255476 0.000000 34 H 9.991109 2.608151 1.779345 0.000000 35 H 8.268173 3.059467 4.258616 4.745711 0.000000 36 H 9.998106 2.498180 4.714951 4.529435 1.776223 37 H 9.053875 2.475426 4.853186 4.878072 1.774293 38 H 8.716663 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313185 4.529720 4.582422 3.541084 40 H 13.949172 4.494021 6.149578 4.651186 6.446162 41 H 13.019937 5.800372 6.602956 6.118750 5.556931 42 H 11.811259 4.913817 3.583905 2.548084 6.842505 43 H 6.635637 5.145360 4.667422 5.392694 5.923644 44 H 11.008154 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841622 5.918612 7.088687 6.704754 46 H 4.597874 5.574041 4.486465 6.013989 3.823034 47 H 2.675311 8.954790 7.711391 9.131686 8.198069 48 H 2.675982 8.049682 6.697030 8.348046 6.086833 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943002 6.141594 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419906 7.186385 4.509242 5.359048 4.690386 43 H 6.815657 5.592483 6.666627 8.346202 9.352681 44 H 7.264373 8.337993 3.665572 4.669479 7.148535 45 H 8.005248 6.735944 7.466521 9.319498 11.188415 46 H 5.530258 4.930982 4.381842 6.019707 9.493502 47 H 9.738497 8.532571 8.828271 10.760036 13.291502 48 H 7.848833 7.210282 6.450142 8.087599 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814442 4.166836 9.292443 0.000000 45 H 11.663852 9.210712 2.258236 10.081011 0.000000 46 H 8.486100 7.979968 4.793830 7.412974 4.297529 47 H 13.212371 11.098848 4.705961 11.244873 2.453101 48 H 10.529121 10.123519 6.345219 8.946782 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686823725 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3494 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3131 1945. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0073 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 0.000000588 -0.000002860 -0.000001982 2 9 0.000000377 -0.000002037 -0.000000487 3 9 -0.000000274 0.000001370 0.000000279 4 8 -0.000000262 0.000001375 0.000000551 5 7 0.000000119 -0.000000835 0.000002667 6 7 0.000000180 -0.000000211 -0.000001407 7 7 -0.000000198 0.000000305 0.000003649 8 7 -0.000000012 -0.000000795 0.000004947 9 7 -0.000000309 0.000002073 -0.000000594 10 6 -0.000000040 0.000000088 0.000000210 11 6 0.000000046 -0.000000302 -0.000001473 12 6 0.000000127 -0.000001105 0.000001304 13 6 -0.000000125 0.000000405 0.000000165 14 6 -0.000000117 0.000000959 -0.000002550 15 6 0.000000157 -0.000001028 -0.000001443 16 6 0.000000151 -0.000000662 -0.000000044 17 6 -0.000000301 0.000001844 0.000000572 18 6 0.000000221 -0.000001142 -0.000001444 19 6 0.000000120 -0.000000365 -0.000000031 20 6 -0.000000414 0.000002194 0.000000526 21 6 0.000000335 -0.000001769 0.000003721 22 6 0.000000520 -0.000002589 -0.000001874 23 6 -0.000000226 0.000001073 0.000000233 24 6 0.000000076 -0.000000468 -0.000001363 25 6 -0.000000141 0.000000274 0.000004755 26 6 0.000000294 -0.000001283 -0.000001566 27 6 -0.000000113 0.000001030 -0.000000909 28 6 0.000000186 -0.000000609 -0.000001449 29 6 -0.000000251 0.000001657 -0.000000631 30 6 -0.000000108 0.000000867 -0.000000976 31 6 -0.000000420 0.000001452 -0.000000676 32 1 0.000000268 -0.000001199 -0.000001831 33 1 0.000000197 -0.000001336 0.000001312 34 1 0.000000400 -0.000002230 0.000000906 35 1 -0.000000277 0.000001864 -0.000002221 36 1 -0.000000198 0.000001439 -0.000002521 37 1 -0.000000027 0.000000636 -0.000003684 38 1 -0.000000284 0.000001409 0.000001678 39 1 -0.000000513 0.000002697 0.000000734 40 1 0.000000218 -0.000001237 -0.000000319 41 1 -0.000000627 0.000003300 0.000000790 42 1 0.000000385 -0.000002649 0.000003375 43 1 0.000000676 -0.000003496 -0.000002043 44 1 -0.000000354 0.000001160 0.000005641 45 1 0.000000482 -0.000002420 -0.000001933 46 1 -0.000000276 0.000001627 -0.000000663 47 1 0.000000253 -0.000001267 -0.000001595 48 1 -0.000000509 0.000002796 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000026 Search for a local minimum. Step number 246 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 246 DE= 6.37D-12 DEPred=-1.94D-12 R=-3.28D+00 Trust test=-3.28D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-9.99094650D-13. 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=T Rises=F RFO-DIIS coefs: 0.36177 0.63823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 -0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 0.00000 -0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 -0.00000 0.00000 1.89092 A36 1.98158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.799904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717553 2.571032 2 9 0 -3.569020 -1.119691 1.742121 3 9 0 -7.011749 -1.113241 -1.426500 4 8 0 -0.871376 0.273058 -1.265557 5 7 0 -2.120324 2.042580 0.712809 6 7 0 1.547395 -1.021882 0.237516 7 7 0 -1.811947 2.737047 -0.404612 8 7 0 -3.473002 3.764853 0.721300 9 7 0 8.646048 0.961579 -1.665536 10 6 0 -1.558781 -0.215592 -0.141357 11 6 0 -0.888446 -1.567469 0.262996 12 6 0 -1.430071 0.804261 1.015045 13 6 0 -3.037044 -0.461442 -0.474262 14 6 0 -0.806244 -2.524843 -0.929119 15 6 0 0.476068 -1.387617 0.873744 16 6 0 -3.968786 -0.897414 0.469189 17 6 0 -3.518174 -0.259379 -1.770197 18 6 0 2.649623 -0.972644 1.061987 19 6 0 -5.304879 -1.123485 0.181530 20 6 0 -4.850661 -0.472855 -2.110416 21 6 0 -3.111902 2.667151 1.367500 22 6 0 2.402367 -1.318569 2.368224 23 6 0 -5.723346 -0.901794 -1.122326 24 6 0 3.944634 -0.566128 0.496869 25 6 0 -2.653386 3.757816 -0.355672 26 6 0 5.123524 -0.588481 1.258135 27 6 0 4.012534 -0.142311 -0.838905 28 6 0 6.332664 -0.196596 0.707987 29 6 0 5.216836 0.251296 -1.400575 30 6 0 6.386790 0.227281 -0.628469 31 6 0 7.632061 0.631939 -1.200404 32 1 0 -1.531294 -2.011221 1.029342 33 1 0 -0.370847 1.027307 1.166605 34 1 0 -1.849752 0.411554 1.941045 35 1 0 -0.150374 -2.115442 -1.698759 36 1 0 -1.797042 -2.689000 -1.360406 37 1 0 -0.407154 -3.490126 -0.606777 38 1 0 -1.063171 1.229307 -1.327849 39 1 0 -2.812918 0.067713 -2.525797 40 1 0 -5.990691 -1.460185 0.949710 41 1 0 -5.210857 -0.312626 -3.120342 42 1 0 -3.526563 2.297239 2.294924 43 1 0 3.085494 -1.356997 3.204655 44 1 0 -2.666582 4.519251 -1.123500 45 1 0 5.103902 -0.920200 2.290950 46 1 0 3.102742 -0.125555 -1.428278 47 1 0 7.237927 -0.218756 1.305242 48 1 0 5.258008 0.578678 -2.434065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616140 4.273542 6.296977 0.000000 5 N 5.081999 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333958 8.719877 3.128346 4.803020 7 N 5.937865 4.750811 6.550338 2.774372 1.351300 8 N 7.162867 4.990998 6.397779 4.786302 2.189985 9 N 9.353281 12.851136 15.796475 9.550675 11.078802 10 C 3.865292 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678395 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383440 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024906 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257453 9.977698 4.400757 5.653839 19 C 6.535787 2.334237 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965191 3.832684 6.107913 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143445 5.873028 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137370 5.196569 6.605733 25 C 7.079829 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722198 12.439754 6.561257 7.726137 27 C 4.975674 8.068266 11.082544 4.920075 6.692795 28 C 6.079266 9.998244 13.545097 7.484226 8.744538 29 C 6.293515 9.431193 12.304508 6.089747 7.842768 30 C 6.767551 10.322412 13.489059 7.286216 8.801439 31 C 8.192396 11.712851 14.749167 8.511255 10.037893 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280480 3.894756 7.443636 2.595155 2.073012 34 H 3.418390 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951597 6.939525 2.532280 5.194758 36 H 4.783733 3.902347 5.447987 3.104777 5.175962 37 H 3.818118 4.597138 7.066980 3.848512 5.940294 38 H 5.212537 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461619 6.134077 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188432 6.698280 44 H 8.013488 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692560 12.674609 7.055250 7.966056 46 H 4.905846 7.453331 10.162601 3.997372 6.046940 47 H 6.778647 10.853232 14.536705 8.521248 9.645801 48 H 7.116989 9.911680 12.426774 6.247252 8.153870 6 7 8 9 10 6 N 0.000000 7 N 5.082033 0.000000 8 N 6.953507 2.254588 0.000000 9 N 7.612266 10.682316 12.665966 0.000000 10 C 3.231405 2.975143 4.500262 10.384959 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578359 2.428357 3.609010 10.427772 1.547233 13 C 4.673093 3.425791 4.413728 11.829571 1.535099 14 C 3.026474 5.382754 7.028212 10.101646 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695327 12.928532 2.577940 17 C 5.502028 3.708720 4.733291 12.225792 2.548383 18 C 1.377346 5.984841 7.748966 6.865691 4.442052 19 C 6.853256 5.239070 5.248140 14.226296 3.868046 20 C 6.837349 4.737829 5.279652 13.580010 3.844457 21 C 6.049370 2.198897 1.323978 12.262042 3.605418 22 C 2.314934 6.472795 7.941882 7.775207 4.817182 23 C 7.397789 5.390299 5.499145 14.499887 4.333218 24 C 2.453921 6.697899 8.592385 5.395662 5.551376 25 C 6.390927 1.323776 1.353400 11.713748 4.126992 26 C 3.744088 7.869219 9.650904 4.833085 6.837457 27 C 2.830059 6.511827 8.586816 4.834392 5.615290 28 C 4.878651 8.728048 10.575648 3.510943 7.937042 29 C 4.215343 7.521615 9.610448 3.512008 6.907430 30 C 5.072482 8.577198 10.561808 2.592093 7.972798 31 C 6.467294 9.708452 11.697458 1.163263 9.290396 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956694 2.732893 4.161228 9.451441 2.160266 34 H 4.061694 3.303249 3.920119 11.111785 2.194169 35 H 2.797758 5.289829 7.174567 9.319130 2.831703 36 H 4.064221 5.509605 6.985310 11.066975 2.767778 37 H 3.259651 6.386861 7.987360 10.143920 3.502204 38 H 3.785931 1.919978 4.054047 9.718777 1.934198 39 H 5.275931 3.553409 4.964695 11.525925 2.708999 40 H 7.584331 6.075595 5.804476 15.064480 4.730885 41 H 7.579724 5.313030 5.865508 13.991206 4.713961 42 H 6.402698 3.228132 2.152452 12.870185 4.015215 43 H 3.358863 7.333003 8.684138 7.746891 5.836770 44 H 7.093244 2.103200 2.150051 11.871243 4.960903 45 H 4.108001 8.274689 9.898324 5.633974 7.127688 46 H 2.448954 5.778975 7.937025 5.653882 4.836741 47 H 5.845271 9.672672 11.442645 3.493067 8.914859 48 H 4.844355 7.665605 9.815221 3.495149 7.235743 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450112 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570810 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171912 6.704359 8.343392 6.610274 4.731302 27 C 5.221576 5.827098 7.066212 5.376357 4.121959 28 C 7.363541 7.833011 9.447713 7.685366 5.978773 29 C 6.584059 7.093826 8.336221 6.648812 5.507581 30 C 7.546184 8.008581 9.450225 7.707419 6.308817 31 C 8.920648 9.330603 10.749537 9.013537 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874431 3.939332 6.406798 5.623075 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359228 6.877101 8.609986 6.919071 4.862489 46 H 4.568271 5.232665 6.222534 4.613666 3.713694 47 H 8.303206 8.732982 10.430750 8.661356 6.875694 48 H 7.046912 7.528456 8.586650 6.976521 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309846 6.821775 4.537024 4.997881 22 C 6.661478 7.300768 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805587 1.470261 9.271654 9.174085 25 C 4.907325 4.345871 7.246303 5.580870 5.079933 26 C 9.131701 9.162862 2.511223 10.497471 10.528289 27 C 8.122977 7.588977 2.482009 9.424339 8.960034 28 C 10.328022 10.157970 3.780524 11.686261 11.536311 29 C 9.444109 8.757728 3.762024 10.728446 10.118436 30 C 10.474146 9.982419 4.273626 11.797279 11.356349 31 C 11.819733 11.200306 5.702437 13.128430 12.564515 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624084 5.471832 5.749616 34 H 2.893106 4.123966 4.788854 4.170149 5.118786 35 H 4.556738 3.846057 4.094836 5.575697 4.996024 36 H 3.357628 3.005542 5.346652 4.139242 3.846869 37 H 4.534873 4.633542 4.297252 5.496374 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706033 4.802247 7.096304 4.396612 5.369700 43 H 7.580030 8.340404 2.220076 8.921444 9.592405 44 H 5.794191 4.896808 7.949798 6.364290 5.537628 45 H 9.253810 9.553523 2.745285 10.622321 10.893368 46 H 7.362245 6.631090 2.669138 8.618320 7.990153 47 H 11.258329 11.187210 4.656184 12.625500 12.564443 48 H 9.784756 8.841065 4.629541 11.014230 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075060 8.853522 0.000000 24 C 7.810685 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934556 0.000000 26 C 8.856260 3.028204 11.109426 1.403498 9.054004 27 C 7.969874 3.776493 9.769570 1.403040 7.738151 28 C 9.891200 4.411627 12.214530 2.425657 9.875112 29 C 9.103102 4.958786 11.004300 2.426308 8.679164 30 C 10.008097 5.219717 12.172679 2.803571 9.708958 31 C 11.232496 6.624899 13.443412 4.232401 10.783093 32 H 4.949731 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825930 6.132690 4.648759 3.870787 34 H 2.647583 4.610458 5.110172 6.051150 4.137416 35 H 6.406698 4.867426 5.732647 4.897983 6.524118 36 H 6.152940 5.780640 4.320493 6.397100 6.580596 37 H 7.008957 4.632462 5.935246 5.357785 7.592185 38 H 3.678261 5.671206 5.128457 5.624170 3.141221 39 H 4.690866 7.285082 3.373465 7.429857 4.283895 40 H 5.049443 8.513264 2.162547 9.985744 6.330021 41 H 5.781470 9.439145 2.145188 9.847410 5.545498 42 H 1.081154 6.944900 5.170810 8.200649 3.149823 43 H 7.614238 1.080627 9.824746 2.948848 8.471835 44 H 3.135867 8.483308 6.223466 8.496755 1.081442 45 H 9.012286 2.731843 11.352537 2.165178 9.437371 46 H 7.364603 4.040698 8.865438 2.146876 7.025956 47 H 10.744826 5.071702 13.204326 3.408799 10.789338 48 H 9.427036 5.900526 11.158073 3.409678 8.775920 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809048 6.141432 8.077002 7.520687 8.393764 33 H 5.727762 4.960253 6.829739 6.197968 7.037613 34 H 7.077641 6.511627 8.297121 7.818489 8.630005 35 H 6.236090 4.686405 7.176640 5.873440 7.026263 36 H 7.691759 6.364648 8.751139 7.605355 8.718688 37 H 6.518116 5.549359 7.615845 6.801295 7.744499 38 H 6.947435 5.280452 7.802320 6.356121 7.549510 39 H 8.816793 7.033954 9.704066 8.110288 9.394676 40 H 11.152612 10.246972 12.390326 11.578500 12.591276 41 H 11.227046 9.502888 12.162337 10.583590 11.874609 42 H 9.177489 8.521165 10.292810 9.710284 10.540660 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614928 8.149953 10.323758 8.968861 10.031430 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354974 3.255477 0.000000 34 H 9.991098 2.608152 1.779345 0.000000 35 H 8.268176 3.059467 4.258614 4.745710 0.000000 36 H 9.998110 2.498180 4.714950 4.529436 1.776223 37 H 9.053882 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313183 4.529720 4.582422 3.541088 40 H 13.949170 4.494019 6.149577 4.651186 6.446166 41 H 13.019942 5.800370 6.602956 6.118750 5.556936 42 H 11.811241 4.913820 3.583904 2.548084 6.842508 43 H 6.635638 5.145359 4.667424 5.392692 5.923643 44 H 11.008140 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841623 5.918599 7.088675 6.704759 46 H 4.597874 5.574040 4.486461 6.013986 3.823032 47 H 2.675310 8.954791 7.711377 9.131672 8.198074 48 H 2.675982 8.049682 6.697022 8.348040 6.086834 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160634 4.704100 2.417849 0.000000 40 H 4.943007 6.141596 6.058143 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419911 7.186388 4.509242 5.359051 4.690391 43 H 6.815656 5.592481 6.666632 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005253 6.735954 7.466517 9.319499 11.188410 46 H 5.530256 4.930981 4.381845 6.019712 9.493503 47 H 9.738503 8.532581 8.828265 10.760037 13.291496 48 H 7.848833 7.210285 6.450142 8.087604 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.484547 7.609227 0.000000 44 H 5.814442 4.166836 9.292448 0.000000 45 H 11.663853 9.210692 2.258235 10.080998 0.000000 46 H 8.486106 7.979965 4.793831 7.412975 4.297529 47 H 13.212373 11.098826 4.705961 11.244856 2.453101 48 H 10.529127 10.123510 6.345220 8.946776 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687945241 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2166 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 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 0.000000546 -0.000002848 -0.000001963 2 9 0.000000391 -0.000002061 -0.000000373 3 9 -0.000000235 0.000001373 0.000000282 4 8 -0.000000266 0.000001341 0.000000586 5 7 0.000000059 -0.000000845 0.000002820 6 7 -0.000000001 -0.000000275 -0.000001331 7 7 -0.000000119 0.000000414 0.000003438 8 7 0.000000057 -0.000000986 0.000005005 9 7 -0.000000389 0.000002038 -0.000000568 10 6 -0.000000002 0.000000081 0.000000155 11 6 0.000000127 -0.000000347 -0.000001441 12 6 0.000000209 -0.000001227 0.000001272 13 6 -0.000000062 0.000000440 0.000000182 14 6 -0.000000115 0.000000991 -0.000002543 15 6 0.000000259 -0.000000960 -0.000001572 16 6 0.000000087 -0.000000642 -0.000000136 17 6 -0.000000366 0.000001846 0.000000509 18 6 0.000000243 -0.000001119 -0.000001556 19 6 0.000000048 -0.000000369 -0.000000097 20 6 -0.000000413 0.000002182 0.000000575 21 6 0.000000146 -0.000001590 0.000003713 22 6 0.000000512 -0.000002594 -0.000001808 23 6 -0.000000188 0.000001070 0.000000250 24 6 0.000000154 -0.000000468 -0.000001295 25 6 -0.000000159 0.000000309 0.000004795 26 6 0.000000273 -0.000001277 -0.000001593 27 6 -0.000000200 0.000001005 -0.000000869 28 6 0.000000120 -0.000000657 -0.000001357 29 6 -0.000000299 0.000001671 -0.000000700 30 6 -0.000000124 0.000000835 -0.000000917 31 6 -0.000000178 0.000001541 -0.000000773 32 1 0.000000263 -0.000001209 -0.000001823 33 1 0.000000216 -0.000001323 0.000001314 34 1 0.000000376 -0.000002224 0.000000934 35 1 -0.000000291 0.000001852 -0.000002210 36 1 -0.000000200 0.000001436 -0.000002521 37 1 -0.000000030 0.000000644 -0.000003692 38 1 -0.000000306 0.000001428 0.000001680 39 1 -0.000000508 0.000002706 0.000000745 40 1 0.000000237 -0.000001237 -0.000000314 41 1 -0.000000617 0.000003298 0.000000808 42 1 0.000000415 -0.000002654 0.000003327 43 1 0.000000695 -0.000003494 -0.000002017 44 1 -0.000000343 0.000001147 0.000005653 45 1 0.000000488 -0.000002429 -0.000001963 46 1 -0.000000289 0.000001647 -0.000000667 47 1 0.000000278 -0.000001283 -0.000001608 48 1 -0.000000502 0.000002822 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005653 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000015 Search for a local minimum. Step number 247 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 247 DE= 9.09D-12 DEPred=-2.80D-12 R=-3.25D+00 Trust test=-3.25D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.40665329D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001490 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 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2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 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0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 0.00000 0.00000 0.01057 D103 0.00373 -0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 0.00000 0.00000 0.00000 0.00000 -3.13158 D105 3.13808 0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.350964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749367 -1.717528 2.571042 2 9 0 -3.569025 -1.119695 1.742118 3 9 0 -7.011742 -1.113253 -1.426516 4 8 0 -0.871374 0.273066 -1.265548 5 7 0 -2.120336 2.042582 0.712814 6 7 0 1.547398 -1.021879 0.237519 7 7 0 -1.811955 2.737053 -0.404604 8 7 0 -3.473023 3.764847 0.721299 9 7 0 8.646054 0.961552 -1.665550 10 6 0 -1.558781 -0.215587 -0.141352 11 6 0 -0.888443 -1.567462 0.263003 12 6 0 -1.430080 0.804266 1.015051 13 6 0 -3.037042 -0.461441 -0.474262 14 6 0 -0.806239 -2.524838 -0.929111 15 6 0 0.476070 -1.387606 0.873750 16 6 0 -3.968786 -0.897418 0.469185 17 6 0 -3.518168 -0.259379 -1.770198 18 6 0 2.649626 -0.972635 1.061990 19 6 0 -5.304878 -1.123493 0.181521 20 6 0 -4.850653 -0.472858 -2.110423 21 6 0 -3.111922 2.667146 1.367499 22 6 0 2.402369 -1.318547 2.368230 23 6 0 -5.723341 -0.901802 -1.122337 24 6 0 3.944637 -0.566127 0.496867 25 6 0 -2.653400 3.757817 -0.355668 26 6 0 5.123531 -0.588500 1.258127 27 6 0 4.012534 -0.142298 -0.838902 28 6 0 6.332673 -0.196622 0.707975 29 6 0 5.216837 0.251303 -1.400576 30 6 0 6.386795 0.227268 -0.628476 31 6 0 7.632067 0.631918 -1.200415 32 1 0 -1.531290 -2.011215 1.029350 33 1 0 -0.370857 1.027316 1.166616 34 1 0 -1.849762 0.411557 1.941050 35 1 0 -0.150372 -2.115435 -1.698752 36 1 0 -1.797037 -2.688998 -1.360397 37 1 0 -0.407146 -3.490118 -0.606769 38 1 0 -1.063171 1.229314 -1.327840 39 1 0 -2.812911 0.067717 -2.525796 40 1 0 -5.990691 -1.460196 0.949697 41 1 0 -5.210845 -0.312629 -3.120350 42 1 0 -3.526587 2.297231 2.294920 43 1 0 3.085496 -1.356967 3.204662 44 1 0 -2.666595 4.519253 -1.123495 45 1 0 5.103913 -0.920233 2.290937 46 1 0 3.102739 -0.125527 -1.428270 47 1 0 7.237939 -0.218798 1.305225 48 1 0 5.258006 0.578695 -2.434062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616133 4.273542 6.296977 0.000000 5 N 5.081991 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333964 8.719876 3.128346 4.803030 7 N 5.937855 4.750812 6.550339 2.774373 1.351300 8 N 7.162860 4.990996 6.397773 4.786301 2.189984 9 N 9.353281 12.851146 15.796472 9.550678 11.078827 10 C 3.865288 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678387 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914425 4.091806 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653848 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965185 3.832681 6.107907 4.205307 1.342362 22 C 1.712523 6.007420 10.152228 5.143439 5.873028 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137369 5.196568 6.605748 25 C 7.079820 5.387875 6.623382 4.018331 2.089938 26 C 4.704441 8.722210 12.439756 6.561259 7.726162 27 C 4.975673 8.068271 11.082540 4.920072 6.692803 28 C 6.079266 9.998256 13.545097 7.484229 8.744565 29 C 6.293515 9.431199 12.304504 6.089746 7.842780 30 C 6.767551 10.322421 13.489057 7.286218 8.801460 31 C 8.192396 11.712861 14.749165 8.511258 10.037917 32 H 2.768476 2.335639 6.072312 3.304541 4.108582 33 H 3.280469 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381666 4.951593 6.939516 2.532281 5.194759 36 H 4.783736 3.902339 5.447980 3.104783 5.175962 37 H 3.818125 4.597136 7.066977 3.848513 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871823 3.461614 6.134068 4.881017 2.132005 43 H 2.447239 6.817476 11.111319 6.188424 6.698278 44 H 8.013478 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692573 12.674612 7.055253 7.966085 46 H 4.905846 7.453332 10.162595 3.997365 6.046937 47 H 6.778647 10.853246 14.536707 8.521253 9.645833 48 H 7.116989 9.911684 12.426767 6.247250 8.153878 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612266 10.682338 12.666000 0.000000 10 C 3.231408 2.975144 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578370 2.428357 3.609010 10.427792 1.547233 13 C 4.673095 3.425792 4.413724 11.829574 1.535099 14 C 3.026470 5.382756 7.028209 10.101639 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695323 12.928537 2.577940 17 C 5.502027 3.708721 4.733285 12.225790 2.548383 18 C 1.377346 5.984846 7.748977 6.865691 4.442053 19 C 6.853258 5.239071 5.248135 14.226299 3.868046 20 C 6.837347 4.737830 5.279646 13.580006 3.844457 21 C 6.049382 2.198897 1.323978 12.262074 3.605416 22 C 2.314934 6.472791 7.941884 7.775207 4.817181 23 C 7.397788 5.390301 5.499140 14.499886 4.333218 24 C 2.453921 6.697911 8.592404 5.395663 5.551380 25 C 6.390936 1.323776 1.353400 11.713776 4.126991 26 C 3.744087 7.869241 9.650936 4.833086 6.837463 27 C 2.830060 6.511831 8.586826 4.834392 5.615291 28 C 4.878650 8.728072 10.575684 3.510944 7.937050 29 C 4.215344 7.521624 9.610464 3.512008 6.907433 30 C 5.072482 8.577216 10.561836 2.592093 7.972803 31 C 6.467294 9.708473 11.697489 1.163263 9.290402 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956708 2.732892 4.161229 9.451465 2.160266 34 H 4.061706 3.303249 3.920119 11.111806 2.194169 35 H 2.797755 5.289831 7.174565 9.319124 2.831702 36 H 4.064218 5.509609 6.985306 11.066969 2.767779 37 H 3.259643 6.386863 7.987358 10.143906 3.502204 38 H 3.785933 1.919979 4.054046 9.718786 1.934199 39 H 5.275928 3.553410 4.964690 11.525920 2.708999 40 H 7.584333 6.075596 5.804472 15.064485 4.730885 41 H 7.579721 5.313031 5.865502 13.991199 4.713960 42 H 6.402711 3.228132 2.152452 12.870219 4.015212 43 H 3.358864 7.332995 8.684137 7.746890 5.836768 44 H 7.093252 2.103200 2.150051 11.871271 4.960903 45 H 4.107999 8.274715 9.898362 5.633975 7.127695 46 H 2.448956 5.778968 7.937021 5.653882 4.836739 47 H 5.845270 9.672701 11.442688 3.493067 8.914868 48 H 4.844357 7.665609 9.815230 3.495148 7.235744 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821705 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921107 18 C 3.675613 4.450121 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840972 5.828232 20 C 4.746621 4.806241 2.442609 4.686512 6.173818 21 C 4.908735 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585312 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570824 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704379 8.343397 6.610264 4.731302 27 C 5.221577 5.827106 7.066211 5.376356 4.121959 28 C 7.363540 7.833032 9.447717 7.685356 5.978773 29 C 6.584060 7.093836 8.336220 6.648810 5.507581 30 C 7.546183 8.008598 9.450228 7.707413 6.308817 31 C 8.920648 9.330621 10.749540 9.013530 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829397 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718926 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101405 2.874430 3.939326 6.406794 5.623078 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359226 6.877124 8.609992 6.919058 4.862488 46 H 4.568273 5.232664 6.222530 4.613672 3.713695 47 H 8.303204 8.733006 10.430756 8.661344 6.875693 48 H 7.046913 7.528463 8.586648 6.976522 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824346 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774560 4.309841 6.821787 4.537019 4.997875 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271657 9.174083 25 C 4.907325 4.345869 7.246310 5.580869 5.079931 26 C 9.131709 9.162862 2.511223 10.497477 10.528288 27 C 8.122978 7.588972 2.482009 9.424339 8.960029 28 C 10.328030 10.157970 3.780524 11.686266 11.536310 29 C 9.444111 8.757724 3.762024 10.728447 10.118431 30 C 10.474151 9.982417 4.273626 11.797282 11.356346 31 C 11.819739 11.200304 5.702437 13.128433 12.564511 32 H 2.737831 3.854100 4.308105 3.968228 4.821088 33 H 4.139578 4.492887 3.624095 5.471833 5.749615 34 H 2.893107 4.123966 4.788865 4.170149 5.118786 35 H 4.556732 3.846050 4.094835 5.575689 4.996016 36 H 3.357621 3.005542 5.346650 4.139234 3.846867 37 H 4.534871 4.633541 4.297247 5.496371 5.577597 38 H 4.024288 2.904979 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706026 4.802240 7.096319 4.396604 5.369692 43 H 7.580034 8.340402 2.220076 8.921449 9.592404 44 H 5.794191 4.896807 7.949803 6.364290 5.537627 45 H 9.253819 9.553524 2.745284 10.622329 10.893369 46 H 7.362243 6.631082 2.669138 8.618317 7.990145 47 H 11.258338 11.187212 4.656184 12.625507 12.564444 48 H 9.784756 8.841059 4.629541 11.014229 10.168357 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075055 8.853524 0.000000 24 C 7.810704 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632439 7.934570 0.000000 26 C 8.856291 3.028205 11.109429 1.403498 9.054030 27 C 7.969884 3.776492 9.769567 1.403040 7.738157 28 C 9.891234 4.411627 12.214532 2.425657 9.875142 29 C 9.103118 4.958786 11.004297 2.426308 8.679176 30 C 10.008124 5.219717 12.172678 2.803571 9.708982 31 C 11.232526 6.624899 13.443411 4.232401 10.783119 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825929 6.132690 4.648776 3.870786 34 H 2.647582 4.610462 5.110173 6.051165 4.137416 35 H 6.406696 4.867428 5.732638 4.897979 6.524117 36 H 6.152936 5.780641 4.320486 6.397096 6.580597 37 H 7.008955 4.632463 5.935244 5.357775 7.592185 38 H 3.678260 5.671199 5.128457 5.624172 3.141221 39 H 4.690862 7.285078 3.373465 7.429852 4.283893 40 H 5.049438 8.513270 2.162547 9.985749 6.330020 41 H 5.781464 9.439143 2.145188 9.847405 5.545496 42 H 1.081154 6.944907 5.170801 8.200671 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471829 44 H 3.135867 8.483304 6.223466 8.496767 1.081442 45 H 9.012323 2.731843 11.352541 2.165178 9.437402 46 H 7.364602 4.040697 8.865432 2.146876 7.025949 47 H 10.744867 5.071702 13.204330 3.408799 10.789375 48 H 9.427046 5.900526 11.158067 3.409678 8.775926 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141433 8.077001 7.520687 8.393764 33 H 5.727787 4.960264 6.829765 6.197983 7.037634 34 H 7.077664 6.511636 8.297144 7.818501 8.630023 35 H 6.236082 4.686405 7.176632 5.873439 7.026258 36 H 7.691751 6.364649 8.751130 7.605354 8.718683 37 H 6.518099 5.549356 7.615827 6.801289 7.744486 38 H 6.947443 5.280450 7.802329 6.356122 7.549516 39 H 8.816791 7.033947 9.704063 8.110281 9.394672 40 H 11.152620 10.246973 12.390333 11.578501 12.591280 41 H 11.227044 9.502881 12.162333 10.583581 11.874603 42 H 9.177523 8.521178 10.292847 9.710302 10.540689 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614953 8.149957 10.323787 8.968872 10.031453 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354996 3.255475 0.000000 34 H 9.991118 2.608150 1.779345 0.000000 35 H 8.268170 3.059467 4.258618 4.745711 0.000000 36 H 9.998104 2.498179 4.714952 4.529434 1.776223 37 H 9.053869 2.475427 4.853186 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460217 3.486850 39 H 10.543837 4.313186 4.529720 4.582422 3.541082 40 H 13.949174 4.494021 6.149578 4.651186 6.446158 41 H 13.019935 5.800374 6.602955 6.118750 5.556927 42 H 11.811273 4.913816 3.583906 2.548084 6.842504 43 H 6.635637 5.145360 4.667420 5.392695 5.923646 44 H 11.008166 6.969266 4.765359 5.189587 7.119085 45 H 4.581515 6.841620 5.918627 7.088701 6.704747 46 H 4.597874 5.574042 4.486463 6.013987 3.823039 47 H 2.675311 8.954789 7.711406 9.131699 8.198063 48 H 2.675982 8.049683 6.697032 8.348048 6.086835 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160638 4.704100 2.417849 0.000000 40 H 4.942997 6.141592 6.058144 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419903 7.186384 4.509241 5.359045 4.690383 43 H 6.815658 5.592484 6.666623 8.346200 9.352684 44 H 7.264374 8.337993 3.665572 4.669478 7.148535 45 H 8.005241 6.735932 7.466527 9.319498 11.188419 46 H 5.530262 4.930987 4.381836 6.019702 9.493500 47 H 9.738491 8.532559 8.828277 10.760036 13.291506 48 H 7.848835 7.210283 6.450140 8.087596 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.484545 7.609233 0.000000 44 H 5.814441 4.166836 9.292440 0.000000 45 H 11.663852 9.210733 2.258238 10.081028 0.000000 46 H 8.486096 7.979966 4.793829 7.412967 4.297529 47 H 13.212371 11.098870 4.705961 11.244892 2.453101 48 H 10.529117 10.123522 6.345218 8.946781 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685907398 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2627 2175. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 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 0.000000529 -0.000002841 -0.000002050 2 9 0.000000410 -0.000002058 -0.000000357 3 9 -0.000000229 0.000001378 0.000000297 4 8 -0.000000237 0.000001328 0.000000549 5 7 0.000000021 -0.000000967 0.000002942 6 7 0.000000023 -0.000000191 -0.000001363 7 7 -0.000000094 0.000000403 0.000003379 8 7 0.000000082 -0.000000995 0.000005004 9 7 -0.000000339 0.000002066 -0.000000580 10 6 -0.000000012 0.000000043 0.000000222 11 6 0.000000084 -0.000000291 -0.000001421 12 6 0.000000218 -0.000001245 0.000001303 13 6 -0.000000075 0.000000437 0.000000142 14 6 -0.000000101 0.000000967 -0.000002554 15 6 0.000000210 -0.000001051 -0.000001469 16 6 0.000000011 -0.000000654 -0.000000185 17 6 -0.000000338 0.000001834 0.000000553 18 6 0.000000208 -0.000001145 -0.000001566 19 6 0.000000129 -0.000000360 -0.000000032 20 6 -0.000000442 0.000002179 0.000000576 21 6 0.000000207 -0.000001519 0.000003663 22 6 0.000000538 -0.000002618 -0.000001773 23 6 -0.000000219 0.000001082 0.000000214 24 6 0.000000183 -0.000000462 -0.000001302 25 6 -0.000000251 0.000000379 0.000004834 26 6 0.000000342 -0.000001270 -0.000001584 27 6 -0.000000172 0.000001027 -0.000000940 28 6 0.000000133 -0.000000632 -0.000001393 29 6 -0.000000249 0.000001664 -0.000000674 30 6 -0.000000090 0.000000861 -0.000000925 31 6 -0.000000367 0.000001466 -0.000000711 32 1 0.000000278 -0.000001180 -0.000001846 33 1 0.000000193 -0.000001316 0.000001310 34 1 0.000000397 -0.000002206 0.000000900 35 1 -0.000000286 0.000001853 -0.000002218 36 1 -0.000000192 0.000001440 -0.000002521 37 1 -0.000000037 0.000000643 -0.000003690 38 1 -0.000000307 0.000001437 0.000001681 39 1 -0.000000502 0.000002697 0.000000739 40 1 0.000000222 -0.000001232 -0.000000324 41 1 -0.000000623 0.000003301 0.000000786 42 1 0.000000437 -0.000002648 0.000003319 43 1 0.000000707 -0.000003498 -0.000002016 44 1 -0.000000335 0.000001139 0.000005635 45 1 0.000000476 -0.000002411 -0.000001946 46 1 -0.000000281 0.000001621 -0.000000671 47 1 0.000000250 -0.000001256 -0.000001606 48 1 -0.000000511 0.000002801 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000033 Search for a local minimum. Step number 248 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 248 DE= 4.50D-11 DEPred=-1.35D-12 R=-3.33D+01 Trust test=-3.33D+01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.08478096D-12. 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=T Rises=F RFO-DIIS coefs: 0.13326 0.86674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 -0.00000 0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 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-0.00000 0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.282028D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717539 2.571037 2 9 0 -3.569023 -1.119695 1.742118 3 9 0 -7.011744 -1.113246 -1.426512 4 8 0 -0.871374 0.273065 -1.265550 5 7 0 -2.120332 2.042581 0.712816 6 7 0 1.547397 -1.021880 0.237517 7 7 0 -1.811953 2.737052 -0.404602 8 7 0 -3.473017 3.764848 0.721305 9 7 0 8.646053 0.961558 -1.665546 10 6 0 -1.558781 -0.215588 -0.141354 11 6 0 -0.888444 -1.567464 0.262999 12 6 0 -1.430077 0.804263 1.015050 13 6 0 -3.037043 -0.461440 -0.474262 14 6 0 -0.806241 -2.524838 -0.929116 15 6 0 0.476069 -1.387611 0.873746 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518170 -0.259376 -1.770198 18 6 0 2.649624 -0.972638 1.061988 19 6 0 -5.304878 -1.123490 0.181523 20 6 0 -4.850656 -0.472854 -2.110421 21 6 0 -3.111916 2.667145 1.367503 22 6 0 2.402368 -1.318556 2.368227 23 6 0 -5.723343 -0.901797 -1.122334 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653396 3.757817 -0.355664 26 6 0 5.123526 -0.588479 1.258134 27 6 0 4.012536 -0.142317 -0.838908 28 6 0 6.332667 -0.196600 0.707983 29 6 0 5.216839 0.251285 -1.400581 30 6 0 6.386794 0.227271 -0.628474 31 6 0 7.632065 0.631923 -1.200412 32 1 0 -1.531291 -2.011218 1.029345 33 1 0 -0.370854 1.027312 1.166614 34 1 0 -1.849758 0.411553 1.941049 35 1 0 -0.150372 -2.115435 -1.698757 36 1 0 -1.797039 -2.688996 -1.360403 37 1 0 -0.407149 -3.490120 -0.606776 38 1 0 -1.063171 1.229313 -1.327842 39 1 0 -2.812913 0.067719 -2.525796 40 1 0 -5.990692 -1.460193 0.949700 41 1 0 -5.210849 -0.312624 -3.120348 42 1 0 -3.526579 2.297230 2.294925 43 1 0 3.085495 -1.356981 3.204658 44 1 0 -2.666592 4.519254 -1.123490 45 1 0 5.103904 -0.920194 2.290949 46 1 0 3.102745 -0.125561 -1.428281 47 1 0 7.237930 -0.218759 1.305238 48 1 0 5.258012 0.578662 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437680 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081993 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128346 4.803026 7 N 5.937858 4.750811 6.550338 2.774373 1.351300 8 N 7.162861 4.990995 6.397774 4.786301 2.189984 9 N 9.353281 12.851143 15.796473 9.550677 11.078820 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383437 2.818811 5.028329 15 C 1.750525 4.145916 7.837973 3.024903 4.305045 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257458 9.977698 4.400755 5.653844 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965186 3.832681 6.107909 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143441 5.873027 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636240 11.137370 5.196568 6.605742 25 C 7.079822 5.387874 6.623381 4.018331 2.089938 26 C 4.704441 8.722204 12.439755 6.561255 7.726146 27 C 4.975674 8.068272 11.082543 4.920076 6.692810 28 C 6.079267 9.998251 13.545096 7.484226 8.744550 29 C 6.293515 9.431199 12.304506 6.089750 7.842784 30 C 6.767551 10.322418 13.489058 7.286218 8.801454 31 C 8.192396 11.712858 14.749166 8.511258 10.037910 32 H 2.768475 2.335639 6.072311 3.304541 4.108582 33 H 3.280472 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349141 3.355398 2.059616 35 H 4.381665 4.951595 6.939519 2.532281 5.194759 36 H 4.783735 3.902342 5.447983 3.104781 5.175962 37 H 3.818123 4.597136 7.066978 3.848513 5.940294 38 H 5.212531 4.606711 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871823 3.461614 6.134071 4.881018 2.132005 43 H 2.447239 6.817473 11.111318 6.188427 6.698278 44 H 8.013480 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692565 12.674610 7.055247 7.966061 46 H 4.905846 7.453336 10.162599 3.997375 6.046955 47 H 6.778647 10.853239 14.536705 8.521248 9.645812 48 H 7.116989 9.911686 12.426771 6.247256 8.153890 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953515 2.254588 0.000000 9 N 7.612266 10.682333 12.665992 0.000000 10 C 3.231407 2.975144 4.500261 10.384964 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427786 1.547233 13 C 4.673094 3.425792 4.413724 11.829573 1.535099 14 C 3.026471 5.382756 7.028210 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695323 12.928536 2.577940 17 C 5.502027 3.708721 4.733287 12.225791 2.548383 18 C 1.377346 5.984844 7.748973 6.865691 4.442053 19 C 6.853258 5.239070 5.248135 14.226299 3.868046 20 C 6.837347 4.737829 5.279647 13.580007 3.844457 21 C 6.049378 2.198897 1.323978 12.262065 3.605417 22 C 2.314934 6.472792 7.941882 7.775208 4.817181 23 C 7.397788 5.390300 5.499140 14.499886 4.333218 24 C 2.453921 6.697907 8.592398 5.395663 5.551379 25 C 6.390933 1.323776 1.353400 11.713770 4.126992 26 C 3.744088 7.869226 9.650917 4.833085 6.837459 27 C 2.830059 6.511840 8.586834 4.834392 5.615294 28 C 4.878651 8.728058 10.575665 3.510944 7.937045 29 C 4.215343 7.521631 9.610469 3.512008 6.907435 30 C 5.072482 8.577212 10.561829 2.592093 7.972802 31 C 6.467294 9.708468 11.697481 1.163263 9.290400 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956703 2.732892 4.161228 9.451458 2.160266 34 H 4.061701 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174566 9.319125 2.831702 36 H 4.064219 5.509608 6.985307 11.066970 2.767778 37 H 3.259646 6.386863 7.987359 10.143909 3.502204 38 H 3.785932 1.919979 4.054046 9.718784 1.934198 39 H 5.275929 3.553410 4.964692 11.525922 2.708999 40 H 7.584333 6.075595 5.804472 15.064484 4.730885 41 H 7.579722 5.313030 5.865503 13.991201 4.713961 42 H 6.402706 3.228132 2.152452 12.870210 4.015213 43 H 3.358864 7.332998 8.684138 7.746891 5.836769 44 H 7.093250 2.103200 2.150051 11.871265 4.960903 45 H 4.108001 8.274692 9.898332 5.633974 7.127688 46 H 2.448954 5.778990 7.937043 5.653882 4.836746 47 H 5.845271 9.672681 11.442661 3.493067 8.914862 48 H 4.844355 7.665624 9.815246 3.495149 7.235748 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072618 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821707 4.490067 17 C 3.572176 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450117 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840975 5.828232 20 C 4.746621 4.806242 2.442609 4.686514 6.173818 21 C 4.908735 2.534391 3.631219 6.127585 5.436771 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181649 6.530931 24 C 4.941258 5.570819 7.049673 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704366 8.343394 6.610271 4.731302 27 C 5.221576 5.827110 7.066213 5.376352 4.121959 28 C 7.363541 7.833020 9.447714 7.685363 5.978773 29 C 6.584059 7.093839 8.336223 6.648807 5.507581 30 C 7.546183 8.008593 9.450227 7.707415 6.308817 31 C 8.920648 9.330616 10.749539 9.013532 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128194 35 H 2.166450 4.186529 3.545131 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762284 3.871993 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616222 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101406 2.874430 3.939328 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359228 6.877105 8.609987 6.919070 4.862489 46 H 4.568271 5.232677 6.222536 4.613661 3.713694 47 H 8.303206 8.732990 10.430752 8.661353 6.875694 48 H 7.046912 7.528470 8.586652 6.976515 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774560 4.309842 6.821782 4.537020 4.997876 22 C 6.661481 7.300767 1.373701 8.013824 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920403 7.805585 1.470261 9.271657 9.174084 25 C 4.907324 4.345870 7.246307 5.580868 5.079931 26 C 9.131705 9.162861 2.511223 10.497473 10.528287 27 C 8.122980 7.588975 2.482009 9.424341 8.960032 28 C 10.328026 10.157968 3.780524 11.686263 11.536309 29 C 9.444112 8.757727 3.762024 10.728448 10.118434 30 C 10.474150 9.982418 4.273626 11.797281 11.356347 31 C 11.819737 11.200304 5.702437 13.128432 12.564512 32 H 2.737831 3.854099 4.308105 3.968227 4.821087 33 H 4.139578 4.492887 3.624091 5.471833 5.749615 34 H 2.893107 4.123967 4.788860 4.170149 5.118786 35 H 4.556734 3.846053 4.094835 5.575692 4.996019 36 H 3.357624 3.005541 5.346651 4.139237 3.846868 37 H 4.534872 4.633542 4.297249 5.496372 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654789 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706028 4.802242 7.096313 4.396606 5.369694 43 H 7.580032 8.340403 2.220076 8.921447 9.592405 44 H 5.794190 4.896807 7.949801 6.364289 5.537627 45 H 9.253813 9.553521 2.745284 10.622324 10.893367 46 H 7.362248 6.631088 2.669138 8.618321 7.990151 47 H 11.258333 11.187209 4.656184 12.625503 12.564442 48 H 9.784759 8.841064 4.629541 11.014232 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075056 8.853524 0.000000 24 C 7.810697 2.539041 9.808379 0.000000 25 C 2.090242 7.664848 5.632438 7.934566 0.000000 26 C 8.856272 3.028204 11.109427 1.403498 9.054013 27 C 7.969890 3.776493 9.769569 1.403040 7.738167 28 C 9.891216 4.411627 12.214530 2.425657 9.875125 29 C 9.103122 4.958786 11.004299 2.426308 8.679183 30 C 10.008117 5.219718 12.172678 2.803571 9.708976 31 C 11.232517 6.624899 13.443412 4.232401 10.783113 32 H 4.949729 4.212607 4.840851 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648770 3.870787 34 H 2.647582 4.610459 5.110173 6.051159 4.137416 35 H 6.406697 4.867428 5.732642 4.897980 6.524118 36 H 6.152937 5.780640 4.320489 6.397098 6.580597 37 H 7.008955 4.632463 5.935245 5.357779 7.592185 38 H 3.678260 5.671201 5.128456 5.624172 3.141222 39 H 4.690863 7.285079 3.373465 7.429854 4.283893 40 H 5.049438 8.513268 2.162547 9.985747 6.330019 41 H 5.781466 9.439143 2.145188 9.847407 5.545497 42 H 1.081154 6.944904 5.170803 8.200663 3.149823 43 H 7.614238 1.080627 9.824748 2.948848 8.471831 44 H 3.135867 8.483305 6.223465 8.496764 1.081442 45 H 9.012295 2.731843 11.352538 2.165178 9.437376 46 H 7.364620 4.040698 8.865437 2.146876 7.025973 47 H 10.744842 5.071702 13.204327 3.408799 10.789350 48 H 9.427058 5.900527 11.158072 3.409678 8.775943 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141432 8.077002 7.520687 8.393764 33 H 5.727771 4.960268 6.829750 6.197985 7.037628 34 H 7.077650 6.511638 8.297131 7.818502 8.630017 35 H 6.236088 4.686400 7.176637 5.873434 7.026259 36 H 7.691757 6.364644 8.751136 7.605350 8.718684 37 H 6.518111 5.549350 7.615838 6.801285 7.744490 38 H 6.947436 5.280458 7.802322 6.356128 7.549515 39 H 8.816790 7.033951 9.704062 8.110285 9.394674 40 H 11.152616 10.246974 12.390330 11.578503 12.591279 41 H 11.227044 9.502884 12.162333 10.583585 11.874605 42 H 9.177503 8.521183 10.292828 9.710304 10.540681 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614936 8.149968 10.323770 8.968880 10.031448 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354990 3.255476 0.000000 34 H 9.991112 2.608150 1.779345 0.000000 35 H 8.268171 3.059467 4.258617 4.745711 0.000000 36 H 9.998105 2.498180 4.714951 4.529434 1.776223 37 H 9.053873 2.475426 4.853186 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543839 4.313185 4.529720 4.582422 3.541084 40 H 13.949173 4.494021 6.149578 4.651186 6.446161 41 H 13.019937 5.800372 6.602955 6.118750 5.556931 42 H 11.811264 4.913816 3.583906 2.548084 6.842505 43 H 6.635638 5.145360 4.667421 5.392693 5.923644 44 H 11.008160 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841623 5.918605 7.088681 6.704758 46 H 4.597874 5.574040 4.486478 6.013998 3.823026 47 H 2.675311 8.954790 7.711387 9.131683 8.198071 48 H 2.675982 8.049681 6.697040 8.348054 6.086827 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986574 4.819061 0.000000 39 H 3.160636 4.704100 2.417849 0.000000 40 H 4.943001 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509242 5.359047 4.690384 43 H 6.815657 5.592483 6.666626 8.346202 9.352681 44 H 7.264373 8.337994 3.665573 4.669479 7.148534 45 H 8.005252 6.735951 7.466515 9.319496 11.188414 46 H 5.530252 4.930972 4.381852 6.019710 9.493504 47 H 9.738500 8.532575 8.828267 10.760034 13.291501 48 H 7.848827 7.210273 6.450151 8.087602 11.922255 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.484546 7.609230 0.000000 44 H 5.814441 4.166836 9.292443 0.000000 45 H 11.663851 9.210704 2.258235 10.081002 0.000000 46 H 8.486102 7.979982 4.793831 7.412992 4.297529 47 H 13.212370 11.098843 4.705961 11.244867 2.453101 48 H 10.529122 10.123533 6.345220 8.946800 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686450218 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 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 0.000000570 -0.000002855 -0.000001969 2 9 0.000000396 -0.000002050 -0.000000408 3 9 -0.000000257 0.000001370 0.000000280 4 8 -0.000000264 0.000001374 0.000000578 5 7 0.000000062 -0.000000858 0.000002785 6 7 0.000000141 -0.000000240 -0.000001363 7 7 -0.000000140 0.000000370 0.000003524 8 7 0.000000010 -0.000000893 0.000005006 9 7 -0.000000366 0.000002052 -0.000000570 10 6 -0.000000030 0.000000088 0.000000181 11 6 0.000000068 -0.000000321 -0.000001483 12 6 0.000000178 -0.000001172 0.000001280 13 6 -0.000000085 0.000000419 0.000000190 14 6 -0.000000118 0.000000977 -0.000002541 15 6 0.000000200 -0.000000994 -0.000001486 16 6 0.000000100 -0.000000653 -0.000000134 17 6 -0.000000331 0.000001847 0.000000543 18 6 0.000000217 -0.000001134 -0.000001518 19 6 0.000000091 -0.000000366 -0.000000053 20 6 -0.000000421 0.000002185 0.000000553 21 6 0.000000255 -0.000001656 0.000003685 22 6 0.000000532 -0.000002579 -0.000001855 23 6 -0.000000205 0.000001071 0.000000234 24 6 0.000000132 -0.000000472 -0.000001316 25 6 -0.000000145 0.000000274 0.000004761 26 6 0.000000239 -0.000001293 -0.000001593 27 6 -0.000000179 0.000001007 -0.000000841 28 6 0.000000146 -0.000000670 -0.000001326 29 6 -0.000000349 0.000001676 -0.000000718 30 6 -0.000000163 0.000000832 -0.000000914 31 6 -0.000000164 0.000001539 -0.000000796 32 1 0.000000259 -0.000001205 -0.000001824 33 1 0.000000202 -0.000001324 0.000001314 34 1 0.000000386 -0.000002229 0.000000929 35 1 -0.000000283 0.000001858 -0.000002217 36 1 -0.000000198 0.000001438 -0.000002521 37 1 -0.000000027 0.000000637 -0.000003688 38 1 -0.000000286 0.000001416 0.000001672 39 1 -0.000000516 0.000002699 0.000000742 40 1 0.000000227 -0.000001237 -0.000000317 41 1 -0.000000619 0.000003299 0.000000799 42 1 0.000000399 -0.000002662 0.000003354 43 1 0.000000674 -0.000003492 -0.000002038 44 1 -0.000000347 0.000001161 0.000005641 45 1 0.000000492 -0.000002436 -0.000001962 46 1 -0.000000274 0.000001658 -0.000000663 47 1 0.000000288 -0.000001287 -0.000001610 48 1 -0.000000496 0.000002833 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000018 Search for a local minimum. Step number 249 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 249 DE= -3.50D-11 DEPred=-8.28D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-6.20040038D-13. 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=T Rises=F RFO-DIIS coefs: 0.64217 0.35783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 -0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 -0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 -0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 0.00000 0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 -0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 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0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 -0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 -0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 -0.00000 -0.00000 0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 -0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 -0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 -0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 -0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 0.00000 0.00000 2.07193 A72 2.11027 0.00000 -0.00000 -0.00000 -0.00000 2.11027 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.249532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571035 2 9 0 -3.569021 -1.119690 1.742121 3 9 0 -7.011748 -1.113243 -1.426502 4 8 0 -0.871375 0.273059 -1.265555 5 7 0 -2.120326 2.042581 0.712809 6 7 0 1.547396 -1.021881 0.237517 7 7 0 -1.811949 2.737048 -0.404613 8 7 0 -3.473006 3.764852 0.721298 9 7 0 8.646048 0.961575 -1.665538 10 6 0 -1.558780 -0.215591 -0.141356 11 6 0 -0.888445 -1.567468 0.262998 12 6 0 -1.430072 0.804262 1.015045 13 6 0 -3.037043 -0.461442 -0.474262 14 6 0 -0.806243 -2.524843 -0.929116 15 6 0 0.476068 -1.387615 0.873746 16 6 0 -3.968786 -0.897414 0.469188 17 6 0 -3.518173 -0.259380 -1.770197 18 6 0 2.649623 -0.972642 1.061988 19 6 0 -5.304879 -1.123486 0.181529 20 6 0 -4.850659 -0.472857 -2.110417 21 6 0 -3.111905 2.667150 1.367498 22 6 0 2.402367 -1.318564 2.368226 23 6 0 -5.723345 -0.901796 -1.122328 24 6 0 3.944634 -0.566128 0.496868 25 6 0 -2.653389 3.757816 -0.355674 26 6 0 5.123526 -0.588491 1.258132 27 6 0 4.012532 -0.142302 -0.838902 28 6 0 6.332666 -0.196607 0.707983 29 6 0 5.216834 0.251304 -1.400573 30 6 0 6.386791 0.227279 -0.628470 31 6 0 7.632061 0.631936 -1.200406 32 1 0 -1.531293 -2.011220 1.029345 33 1 0 -0.370849 1.027309 1.166606 34 1 0 -1.849753 0.411555 1.941046 35 1 0 -0.150373 -2.115443 -1.698756 36 1 0 -1.797041 -2.689000 -1.360403 37 1 0 -0.407153 -3.490125 -0.606773 38 1 0 -1.063170 1.229307 -1.327849 39 1 0 -2.812916 0.067712 -2.525797 40 1 0 -5.990691 -1.460185 0.949708 41 1 0 -5.210854 -0.312629 -3.120344 42 1 0 -3.526566 2.297239 2.294922 43 1 0 3.085494 -1.356990 3.204657 44 1 0 -2.666585 4.519250 -1.123502 45 1 0 5.103906 -0.920218 2.290944 46 1 0 3.102739 -0.125538 -1.428273 47 1 0 7.237931 -0.218774 1.305235 48 1 0 5.258005 0.578693 -2.434060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616139 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128346 4.803021 7 N 5.937864 4.750810 6.550337 2.774373 1.351300 8 N 7.162866 4.990997 6.397777 4.786302 2.189984 9 N 9.353281 12.851137 15.796474 9.550675 11.078805 10 C 3.865291 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914422 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977697 4.400756 5.653840 19 C 6.535788 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832683 6.107912 4.205309 1.342362 22 C 1.712523 6.007415 10.152226 5.143444 5.873028 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636236 11.137370 5.196568 6.605735 25 C 7.079828 5.387874 6.623382 4.018331 2.089938 26 C 4.704441 8.722201 12.439755 6.561258 7.726144 27 C 4.975674 8.068266 11.082543 4.920072 6.692792 28 C 6.079266 9.998247 13.545097 7.484227 8.744545 29 C 6.293515 9.431193 12.304507 6.089745 7.842766 30 C 6.767551 10.322413 13.489058 7.286216 8.801442 31 C 8.192396 11.712852 14.749167 8.511255 10.037897 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280479 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381662 4.951597 6.939524 2.532281 5.194759 36 H 4.783734 3.902346 5.447986 3.104778 5.175962 37 H 3.818119 4.597138 7.066979 3.848513 5.940294 38 H 5.212536 4.606711 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461618 6.134076 4.881019 2.132005 43 H 2.447239 6.817470 11.111316 6.188430 6.698280 44 H 8.013487 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692563 12.674610 7.055252 7.966067 46 H 4.905846 7.453329 10.162599 3.997367 6.046931 47 H 6.778647 10.853236 14.536706 8.521250 9.645811 48 H 7.116989 9.911679 12.426772 6.247249 8.153865 6 7 8 9 10 6 N 0.000000 7 N 5.082034 0.000000 8 N 6.953509 2.254588 0.000000 9 N 7.612266 10.682319 12.665971 0.000000 10 C 3.231405 2.975143 4.500262 10.384960 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578361 2.428357 3.609010 10.427775 1.547233 13 C 4.673093 3.425791 4.413727 11.829571 1.535099 14 C 3.026474 5.382754 7.028211 10.101646 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522447 4.315645 4.695326 12.928532 2.577940 17 C 5.502028 3.708720 4.733290 12.225791 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853256 5.239069 5.248138 14.226296 3.868046 20 C 6.837348 4.737828 5.279651 13.580009 3.844457 21 C 6.049372 2.198897 1.323978 12.262046 3.605418 22 C 2.314934 6.472795 7.941883 7.775207 4.817182 23 C 7.397788 5.390299 5.499144 14.499886 4.333218 24 C 2.453921 6.697901 8.592388 5.395662 5.551377 25 C 6.390928 1.323776 1.353400 11.713752 4.126992 26 C 3.744087 7.869227 9.650914 4.833085 6.837459 27 C 2.830059 6.511823 8.586813 4.834392 5.615289 28 C 4.878651 8.728055 10.575658 3.510943 7.937044 29 C 4.215343 7.521612 9.610446 3.512008 6.907429 30 C 5.072482 8.577201 10.561812 2.592093 7.972798 31 C 6.467294 9.708455 11.697462 1.163263 9.290396 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956696 2.732893 4.161228 9.451444 2.160266 34 H 4.061696 3.303249 3.920119 11.111787 2.194169 35 H 2.797758 5.289830 7.174567 9.319130 2.831703 36 H 4.064221 5.509606 6.985309 11.066975 2.767778 37 H 3.259650 6.386862 7.987360 10.143919 3.502204 38 H 3.785931 1.919978 4.054047 9.718778 1.934198 39 H 5.275930 3.553409 4.964694 11.525924 2.708999 40 H 7.584331 6.075594 5.804475 15.064481 4.730885 41 H 7.579724 5.313029 5.865507 13.991205 4.713961 42 H 6.402700 3.228132 2.152452 12.870190 4.015215 43 H 3.358864 7.333002 8.684138 7.746890 5.836770 44 H 7.093246 2.103200 2.150051 11.871248 4.960903 45 H 4.108000 8.274700 9.898338 5.633974 7.127691 46 H 2.448955 5.778965 7.937015 5.653883 4.836737 47 H 5.845271 9.672682 11.442658 3.493067 8.914862 48 H 4.844356 7.665598 9.815215 3.495149 7.235741 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490066 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450113 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570812 7.049672 5.332995 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704365 8.343394 6.610270 4.731302 27 C 5.221576 5.827096 7.066210 5.376359 4.121959 28 C 7.363540 7.833016 9.447714 7.685363 5.978773 29 C 6.584060 7.093824 8.336219 6.648814 5.507581 30 C 7.546184 8.008583 9.450225 7.707419 6.308817 31 C 8.920648 9.330605 10.749537 9.013536 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128192 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092272 3.427713 5.616225 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874430 3.939331 6.406798 5.623075 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359227 6.877109 8.609988 6.919065 4.862489 46 H 4.568272 5.232658 6.222531 4.613672 3.713695 47 H 8.303205 8.732989 10.430752 8.661352 6.875693 48 H 7.046913 7.528452 8.586647 6.976525 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309845 6.821777 4.537023 4.997880 22 C 6.661479 7.300768 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920400 7.805586 1.470261 9.271655 9.174085 25 C 4.907324 4.345871 7.246304 5.580868 5.079932 26 C 9.131703 9.162862 2.511223 10.497472 10.528289 27 C 8.122976 7.588975 2.482009 9.424338 8.960032 28 C 10.328024 10.157970 3.780524 11.686262 11.536311 29 C 9.444108 8.757726 3.762024 10.728445 10.118434 30 C 10.474147 9.982419 4.273626 11.797279 11.356348 31 C 11.819734 11.200305 5.702437 13.128430 12.564514 32 H 2.737829 3.854097 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749616 34 H 2.893107 4.123967 4.788855 4.170149 5.118786 35 H 4.556737 3.846056 4.094836 5.575695 4.996023 36 H 3.357627 3.005541 5.346652 4.139241 3.846869 37 H 4.534873 4.633542 4.297251 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706032 4.802246 7.096306 4.396611 5.369699 43 H 7.580031 8.340404 2.220076 8.921445 9.592405 44 H 5.794190 4.896807 7.949799 6.364288 5.537627 45 H 9.253813 9.553524 2.745284 10.622323 10.893369 46 H 7.362243 6.631086 2.669138 8.618318 7.990150 47 H 11.258331 11.187211 4.656184 12.625502 12.564444 48 H 9.784754 8.841062 4.629541 11.014229 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810687 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632439 7.934559 0.000000 26 C 8.856268 3.028204 11.109427 1.403498 9.054013 27 C 7.969871 3.776492 9.769569 1.403040 7.738148 28 C 9.891208 4.411627 12.214530 2.425657 9.875121 29 C 9.103100 4.958786 11.004299 2.426308 8.679161 30 C 10.008101 5.219717 12.172678 2.803570 9.708962 31 C 11.232500 6.624899 13.443412 4.232401 10.783097 32 H 4.949730 4.212607 4.840849 5.688375 6.038141 33 H 3.200442 3.825930 6.132690 4.648762 3.870787 34 H 2.647583 4.610458 5.110173 6.051152 4.137416 35 H 6.406698 4.867426 5.732646 4.897982 6.524118 36 H 6.152939 5.780640 4.320491 6.397099 6.580596 37 H 7.008957 4.632462 5.935246 5.357783 7.592185 38 H 3.678261 5.671205 5.128457 5.624170 3.141222 39 H 4.690866 7.285081 3.373465 7.429856 4.283894 40 H 5.049441 8.513265 2.162546 9.985745 6.330019 41 H 5.781470 9.439144 2.145188 9.847409 5.545497 42 H 1.081154 6.944901 5.170809 8.200653 3.149823 43 H 7.614238 1.080627 9.824747 2.948848 8.471834 44 H 3.135867 8.483308 6.223465 8.496757 1.081442 45 H 9.012298 2.731843 11.352539 2.165178 9.437384 46 H 7.364595 4.040697 8.865435 2.146876 7.025946 47 H 10.744838 5.071702 13.204327 3.408799 10.789351 48 H 9.427030 5.900526 11.158071 3.409678 8.775913 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520688 8.393764 33 H 5.727769 4.960250 6.829745 6.197967 7.037616 34 H 7.077647 6.511625 8.297126 7.818488 8.630007 35 H 6.236087 4.686407 7.176638 5.873442 7.026263 36 H 7.691756 6.364650 8.751137 7.605357 8.718688 37 H 6.518111 5.549362 7.615840 6.801298 7.744498 38 H 6.947438 5.280448 7.802323 6.356118 7.549510 39 H 8.816793 7.033951 9.704065 8.110286 9.394675 40 H 11.152614 10.246971 12.390327 11.578500 12.591276 41 H 11.227046 9.502886 12.162336 10.583587 11.874608 42 H 9.177498 8.521163 10.292818 9.710282 10.540664 43 H 2.921151 4.322642 4.257229 5.323285 5.301068 44 H 9.614937 8.149949 10.323767 8.968858 10.031434 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354977 3.255477 0.000000 34 H 9.991101 2.608152 1.779345 0.000000 35 H 8.268176 3.059467 4.258615 4.745710 0.000000 36 H 9.998109 2.498180 4.714950 4.529436 1.776222 37 H 9.053881 2.475426 4.853185 4.878072 1.774293 38 H 8.716659 4.034416 2.596616 3.460217 3.486850 39 H 10.543840 4.313183 4.529720 4.582423 3.541087 40 H 13.949170 4.494020 6.149578 4.651186 6.446165 41 H 13.019940 5.800370 6.602956 6.118750 5.556934 42 H 11.811245 4.913819 3.583904 2.548084 6.842507 43 H 6.635637 5.145359 4.667423 5.392693 5.923643 44 H 11.008144 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841621 5.918610 7.088683 6.704753 46 H 4.597874 5.574041 4.486454 6.013980 3.823038 47 H 2.675311 8.954790 7.711386 9.131679 8.198070 48 H 2.675982 8.049683 6.697018 8.348036 6.086838 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160634 4.704099 2.417849 0.000000 40 H 4.943006 6.141595 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359051 4.690389 43 H 6.815656 5.592482 6.666630 8.346204 9.352678 44 H 7.264372 8.337993 3.665572 4.669479 7.148533 45 H 8.005248 6.735945 7.466522 9.319500 11.188412 46 H 5.530261 4.930989 4.381837 6.019708 9.493501 47 H 9.738499 8.532574 8.828270 10.760038 13.291499 48 H 7.848836 7.210290 6.450136 8.087601 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.484547 7.609228 0.000000 44 H 5.814441 4.166836 9.292447 0.000000 45 H 11.663853 9.210705 2.258236 10.081011 0.000000 46 H 8.486103 7.979957 4.793830 7.412964 4.297529 47 H 13.212373 11.098837 4.705961 11.244869 2.453101 48 H 10.529124 10.123505 6.345219 8.946769 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687878317 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2256 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2821 2482. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 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 0.000000568 -0.000002847 -0.000001931 2 9 0.000000370 -0.000002054 -0.000000438 3 9 -0.000000260 0.000001370 0.000000272 4 8 -0.000000262 0.000001357 0.000000583 5 7 0.000000147 -0.000000865 0.000002752 6 7 0.000000101 -0.000000239 -0.000001343 7 7 -0.000000195 0.000000365 0.000003549 8 7 0.000000026 -0.000000881 0.000004939 9 7 -0.000000351 0.000002055 -0.000000591 10 6 -0.000000019 0.000000114 0.000000159 11 6 0.000000101 -0.000000357 -0.000001471 12 6 0.000000179 -0.000001162 0.000001269 13 6 -0.000000080 0.000000416 0.000000207 14 6 -0.000000123 0.000000980 -0.000002539 15 6 0.000000224 -0.000000977 -0.000001543 16 6 0.000000138 -0.000000646 -0.000000068 17 6 -0.000000351 0.000001850 0.000000506 18 6 0.000000245 -0.000001135 -0.000001497 19 6 0.000000066 -0.000000371 -0.000000073 20 6 -0.000000406 0.000002191 0.000000546 21 6 0.000000210 -0.000001651 0.000003659 22 6 0.000000504 -0.000002583 -0.000001875 23 6 -0.000000200 0.000001067 0.000000245 24 6 0.000000091 -0.000000469 -0.000001337 25 6 -0.000000145 0.000000299 0.000004813 26 6 0.000000269 -0.000001277 -0.000001585 27 6 -0.000000145 0.000001014 -0.000000872 28 6 0.000000159 -0.000000622 -0.000001439 29 6 -0.000000255 0.000001657 -0.000000645 30 6 -0.000000122 0.000000846 -0.000000969 31 6 -0.000000316 0.000001493 -0.000000694 32 1 0.000000261 -0.000001211 -0.000001816 33 1 0.000000221 -0.000001339 0.000001313 34 1 0.000000376 -0.000002234 0.000000939 35 1 -0.000000281 0.000001861 -0.000002221 36 1 -0.000000203 0.000001438 -0.000002521 37 1 -0.000000027 0.000000639 -0.000003690 38 1 -0.000000308 0.000001410 0.000001681 39 1 -0.000000508 0.000002709 0.000000742 40 1 0.000000235 -0.000001239 -0.000000309 41 1 -0.000000617 0.000003299 0.000000809 42 1 0.000000388 -0.000002670 0.000003380 43 1 0.000000676 -0.000003495 -0.000002036 44 1 -0.000000347 0.000001155 0.000005657 45 1 0.000000489 -0.000002422 -0.000001942 46 1 -0.000000282 0.000001634 -0.000000666 47 1 0.000000267 -0.000001273 -0.000001599 48 1 -0.000000505 0.000002800 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000016 Search for a local minimum. Step number 250 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 250 DE= -2.73D-11 DEPred=-2.25D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.46431504D-13. 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=T Rises=F RFO-DIIS coefs: 0.57722 0.42278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 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D114 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 -0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.708194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717529 2.571040 2 9 0 -3.569025 -1.119698 1.742117 3 9 0 -7.011742 -1.113252 -1.426518 4 8 0 -0.871374 0.273069 -1.265547 5 7 0 -2.120337 2.042582 0.712818 6 7 0 1.547398 -1.021878 0.237518 7 7 0 -1.811956 2.737054 -0.404599 8 7 0 -3.473025 3.764846 0.721306 9 7 0 8.646056 0.961548 -1.665551 10 6 0 -1.558781 -0.215586 -0.141352 11 6 0 -0.888443 -1.567462 0.263001 12 6 0 -1.430080 0.804264 1.015053 13 6 0 -3.037042 -0.461440 -0.474262 14 6 0 -0.806239 -2.524835 -0.929114 15 6 0 0.476070 -1.387607 0.873748 16 6 0 -3.968786 -0.897419 0.469183 17 6 0 -3.518169 -0.259376 -1.770198 18 6 0 2.649626 -0.972635 1.061989 19 6 0 -5.304878 -1.123494 0.181519 20 6 0 -4.850653 -0.472855 -2.110423 21 6 0 -3.111923 2.667144 1.367504 22 6 0 2.402369 -1.318549 2.368229 23 6 0 -5.723341 -0.901800 -1.122338 24 6 0 3.944638 -0.566127 0.496867 25 6 0 -2.653401 3.757818 -0.355662 26 6 0 5.123529 -0.588484 1.258131 27 6 0 4.012537 -0.142315 -0.838908 28 6 0 6.332670 -0.196607 0.707980 29 6 0 5.216841 0.251285 -1.400582 30 6 0 6.386796 0.227266 -0.628477 31 6 0 7.632068 0.631915 -1.200416 32 1 0 -1.531290 -2.011216 1.029347 33 1 0 -0.370857 1.027315 1.166618 34 1 0 -1.849762 0.411554 1.941051 35 1 0 -0.150371 -2.115431 -1.698755 36 1 0 -1.797037 -2.688995 -1.360401 37 1 0 -0.407146 -3.490116 -0.606774 38 1 0 -1.063171 1.229317 -1.327838 39 1 0 -2.812911 0.067722 -2.525795 40 1 0 -5.990691 -1.460198 0.949695 41 1 0 -5.210846 -0.312624 -3.120350 42 1 0 -3.526588 2.297227 2.294924 43 1 0 3.085495 -1.356970 3.204660 44 1 0 -2.666596 4.519255 -1.123487 45 1 0 5.103907 -0.920201 2.290946 46 1 0 3.102745 -0.125555 -1.428280 47 1 0 7.237934 -0.218770 1.305233 48 1 0 5.258013 0.578663 -2.434072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081989 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333964 8.719876 3.128346 4.803031 7 N 5.937854 4.750812 6.550339 2.774374 1.351300 8 N 7.162859 4.990996 6.397773 4.786301 2.189984 9 N 9.353281 12.851147 15.796473 9.550679 11.078830 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918841 14 C 3.914426 4.091806 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257460 9.977698 4.400754 5.653847 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965183 3.832681 6.107907 4.205307 1.342362 22 C 1.712523 6.007420 10.152227 5.143439 5.873027 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137370 5.196568 6.605748 25 C 7.079819 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722208 12.439755 6.561256 7.726154 27 C 4.975674 8.068274 11.082542 4.920076 6.692815 28 C 6.079266 9.998255 13.545097 7.484227 8.744559 29 C 6.293515 9.431202 12.304506 6.089751 7.842791 30 C 6.767551 10.322422 13.489058 7.286219 8.801463 31 C 8.192396 11.712861 14.749166 8.511259 10.037920 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280468 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349140 3.355398 2.059616 35 H 4.381666 4.951593 6.939516 2.532281 5.194759 36 H 4.783737 3.902339 5.447980 3.104783 5.175962 37 H 3.818126 4.597135 7.066976 3.848514 5.940294 38 H 5.212528 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461614 6.134068 4.881017 2.132005 43 H 2.447239 6.817475 11.111319 6.188424 6.698277 44 H 8.013476 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692569 12.674611 7.055248 7.966070 46 H 4.905846 7.453338 10.162598 3.997375 6.046958 47 H 6.778647 10.853243 14.536706 8.521249 9.645823 48 H 7.116989 9.911688 12.426770 6.247257 8.153895 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953519 2.254588 0.000000 9 N 7.612266 10.682342 12.666005 0.000000 10 C 3.231408 2.975144 4.500260 10.384966 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578370 2.428357 3.609010 10.427794 1.547233 13 C 4.673095 3.425792 4.413723 11.829575 1.535099 14 C 3.026470 5.382756 7.028209 10.101638 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695323 12.928538 2.577940 17 C 5.502027 3.708721 4.733285 12.225791 2.548383 18 C 1.377346 5.984846 7.748977 6.865691 4.442053 19 C 6.853258 5.239071 5.248135 14.226300 3.868046 20 C 6.837347 4.737830 5.279645 13.580007 3.844457 21 C 6.049382 2.198897 1.323978 12.262078 3.605416 22 C 2.314934 6.472791 7.941883 7.775207 4.817180 23 C 7.397788 5.390301 5.499139 14.499887 4.333218 24 C 2.453921 6.697912 8.592405 5.395663 5.551380 25 C 6.390937 1.323776 1.353400 11.713781 4.126991 26 C 3.744087 7.869233 9.650927 4.833086 6.837461 27 C 2.830059 6.511844 8.586840 4.834392 5.615296 28 C 4.878651 8.728066 10.575677 3.510944 7.937048 29 C 4.215343 7.521636 9.610478 3.512008 6.907436 30 C 5.072482 8.577220 10.561840 2.592093 7.972804 31 C 6.467294 9.708477 11.697494 1.163263 9.290403 32 H 3.329280 4.968002 6.101485 10.939752 2.143730 33 H 2.956708 2.732892 4.161229 9.451467 2.160266 34 H 4.061706 3.303249 3.920119 11.111808 2.194169 35 H 2.797755 5.289832 7.174565 9.319122 2.831702 36 H 4.064218 5.509609 6.985306 11.066967 2.767779 37 H 3.259643 6.386863 7.987358 10.143904 3.502204 38 H 3.785933 1.919979 4.054046 9.718788 1.934199 39 H 5.275929 3.553410 4.964690 11.525921 2.708999 40 H 7.584334 6.075596 5.804472 15.064486 4.730885 41 H 7.579722 5.313031 5.865501 13.991200 4.713961 42 H 6.402711 3.228132 2.152452 12.870223 4.015212 43 H 3.358863 7.332995 8.684137 7.746891 5.836768 44 H 7.093253 2.103200 2.150051 11.871277 4.960903 45 H 4.108000 8.274699 9.898344 5.633974 7.127691 46 H 2.448955 5.778991 7.937045 5.653882 4.836746 47 H 5.845271 9.672690 11.442675 3.493067 8.914865 48 H 4.844356 7.665629 9.815253 3.495148 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450120 5.912662 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746621 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530931 24 C 4.941258 5.570824 7.049674 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171911 6.704373 8.343395 6.610268 4.731302 27 C 5.221576 5.827115 7.066214 5.376351 4.121959 28 C 7.363540 7.833028 9.447716 7.685359 5.978773 29 C 6.584059 7.093844 8.336223 6.648805 5.507581 30 C 7.546183 8.008600 9.450229 7.707412 6.308817 31 C 8.920648 9.330623 10.749541 9.013529 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646570 4.948967 40 H 5.149368 5.092272 3.427713 5.616220 6.467615 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101405 2.874430 3.939326 6.406794 5.623078 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490939 4.461331 5.036471 7.288204 6.982572 45 H 6.359227 6.877112 8.609988 6.919066 4.862489 46 H 4.568272 5.232680 6.222536 4.613661 3.713694 47 H 8.303205 8.732999 10.430754 8.661349 6.875693 48 H 7.046912 7.528475 8.586652 6.976514 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309840 6.821787 4.537019 4.997874 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271658 9.174083 25 C 4.907324 4.345869 7.246310 5.580869 5.079931 26 C 9.131707 9.162861 2.511223 10.497475 10.528287 27 C 8.122981 7.588975 2.482009 9.424341 8.960031 28 C 10.328028 10.157969 3.780524 11.686265 11.536309 29 C 9.444114 8.757727 3.762024 10.728449 10.118433 30 C 10.474152 9.982418 4.273626 11.797283 11.356346 31 C 11.819740 11.200305 5.702437 13.128434 12.564512 32 H 2.737831 3.854100 4.308105 3.968227 4.821088 33 H 4.139578 4.492887 3.624095 5.471833 5.749615 34 H 2.893107 4.123966 4.788864 4.170150 5.118786 35 H 4.556732 3.846051 4.094835 5.575689 4.996016 36 H 3.357621 3.005542 5.346650 4.139234 3.846867 37 H 4.534871 4.633541 4.297247 5.496370 5.577597 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706026 4.802240 7.096318 4.396604 5.369691 43 H 7.580034 8.340402 2.220076 8.921449 9.592404 44 H 5.794191 4.896807 7.949803 6.364290 5.537627 45 H 9.253816 9.553522 2.745284 10.622326 10.893367 46 H 7.362248 6.631087 2.669138 8.618321 7.990149 47 H 11.258336 11.187210 4.656184 12.625505 12.564442 48 H 9.784760 8.841063 4.629541 11.014232 10.168361 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810704 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934571 0.000000 26 C 8.856283 3.028205 11.109428 1.403498 9.054021 27 C 7.969896 3.776492 9.769569 1.403040 7.738172 28 C 9.891228 4.411627 12.214531 2.425657 9.875135 29 C 9.103130 4.958786 11.004299 2.426308 8.679190 30 C 10.008127 5.219717 12.172679 2.803571 9.708985 31 C 11.232529 6.624899 13.443412 4.232401 10.783124 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825928 6.132690 4.648776 3.870787 34 H 2.647582 4.610461 5.110173 6.051165 4.137416 35 H 6.406696 4.867428 5.732639 4.897979 6.524118 36 H 6.152935 5.780641 4.320486 6.397096 6.580597 37 H 7.008955 4.632463 5.935244 5.357775 7.592185 38 H 3.678260 5.671199 5.128457 5.624173 3.141222 39 H 4.690862 7.285078 3.373465 7.429853 4.283892 40 H 5.049438 8.513269 2.162547 9.985749 6.330020 41 H 5.781464 9.439143 2.145188 9.847406 5.545496 42 H 1.081154 6.944906 5.170801 8.200672 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471829 44 H 3.135867 8.483303 6.223466 8.496768 1.081442 45 H 9.012306 2.731843 11.352540 2.165178 9.437385 46 H 7.364623 4.040698 8.865436 2.146876 7.025974 47 H 10.744855 5.071702 13.204328 3.408799 10.789362 48 H 9.427065 5.900526 11.158071 3.409678 8.775949 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809047 6.141432 8.077001 7.520687 8.393763 33 H 5.727779 4.960274 6.829760 6.197992 7.037636 34 H 7.077658 6.511643 8.297140 7.818508 8.630025 35 H 6.236086 4.686399 7.176635 5.873433 7.026257 36 H 7.691754 6.364643 8.751133 7.605349 8.718682 37 H 6.518106 5.549348 7.615832 6.801282 7.744485 38 H 6.947438 5.280459 7.802326 6.356130 7.549519 39 H 8.816790 7.033950 9.704062 8.110284 9.394673 40 H 11.152619 10.246975 12.390332 11.578504 12.591281 41 H 11.227043 9.502883 12.162332 10.583583 11.874604 42 H 9.177515 8.521189 10.292840 9.710313 10.540692 43 H 2.921151 4.322642 4.257229 5.323285 5.301069 44 H 9.614944 8.149972 10.323780 8.968887 10.031457 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354999 3.255475 0.000000 34 H 9.991120 2.608150 1.779345 0.000000 35 H 8.268169 3.059467 4.258618 4.745711 0.000000 36 H 9.998103 2.498179 4.714952 4.529434 1.776223 37 H 9.053867 2.475427 4.853186 4.878072 1.774293 38 H 8.716669 4.034416 2.596616 3.460217 3.486851 39 H 10.543838 4.313186 4.529720 4.582422 3.541083 40 H 13.949175 4.494021 6.149578 4.651186 6.446158 41 H 13.019936 5.800374 6.602955 6.118750 5.556928 42 H 11.811277 4.913815 3.583906 2.548084 6.842504 43 H 6.635638 5.145360 4.667419 5.392694 5.923645 44 H 11.008171 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841622 5.918613 7.088690 6.704755 46 H 4.597874 5.574040 4.486482 6.014001 3.823026 47 H 2.675311 8.954790 7.711397 9.131692 8.198068 48 H 2.675982 8.049682 6.697047 8.348059 6.086826 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704100 2.417849 0.000000 40 H 4.942998 6.141591 6.058143 4.950946 0.000000 41 H 4.516487 6.284111 4.774294 2.499650 4.300041 42 H 6.419903 7.186384 4.509241 5.359045 4.690383 43 H 6.815658 5.592484 6.666623 8.346200 9.352683 44 H 7.264374 8.337994 3.665573 4.669478 7.148535 45 H 8.005248 6.735945 7.466518 9.319496 11.188417 46 H 5.530252 4.930971 4.381852 6.019708 9.493504 47 H 9.738496 8.532568 8.828271 10.760034 13.291504 48 H 7.848827 7.210271 6.450153 8.087600 11.922256 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814441 4.166836 9.292440 0.000000 45 H 11.663851 9.210717 2.258236 10.081010 0.000000 46 H 8.486100 7.979986 4.793831 7.412993 4.297529 47 H 13.212370 11.098858 4.705961 11.244878 2.453101 48 H 10.529120 10.123540 6.345220 8.946805 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685375112 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1448 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 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 0.000000584 -0.000002862 -0.000002010 2 9 0.000000397 -0.000002049 -0.000000394 3 9 -0.000000260 0.000001376 0.000000285 4 8 -0.000000273 0.000001356 0.000000564 5 7 -0.000000006 -0.000000854 0.000002850 6 7 0.000000083 -0.000000226 -0.000001402 7 7 -0.000000123 0.000000360 0.000003464 8 7 0.000000044 -0.000000936 0.000005046 9 7 -0.000000297 0.000002080 -0.000000597 10 6 -0.000000036 0.000000067 0.000000207 11 6 0.000000065 -0.000000306 -0.000001474 12 6 0.000000178 -0.000001194 0.000001289 13 6 -0.000000092 0.000000420 0.000000169 14 6 -0.000000110 0.000000985 -0.000002547 15 6 0.000000173 -0.000001012 -0.000001464 16 6 0.000000092 -0.000000642 -0.000000171 17 6 -0.000000312 0.000001836 0.000000579 18 6 0.000000206 -0.000001139 -0.000001486 19 6 0.000000098 -0.000000360 -0.000000052 20 6 -0.000000419 0.000002185 0.000000550 21 6 0.000000263 -0.000001641 0.000003701 22 6 0.000000517 -0.000002608 -0.000001805 23 6 -0.000000208 0.000001071 0.000000254 24 6 0.000000144 -0.000000468 -0.000001327 25 6 -0.000000167 0.000000306 0.000004748 26 6 0.000000359 -0.000001281 -0.000001574 27 6 -0.000000135 0.000001042 -0.000000940 28 6 0.000000172 -0.000000586 -0.000001560 29 6 -0.000000125 0.000001683 -0.000000596 30 6 -0.000000019 0.000000887 -0.000000967 31 6 -0.000000599 0.000001393 -0.000000601 32 1 0.000000274 -0.000001204 -0.000001828 33 1 0.000000203 -0.000001320 0.000001313 34 1 0.000000399 -0.000002213 0.000000903 35 1 -0.000000287 0.000001852 -0.000002212 36 1 -0.000000194 0.000001439 -0.000002521 37 1 -0.000000028 0.000000635 -0.000003687 38 1 -0.000000285 0.000001426 0.000001671 39 1 -0.000000512 0.000002694 0.000000734 40 1 0.000000224 -0.000001230 -0.000000322 41 1 -0.000000623 0.000003298 0.000000788 42 1 0.000000422 -0.000002642 0.000003327 43 1 0.000000690 -0.000003498 -0.000002029 44 1 -0.000000347 0.000001154 0.000005634 45 1 0.000000474 -0.000002443 -0.000001945 46 1 -0.000000302 0.000001644 -0.000000665 47 1 0.000000227 -0.000001290 -0.000001608 48 1 -0.000000531 0.000002814 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000034 Search for a local minimum. Step number 251 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 251 DE= 1.59D-11 DEPred=-2.71D-12 R=-5.88D+00 Trust test=-5.88D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.74356622D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630631D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004430 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 -0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 0.00000 0.00000 0.00000 0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A47 2.20639 -0.00000 0.00000 -0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A50 2.12368 -0.00000 0.00000 -0.00000 -0.00000 2.12368 A51 2.06682 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A54 1.92750 0.00000 0.00000 -0.00000 -0.00000 1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 -0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 -0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07193 0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 -0.00000 0.00000 -0.00000 -0.00000 2.11027 A73 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A79 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09671 -0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 A85 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D1 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00667 D2 3.12056 -0.00000 0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D4 3.13422 -0.00000 0.00000 -0.00001 -0.00001 3.13421 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11272 -0.00000 0.00000 0.00000 0.00000 3.11273 D9 -0.00079 -0.00000 0.00000 -0.00000 -0.00000 -0.00079 D10 -0.98393 0.00000 0.00000 0.00001 0.00001 -0.98393 D11 1.10237 0.00000 0.00000 0.00001 0.00001 1.10238 D12 -3.12191 0.00000 0.00000 0.00001 0.00001 -3.12190 D13 2.12291 0.00000 0.00000 0.00001 0.00001 2.12293 D14 -2.07397 0.00000 0.00000 0.00001 0.00001 -2.07396 D15 -0.01506 0.00000 0.00000 0.00001 0.00001 -0.01505 D16 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D17 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 -0.00000 -0.00000 -3.11400 D19 0.03452 0.00000 0.00000 -0.00001 -0.00001 0.03452 D20 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D21 -3.11951 -0.00000 0.00000 0.00000 0.00000 -3.11951 D22 0.00394 0.00000 0.00000 0.00000 0.00000 0.00394 D23 -3.13452 0.00000 0.00000 0.00000 0.00000 -3.13451 D24 0.00565 0.00000 0.00000 0.00000 0.00000 0.00565 D25 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D26 0.00714 0.00000 0.00000 -0.00000 -0.00000 0.00714 D27 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D28 -0.00811 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91888 0.00000 0.00000 0.00001 0.00001 -0.91887 D31 1.25047 0.00000 0.00000 0.00001 0.00001 1.25048 D32 -2.98445 0.00000 0.00000 0.00001 0.00001 -2.98444 D33 -2.98909 0.00000 0.00000 0.00001 0.00001 -2.98908 D34 -0.81974 0.00000 0.00000 0.00001 0.00001 -0.81973 D35 1.22853 0.00000 0.00000 0.00001 0.00001 1.22854 D36 1.17730 0.00000 0.00000 0.00001 0.00001 1.17731 D37 -2.93653 0.00000 0.00000 0.00001 0.00001 -2.93652 D38 -0.88826 0.00000 0.00000 0.00001 0.00001 -0.88825 D39 1.15919 -0.00000 0.00000 -0.00000 -0.00000 1.15918 D40 -0.92542 0.00000 0.00000 -0.00000 -0.00000 -0.92542 D41 -3.02539 0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 -0.00000 0.00000 -0.00000 -0.00000 -3.07328 D43 1.12530 -0.00000 0.00000 -0.00000 -0.00000 1.12529 D44 -0.97468 -0.00000 0.00000 -0.00000 -0.00000 -0.97468 D45 -0.96735 0.00000 0.00000 -0.00000 -0.00000 -0.96735 D46 -3.05196 0.00000 0.00000 -0.00000 -0.00000 -3.05196 D47 1.13126 0.00000 0.00000 -0.00000 -0.00000 1.13125 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 0.00000 0.00000 0.00000 0.00000 -2.00893 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 -0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 0.00000 0.00000 1.12716 D55 -0.97566 -0.00000 0.00000 0.00000 0.00000 -0.97565 D56 -3.06429 -0.00000 0.00000 0.00000 0.00000 -3.06428 D57 -1.07145 -0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 -0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02029 -0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 0.00000 0.00000 0.00000 0.00000 -3.11788 D61 1.06248 0.00000 0.00000 0.00000 0.00000 1.06249 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02614 D63 1.93419 0.00000 0.00000 0.00002 0.00002 1.93421 D64 -1.23865 0.00000 0.00000 0.00002 0.00002 -1.23862 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94279 0.00000 0.00000 0.00002 0.00002 0.94281 D67 -0.10385 0.00000 0.00000 0.00002 0.00002 -0.10382 D68 3.00651 0.00000 0.00000 0.00002 0.00002 3.00653 D69 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 0.00000 0.00000 -3.13851 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D81 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D82 -3.14108 0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 0.00000 0.00000 3.13218 D84 -0.00814 -0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 -0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 0.00001 0.00001 -3.13686 D87 3.13933 -0.00000 0.00000 -0.00000 -0.00000 3.13933 D88 0.00132 -0.00000 0.00000 0.00000 0.00000 0.00132 D89 -3.05954 0.00000 0.00000 0.00004 0.00004 -3.05950 D90 0.08261 0.00000 0.00000 0.00004 0.00004 0.08265 D91 0.08559 0.00000 0.00000 0.00004 0.00004 0.08563 D92 -3.05545 0.00000 0.00000 0.00005 0.00005 -3.05540 D93 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D99 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D100 3.13797 -0.00000 0.00000 -0.00000 -0.00000 3.13797 D101 -3.13731 0.00000 0.00000 0.00000 0.00000 -3.13731 D102 0.01056 0.00000 0.00000 0.00001 0.00001 0.01057 D103 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D104 -3.13158 -0.00000 0.00000 0.00001 0.00001 -3.13158 D105 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13808 D106 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00161 D107 -0.00297 -0.00000 0.00000 -0.00000 -0.00000 -0.00297 D108 3.14053 0.00000 0.00000 -0.00000 -0.00000 3.14053 D109 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D110 -3.14055 -0.00000 0.00000 0.00000 0.00000 -3.14055 D111 3.13347 0.00000 0.00000 -0.00000 -0.00000 3.13346 D112 -0.00513 0.00000 0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 -0.00000 0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.047703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717571 2.571033 2 9 0 -3.569016 -1.119674 1.742131 3 9 0 -7.011757 -1.113238 -1.426477 4 8 0 -0.871377 0.273038 -1.265569 5 7 0 -2.120310 2.042582 0.712786 6 7 0 1.547391 -1.021886 0.237519 7 7 0 -1.811936 2.737036 -0.404644 8 7 0 -3.472975 3.764864 0.721272 9 7 0 8.646035 0.961624 -1.665516 10 6 0 -1.558780 -0.215600 -0.141363 11 6 0 -0.888449 -1.567476 0.262999 12 6 0 -1.430062 0.804262 1.015030 13 6 0 -3.037045 -0.461447 -0.474260 14 6 0 -0.806250 -2.524859 -0.929109 15 6 0 0.476065 -1.387626 0.873746 16 6 0 -3.968785 -0.897407 0.469198 17 6 0 -3.518179 -0.259395 -1.770195 18 6 0 2.649620 -0.972652 1.061989 19 6 0 -5.304881 -1.123474 0.181547 20 6 0 -4.850668 -0.472868 -2.110407 21 6 0 -3.111878 2.667166 1.367479 22 6 0 2.402366 -1.318584 2.368225 23 6 0 -5.723352 -0.901794 -1.122311 24 6 0 3.944629 -0.566129 0.496872 25 6 0 -2.653368 3.757811 -0.355708 26 6 0 5.123529 -0.588537 1.258122 27 6 0 4.012517 -0.142247 -0.838881 28 6 0 6.332667 -0.196641 0.707977 29 6 0 5.216817 0.251373 -1.400547 30 6 0 6.386781 0.227303 -0.628457 31 6 0 7.632049 0.631973 -1.200389 32 1 0 -1.531299 -2.011222 1.029348 33 1 0 -0.370836 1.027305 1.166584 34 1 0 -1.849741 0.411564 1.941035 35 1 0 -0.150377 -2.115465 -1.698751 36 1 0 -1.797048 -2.689014 -1.360397 37 1 0 -0.407164 -3.490141 -0.606761 38 1 0 -1.063168 1.229287 -1.327869 39 1 0 -2.812925 0.067687 -2.525801 40 1 0 -5.990692 -1.460164 0.949732 41 1 0 -5.210867 -0.312647 -3.120334 42 1 0 -3.526533 2.297266 2.294911 43 1 0 3.085493 -1.357011 3.204656 44 1 0 -2.666565 4.519238 -1.123543 45 1 0 5.103916 -0.920313 2.290918 46 1 0 3.102718 -0.125448 -1.428241 47 1 0 7.237938 -0.218844 1.305219 48 1 0 5.257980 0.578807 -2.434021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751018 4.678951 0.000000 4 O 4.616150 4.273542 6.296977 0.000000 5 N 5.082013 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333952 8.719877 3.128345 4.803007 7 N 5.937881 4.750808 6.550335 2.774370 1.351300 8 N 7.162881 4.991001 6.397788 4.786303 2.189984 9 N 9.353279 12.851121 15.796475 9.550667 11.078762 10 C 3.865299 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678408 2.967377 6.386946 2.407376 1.449562 13 C 5.018820 2.372476 4.138827 2.419866 2.918842 14 C 3.914415 4.091815 6.383445 2.818807 5.028329 15 C 1.750525 4.145910 7.837971 3.024909 4.305043 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259749 3.616503 3.612793 2.746578 3.663104 18 C 2.538323 6.257446 9.977697 4.400760 5.653831 19 C 6.535785 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663986 21 C 5.965203 3.832687 6.107921 4.205311 1.342362 22 C 1.712523 6.007408 10.152223 5.143454 5.873032 23 C 7.496822 3.590774 1.340602 4.994238 5.001884 24 C 3.979658 7.636226 11.137370 5.196568 6.605716 25 C 7.079845 5.387875 6.623384 4.018331 2.089938 26 C 4.704441 8.722196 12.439757 6.561267 7.726149 27 C 4.975673 8.068248 11.082541 4.920056 6.692736 28 C 6.079266 9.998239 13.545099 7.484233 8.744539 29 C 6.293514 9.431174 12.304506 6.089729 7.842706 30 C 6.767550 10.322399 13.489059 7.286211 8.801407 31 C 8.192394 11.712837 14.749167 8.511248 10.037857 32 H 2.768474 2.335639 6.072304 3.304540 4.108585 33 H 3.280498 3.894756 7.443636 2.595156 2.073012 34 H 3.418400 2.310879 6.349140 3.355398 2.059617 35 H 4.381656 4.951602 6.939534 2.532278 5.194757 36 H 4.783728 3.902356 5.447993 3.104772 5.175963 37 H 3.818107 4.597142 7.066983 3.848511 5.940294 38 H 5.212550 4.606711 6.393970 0.977280 2.437883 39 H 6.469526 4.494079 4.498143 2.323781 3.855953 40 H 6.937091 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458155 42 H 5.871836 3.461625 6.134089 4.881022 2.132005 43 H 2.447239 6.817463 11.111313 6.188440 6.698285 44 H 8.013504 6.389353 7.120200 4.612275 3.131186 45 H 4.435787 8.692564 12.674612 7.055269 7.966097 46 H 4.905845 7.453306 10.162595 3.997335 6.046848 47 H 6.778646 10.853231 14.536709 8.521261 9.645819 48 H 7.116988 9.911656 12.426770 6.247223 8.153784 6 7 8 9 10 6 N 0.000000 7 N 5.082023 0.000000 8 N 6.953494 2.254588 0.000000 9 N 7.612266 10.682277 12.665911 0.000000 10 C 3.231400 2.975141 4.500264 10.384947 0.000000 11 C 2.496324 4.452797 5.943370 10.050965 1.562185 12 C 3.578347 2.428357 3.609010 10.427742 1.547233 13 C 4.673091 3.425789 4.413733 11.829563 1.535099 14 C 3.026479 5.382751 7.028215 10.101660 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522443 4.315643 4.695332 12.928522 2.577940 17 C 5.502028 3.708718 4.733298 12.225790 2.548383 18 C 1.377346 5.984837 7.748955 6.865690 4.442050 19 C 6.853254 5.239067 5.248146 14.226290 3.868046 20 C 6.837349 4.737827 5.279661 13.580010 3.844457 21 C 6.049356 2.198897 1.323978 12.261992 3.605421 22 C 2.314934 6.472804 7.941884 7.775205 4.817186 23 C 7.397788 5.390297 5.499153 14.499885 4.333219 24 C 2.453921 6.697886 8.592363 5.395662 5.551371 25 C 6.390916 1.323776 1.353400 11.713700 4.126992 26 C 3.744086 7.869238 9.650917 4.833085 6.837462 27 C 2.830061 6.511765 8.586744 4.834392 5.615270 28 C 4.878650 8.728055 10.575647 3.510943 7.937044 29 C 4.215345 7.521550 9.610371 3.512008 6.907410 30 C 5.072483 8.577168 10.561766 2.592093 7.972788 31 C 6.467294 9.708417 11.697408 1.163263 9.290385 32 H 3.329281 4.968002 6.101491 10.939754 2.143730 33 H 2.956678 2.732894 4.161226 9.451406 2.160266 34 H 4.061681 3.303249 3.920119 11.111754 2.194168 35 H 2.797762 5.289826 7.174569 9.319143 2.831703 36 H 4.064225 5.509601 6.985315 11.066988 2.767777 37 H 3.259659 6.386859 7.987363 10.143943 3.502204 38 H 3.785927 1.919976 4.054048 9.718759 1.934199 39 H 5.275933 3.553408 4.964702 11.525926 2.708999 40 H 7.584328 6.075592 5.804482 15.064473 4.730885 41 H 7.579726 5.313028 5.865518 13.991211 4.713961 42 H 6.402683 3.228132 2.152452 12.870134 4.015219 43 H 3.358864 7.333013 8.684141 7.746887 5.836774 44 H 7.093234 2.103200 2.150051 11.871195 4.960903 45 H 4.107997 8.274737 9.898371 5.633974 7.127702 46 H 2.448959 5.778875 7.936918 5.653882 4.836708 47 H 5.845270 9.672698 11.442665 3.493066 8.914866 48 H 4.844358 7.665510 9.815111 3.495149 7.235715 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905363 3.072622 0.000000 15 C 1.505741 2.908204 3.875160 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821714 4.490063 17 C 3.572175 3.639928 1.397055 3.632398 4.921109 18 C 3.675613 4.450104 5.912660 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840983 5.828228 20 C 4.746621 4.806242 2.442609 4.686518 6.173819 21 C 4.908738 2.534391 3.631229 6.127590 5.436767 22 C 3.914509 4.585315 6.196902 4.756335 2.439030 23 C 5.073313 5.090303 2.798235 5.181656 6.530930 24 C 4.941259 5.570795 7.049669 5.333001 3.584387 25 C 5.644149 3.478340 4.238325 6.573627 6.146578 26 C 6.171909 6.704367 8.343396 6.610264 4.731301 27 C 5.221579 5.827051 7.066198 5.376383 4.121960 28 C 7.363539 7.833010 9.447714 7.685362 5.978772 29 C 6.584062 7.093778 8.336207 6.648838 5.507582 30 C 7.546184 8.008555 9.450219 7.707430 6.308817 31 C 8.920649 9.330574 10.749530 9.013549 7.719387 32 H 1.094283 2.817340 2.632473 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147214 2.575827 34 H 2.767036 1.089875 2.829397 4.236648 3.128188 35 H 2.166450 4.186527 3.545139 1.090927 2.745892 36 H 2.172283 4.240319 2.699053 1.092994 3.442680 37 H 2.164430 4.703022 4.013330 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783996 3.750277 39 H 3.762283 3.871994 2.130501 3.646569 4.948971 40 H 5.149369 5.092272 3.427713 5.616232 6.467610 41 H 5.630705 5.713423 3.427732 5.394071 7.032030 42 H 5.101410 2.874431 3.939340 6.406804 5.623071 43 H 4.948722 5.464046 7.198745 5.796339 3.499027 44 H 6.490939 4.461331 5.036471 7.288201 6.982573 45 H 6.359223 6.877130 8.609995 6.919047 4.862486 46 H 4.568277 5.232592 6.222512 4.613711 3.713697 47 H 8.303204 8.732993 10.430756 8.661344 6.875692 48 H 7.046917 7.528391 8.586631 6.976559 6.137988 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645325 6.824349 0.000000 19 C 1.385280 2.783564 8.004499 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774570 4.309854 6.821763 4.537031 4.997889 22 C 6.661476 7.300771 1.373701 8.013818 8.566206 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920394 7.805587 1.470261 9.271650 9.174086 25 C 4.907326 4.345873 7.246297 5.580870 5.079935 26 C 9.131702 9.162868 2.511222 10.497471 10.528294 27 C 8.122963 7.588969 2.482009 9.424329 8.960030 28 C 10.328021 10.157975 3.780523 11.686260 11.536316 29 C 9.444095 8.757721 3.762024 10.728437 10.118433 30 C 10.474138 9.982418 4.273626 11.797273 11.356350 31 C 11.819725 11.200304 5.702436 13.128423 12.564515 32 H 2.737827 3.854093 4.308105 3.968222 4.821080 33 H 4.139577 4.492887 3.624075 5.471832 5.749616 34 H 2.893106 4.123967 4.788843 4.170148 5.118786 35 H 4.556744 3.846062 4.094837 5.575704 4.996031 36 H 3.357636 3.005541 5.346654 4.139251 3.846871 37 H 4.534876 4.633542 4.297256 5.496377 5.577599 38 H 4.024287 2.904979 4.934040 5.079955 4.225500 39 H 3.352229 1.084116 6.617699 3.867615 2.148756 40 H 2.153070 3.866932 8.654782 1.083423 3.411577 41 H 3.843104 2.165849 8.928308 3.401278 1.084143 42 H 3.706042 4.802257 7.096290 4.396623 5.369711 43 H 7.580027 8.340407 2.220076 8.921441 9.592406 44 H 5.794190 4.896809 7.949793 6.364289 5.537628 45 H 9.253816 9.553533 2.745283 10.622325 10.893375 46 H 7.362225 6.631075 2.669138 8.618305 7.990144 47 H 11.258331 11.187219 4.656184 12.625502 12.564451 48 H 9.784737 8.841053 4.629541 11.014217 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075069 8.853521 0.000000 24 C 7.810662 2.539040 9.808378 0.000000 25 C 2.090242 7.664857 5.632442 7.934539 0.000000 26 C 8.856268 3.028205 11.109429 1.403498 9.054022 27 C 7.969807 3.776491 9.769564 1.403040 7.738083 28 C 9.891196 4.411626 12.214532 2.425657 9.875117 29 C 9.103032 4.958784 11.004295 2.426308 8.679090 30 C 10.008057 5.219716 12.172677 2.803570 9.708922 31 C 11.232450 6.624897 13.443410 4.232400 10.783049 32 H 4.949735 4.212607 4.840845 5.688375 6.038142 33 H 3.200440 3.825935 6.132690 4.648740 3.870787 34 H 2.647583 4.610457 5.110172 6.051133 4.137416 35 H 6.406701 4.867423 5.732655 4.897987 6.524117 36 H 6.152947 5.780638 4.320499 6.397104 6.580596 37 H 7.008960 4.632458 5.935249 5.357795 7.592184 38 H 3.678262 5.671215 5.128457 5.624165 3.141221 39 H 4.690874 7.285087 3.373465 7.429859 4.283897 40 H 5.049449 8.513259 2.162546 9.985739 6.330021 41 H 5.781479 9.439147 2.145188 9.847413 5.545501 42 H 1.081154 6.944897 5.170822 8.200625 3.149823 43 H 7.614238 1.080628 9.824745 2.948847 8.471842 44 H 3.135868 8.483316 6.223466 8.496740 1.081442 45 H 9.012326 2.731844 11.352542 2.165178 9.437422 46 H 7.364506 4.040696 8.865428 2.146876 7.025849 47 H 10.744841 5.071702 13.204331 3.408799 10.789365 48 H 9.426938 5.900524 11.158065 3.409677 8.775812 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403108 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809045 6.141436 8.077001 7.520691 8.393765 33 H 5.727772 4.960194 6.829738 6.197911 7.037582 34 H 7.077645 6.511582 8.297116 7.818444 8.629978 35 H 6.236079 4.686433 7.176635 5.873467 7.026274 36 H 7.691750 6.364671 8.751135 7.605379 8.718698 37 H 6.518102 5.549402 7.615840 6.801337 7.744518 38 H 6.947449 5.280416 7.802328 6.356085 7.549496 39 H 8.816802 7.033948 9.704073 8.110283 9.394678 40 H 11.152611 10.246962 12.390323 11.578489 12.591269 41 H 11.227053 9.502887 12.162343 10.583590 11.874613 42 H 9.177493 8.521100 10.292802 9.710214 10.540618 43 H 2.921153 4.322639 4.257229 5.323282 5.301066 44 H 9.614949 8.149883 10.323766 8.968785 10.031395 45 H 1.084955 3.404729 2.130548 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084760 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794139 0.000000 33 H 8.354940 3.255480 0.000000 34 H 9.991069 2.608155 1.779345 0.000000 35 H 8.268188 3.059467 4.258609 4.745709 0.000000 36 H 9.998121 2.498181 4.714948 4.529439 1.776223 37 H 9.053904 2.475425 4.853183 4.878073 1.774293 38 H 8.716641 4.034416 2.596617 3.460217 3.486847 39 H 10.543842 4.313179 4.529721 4.582423 3.541091 40 H 13.949162 4.494017 6.149577 4.651185 6.446174 41 H 13.019946 5.800365 6.602956 6.118750 5.556942 42 H 11.811193 4.913826 3.583901 2.548084 6.842512 43 H 6.635634 5.145359 4.667430 5.392692 5.923639 44 H 11.008096 6.969267 4.765359 5.189588 7.119083 45 H 4.581514 6.841617 5.918636 7.088700 6.704733 46 H 4.597874 5.574047 4.486372 6.013921 3.823084 47 H 2.675310 8.954788 7.711391 9.131680 8.198061 48 H 2.675982 8.049688 6.696945 8.347980 6.086875 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986567 4.819059 0.000000 39 H 3.160629 4.704098 2.417851 0.000000 40 H 4.943017 6.141600 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774295 2.499650 4.300041 42 H 6.419921 7.186393 4.509244 5.359060 4.690401 43 H 6.815654 5.592477 6.666641 8.346211 9.352671 44 H 7.264369 8.337991 3.665571 4.669481 7.148533 45 H 8.005230 6.735916 7.466548 9.319512 11.188411 46 H 5.530296 4.931051 4.381779 6.019698 9.493488 47 H 9.738491 8.532563 8.828284 10.760049 13.291496 48 H 7.848868 7.210345 6.450086 8.087593 11.922239 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.484549 7.609223 0.000000 44 H 5.814444 4.166837 9.292457 0.000000 45 H 11.663861 9.210727 2.258241 10.081053 0.000000 46 H 8.486101 7.979873 4.793827 7.412865 4.297529 47 H 13.212382 11.098835 4.705962 11.244886 2.453102 48 H 10.529125 10.123417 6.345215 8.946662 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739907 0.0624904 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1692137685 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000001 0.000002 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 767. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 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 0.000000498 -0.000002802 -0.000001857 2 9 0.000000342 -0.000002063 -0.000000462 3 9 -0.000000228 0.000001372 0.000000271 4 8 -0.000000173 0.000001298 0.000000559 5 7 0.000000323 -0.000000994 0.000002795 6 7 0.000000022 -0.000000164 -0.000001258 7 7 -0.000000286 0.000000403 0.000003533 8 7 0.000000026 -0.000000927 0.000004831 9 7 -0.000000429 0.000002014 -0.000000586 10 6 -0.000000010 0.000000160 0.000000177 11 6 0.000000143 -0.000000401 -0.000001436 12 6 0.000000210 -0.000001219 0.000001297 13 6 -0.000000068 0.000000424 0.000000193 14 6 -0.000000117 0.000000977 -0.000002568 15 6 0.000000347 -0.000001004 -0.000001665 16 6 0.000000148 -0.000000645 0.000000045 17 6 -0.000000414 0.000001850 0.000000420 18 6 0.000000282 -0.000001179 -0.000001572 19 6 0.000000039 -0.000000383 -0.000000091 20 6 -0.000000386 0.000002198 0.000000555 21 6 0.000000115 -0.000001548 0.000003576 22 6 0.000000489 -0.000002583 -0.000001896 23 6 -0.000000231 0.000001068 0.000000229 24 6 0.000000051 -0.000000456 -0.000001332 25 6 -0.000000163 0.000000406 0.000004933 26 6 0.000000208 -0.000001281 -0.000001559 27 6 -0.000000187 0.000001005 -0.000000881 28 6 0.000000117 -0.000000689 -0.000001217 29 6 -0.000000453 0.000001621 -0.000000702 30 6 -0.000000201 0.000000834 -0.000001010 31 6 0.000000065 0.000001626 -0.000000809 32 1 0.000000256 -0.000001188 -0.000001805 33 1 0.000000240 -0.000001365 0.000001306 34 1 0.000000369 -0.000002226 0.000000932 35 1 -0.000000284 0.000001861 -0.000002220 36 1 -0.000000205 0.000001442 -0.000002510 37 1 -0.000000035 0.000000644 -0.000003690 38 1 -0.000000369 0.000001408 0.000001706 39 1 -0.000000487 0.000002721 0.000000749 40 1 0.000000245 -0.000001244 -0.000000294 41 1 -0.000000623 0.000003297 0.000000814 42 1 0.000000393 -0.000002671 0.000003401 43 1 0.000000684 -0.000003497 -0.000002032 44 1 -0.000000349 0.000001150 0.000005672 45 1 0.000000513 -0.000002417 -0.000001955 46 1 -0.000000259 0.000001627 -0.000000652 47 1 0.000000322 -0.000001271 -0.000001581 48 1 -0.000000491 0.000002810 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005672 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000048 Search for a local minimum. Step number 252 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 252 DE= -2.73D-12 DEPred=-1.05D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.58509397D-12. 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=T Rises=F RFO-DIIS coefs: 0.32424 0.67576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 -0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 -0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 -0.00000 2.04363 R43 2.61729 0.00000 -0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 -0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 0.00000 -0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 -0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 -0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 -0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 -0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 -0.00000 0.00000 2.20639 A48 2.04885 0.00000 -0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 -0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 0.00000 0.00000 -0.00000 0.00000 1.92305 A58 2.10626 -0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 A61 2.08526 -0.00000 -0.00000 0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 0.00000 2.00244 A67 2.12285 0.00000 0.00000 -0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 -0.00000 -0.00000 -0.00000 -0.00000 2.07194 A72 2.11027 0.00000 0.00000 -0.00000 0.00000 2.11027 A73 2.07330 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.486180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717560 2.571032 2 9 0 -3.569019 -1.119684 1.742125 3 9 0 -7.011752 -1.113239 -1.426492 4 8 0 -0.871376 0.273051 -1.265561 5 7 0 -2.120319 2.042581 0.712802 6 7 0 1.547394 -1.021883 0.237517 7 7 0 -1.811943 2.737044 -0.404622 8 7 0 -3.472993 3.764856 0.721291 9 7 0 8.646043 0.961594 -1.665530 10 6 0 -1.558780 -0.215595 -0.141359 11 6 0 -0.888447 -1.567472 0.262997 12 6 0 -1.430067 0.804261 1.015039 13 6 0 -3.037044 -0.461443 -0.474261 14 6 0 -0.806246 -2.524849 -0.929115 15 6 0 0.476067 -1.387621 0.873745 16 6 0 -3.968786 -0.897411 0.469192 17 6 0 -3.518175 -0.259385 -1.770196 18 6 0 2.649621 -0.972647 1.061988 19 6 0 -5.304880 -1.123480 0.181536 20 6 0 -4.850663 -0.472859 -2.110413 21 6 0 -3.111894 2.667155 1.367493 22 6 0 2.402366 -1.318575 2.368225 23 6 0 -5.723348 -0.901793 -1.122321 24 6 0 3.944632 -0.566128 0.496870 25 6 0 -2.653380 3.757814 -0.355684 26 6 0 5.123525 -0.588499 1.258131 27 6 0 4.012528 -0.142290 -0.838897 28 6 0 6.332665 -0.196610 0.707984 29 6 0 5.216829 0.251322 -1.400566 30 6 0 6.386787 0.227289 -0.628465 31 6 0 7.632056 0.631951 -1.200399 32 1 0 -1.531295 -2.011222 1.029344 33 1 0 -0.370843 1.027306 1.166598 34 1 0 -1.849747 0.411557 1.941042 35 1 0 -0.150374 -2.115451 -1.698756 36 1 0 -1.797044 -2.689005 -1.360403 37 1 0 -0.407159 -3.490132 -0.606771 38 1 0 -1.063170 1.229299 -1.327856 39 1 0 -2.812920 0.067703 -2.525799 40 1 0 -5.990692 -1.460176 0.949717 41 1 0 -5.210860 -0.312633 -3.120340 42 1 0 -3.526552 2.297247 2.294920 43 1 0 3.085494 -1.357003 3.204655 44 1 0 -2.666576 4.519246 -1.123514 45 1 0 5.103907 -0.920237 2.290939 46 1 0 3.102734 -0.125520 -1.428266 47 1 0 7.237930 -0.218784 1.305235 48 1 0 5.257998 0.578721 -2.434050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616144 4.273542 6.296977 0.000000 5 N 5.082004 3.627417 6.201765 2.933430 0.000000 6 N 2.562442 5.333956 8.719877 3.128346 4.803015 7 N 5.937871 4.750809 6.550336 2.774372 1.351300 8 N 7.162872 4.990997 6.397780 4.786303 2.189984 9 N 9.353280 12.851131 15.796474 9.550671 11.078787 10 C 3.865294 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678399 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138827 2.419866 2.918842 14 C 3.914419 4.091812 6.383442 2.818809 5.028329 15 C 1.750525 4.145913 7.837972 3.024907 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257451 9.977697 4.400758 5.653835 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965195 3.832683 6.107915 4.205310 1.342362 22 C 1.712523 6.007412 10.152225 5.143448 5.873029 23 C 7.496823 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636232 11.137370 5.196568 6.605726 25 C 7.079835 5.387874 6.623382 4.018332 2.089938 26 C 4.704441 8.722197 12.439755 6.561260 7.726140 27 C 4.975673 8.068260 11.082543 4.920068 6.692775 28 C 6.079266 9.998242 13.545097 7.484228 8.744537 29 C 6.293515 9.431187 12.304507 6.089741 7.842746 30 C 6.767551 10.322407 13.489058 7.286214 8.801427 31 C 8.192395 11.712846 14.749167 8.511252 10.037880 32 H 2.768474 2.335640 6.072307 3.304540 4.108584 33 H 3.280486 3.894756 7.443636 2.595155 2.073012 34 H 3.418393 2.310879 6.349140 3.355398 2.059616 35 H 4.381659 4.951600 6.939529 2.532280 5.194758 36 H 4.783731 3.902351 5.447989 3.104775 5.175962 37 H 3.818114 4.597140 7.066981 3.848512 5.940294 38 H 5.212542 4.606711 6.393969 0.977280 2.437883 39 H 6.469523 4.494079 4.498143 2.323781 3.855952 40 H 6.937094 2.570670 2.609464 5.841141 5.225439 41 H 8.360012 5.195241 2.598711 4.755454 5.458154 42 H 5.871829 3.461619 6.134080 4.881020 2.132005 43 H 2.447239 6.817467 11.111315 6.188435 6.698282 44 H 8.013494 6.389352 7.120199 4.612277 3.131186 45 H 4.435788 8.692561 12.674610 7.055256 7.966068 46 H 4.905846 7.453323 10.162599 3.997359 6.046909 47 H 6.778647 10.853232 14.536706 8.521252 9.645805 48 H 7.116989 9.911672 12.426772 6.247242 8.153841 6 7 8 9 10 6 N 0.000000 7 N 5.082029 0.000000 8 N 6.953502 2.254588 0.000000 9 N 7.612266 10.682302 12.665947 0.000000 10 C 3.231403 2.975142 4.500263 10.384954 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578354 2.428357 3.609010 10.427761 1.547233 13 C 4.673092 3.425790 4.413729 11.829567 1.535099 14 C 3.026476 5.382753 7.028212 10.101651 2.553336 15 C 1.298573 4.886928 6.493560 8.872161 2.558258 16 C 5.522446 4.315644 4.695327 12.928528 2.577940 17 C 5.502028 3.708720 4.733293 12.225790 2.548383 18 C 1.377346 5.984840 7.748962 6.865691 4.442051 19 C 6.853255 5.239068 5.248140 14.226293 3.868046 20 C 6.837349 4.737828 5.279654 13.580009 3.844457 21 C 6.049364 2.198897 1.323978 12.262024 3.605419 22 C 2.314934 6.472799 7.941883 7.775207 4.817183 23 C 7.397788 5.390298 5.499147 14.499886 4.333219 24 C 2.453921 6.697894 8.592377 5.395662 5.551374 25 C 6.390923 1.323776 1.353400 11.713731 4.126992 26 C 3.744087 7.869225 9.650908 4.833085 6.837458 27 C 2.830059 6.511806 8.586792 4.834392 5.615283 28 C 4.878651 8.728050 10.575647 3.510943 7.937042 29 C 4.215344 7.521593 9.610422 3.512008 6.907423 30 C 5.072482 8.577187 10.561793 2.592093 7.972794 31 C 6.467294 9.708439 11.697440 1.163263 9.290391 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956687 2.732893 4.161227 9.451428 2.160266 34 H 4.061688 3.303249 3.920119 11.111773 2.194168 35 H 2.797760 5.289829 7.174568 9.319134 2.831703 36 H 4.064223 5.509604 6.985311 11.066979 2.767778 37 H 3.259654 6.386861 7.987361 10.143929 3.502204 38 H 3.785929 1.919978 4.054047 9.718770 1.934198 39 H 5.275931 3.553410 4.964698 11.525924 2.708999 40 H 7.584330 6.075593 5.804476 15.064478 4.730885 41 H 7.579725 5.313029 5.865511 13.991207 4.713961 42 H 6.402692 3.228132 2.152452 12.870167 4.015216 43 H 3.358864 7.333007 8.684140 7.746890 5.836771 44 H 7.093241 2.103200 2.150051 11.871227 4.960903 45 H 4.107999 8.274704 9.898338 5.633974 7.127692 46 H 2.448955 5.778941 7.936989 5.653882 4.836730 47 H 5.845271 9.672679 11.442650 3.493067 8.914861 48 H 4.844356 7.665573 9.815184 3.495148 7.235733 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821711 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450108 5.912660 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840980 5.828230 20 C 4.746621 4.806242 2.442609 4.686517 6.173819 21 C 4.908736 2.534391 3.631224 6.127588 5.436769 22 C 3.914509 4.585312 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181654 6.530930 24 C 4.941259 5.570804 7.049670 5.332998 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171911 6.704360 8.343393 6.610271 4.731302 27 C 5.221577 5.827081 7.066207 5.376366 4.121959 28 C 7.363540 7.833009 9.447713 7.685365 5.978773 29 C 6.584060 7.093809 8.336216 6.648821 5.507581 30 C 7.546184 8.008571 9.450223 7.707423 6.308817 31 C 8.920648 9.330592 10.749534 9.013541 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186528 3.545136 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750275 39 H 3.762283 3.871993 2.130501 3.646569 4.948969 40 H 5.149369 5.092272 3.427713 5.616228 6.467612 41 H 5.630705 5.713423 3.427732 5.394069 7.032029 42 H 5.101408 2.874431 3.939334 6.406800 5.623073 43 H 4.948722 5.464043 7.198744 5.796340 3.499027 44 H 6.490939 4.461332 5.036471 7.288203 6.982573 45 H 6.359227 6.877109 8.609989 6.919063 4.862488 46 H 4.568273 5.232640 6.222527 4.613681 3.713695 47 H 8.303205 8.732984 10.430751 8.661352 6.875693 48 H 7.046914 7.528433 8.586643 6.976534 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645328 6.824348 0.000000 19 C 1.385280 2.783564 8.004501 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309849 6.821770 4.537025 4.997883 22 C 6.661478 7.300769 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920398 7.805586 1.470261 9.271653 9.174085 25 C 4.907324 4.345872 7.246301 5.580868 5.079933 26 C 9.131701 9.162864 2.511223 10.497471 10.528290 27 C 8.122972 7.588974 2.482009 9.424336 8.960032 28 C 10.328021 10.157971 3.780524 11.686260 11.536312 29 C 9.444104 8.757725 3.762024 10.728443 10.118435 30 C 10.474143 9.982418 4.273626 11.797277 11.356349 31 C 11.819730 11.200304 5.702437 13.128427 12.564514 32 H 2.737829 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624080 5.471832 5.749616 34 H 2.893106 4.123967 4.788849 4.170149 5.118786 35 H 4.556741 3.846059 4.094836 5.575700 4.996027 36 H 3.357632 3.005541 5.346653 4.139246 3.846870 37 H 4.534875 4.633542 4.297254 5.496375 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706035 4.802250 7.096298 4.396614 5.369704 43 H 7.580029 8.340405 2.220076 8.921443 9.592405 44 H 5.794190 4.896808 7.949796 6.364288 5.537627 45 H 9.253812 9.553525 2.745284 10.622322 10.893370 46 H 7.362238 6.631084 2.669138 8.618315 7.990150 47 H 11.258329 11.187213 4.656184 12.625500 12.564445 48 H 9.784749 8.841060 4.629541 11.014226 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075062 8.853522 0.000000 24 C 7.810676 2.539041 9.808379 0.000000 25 C 2.090242 7.664853 5.632440 7.934550 0.000000 26 C 8.856261 3.028205 11.109427 1.403498 9.054009 27 C 7.969851 3.776492 9.769568 1.403040 7.738128 28 C 9.891197 4.411627 12.214530 2.425657 9.875113 29 C 9.103078 4.958786 11.004298 2.426308 8.679139 30 C 10.008083 5.219717 12.172678 2.803570 9.708946 31 C 11.232479 6.624899 13.443411 4.232400 10.783077 32 H 4.949732 4.212607 4.840847 5.688375 6.038141 33 H 3.200441 3.825931 6.132690 4.648751 3.870787 34 H 2.647583 4.610456 5.110173 6.051143 4.137416 35 H 6.406699 4.867425 5.732650 4.897984 6.524118 36 H 6.152942 5.780639 4.320495 6.397102 6.580596 37 H 7.008958 4.632460 5.935247 5.357789 7.592185 38 H 3.678261 5.671209 5.128456 5.624168 3.141222 39 H 4.690869 7.285083 3.373465 7.429857 4.283896 40 H 5.049443 8.513262 2.162546 9.985742 6.330019 41 H 5.781473 9.439145 2.145188 9.847410 5.545499 42 H 1.081154 6.944899 5.170813 8.200640 3.149823 43 H 7.614238 1.080627 9.824746 2.948848 8.471838 44 H 3.135867 8.483311 6.223465 8.496750 1.081442 45 H 9.012298 2.731843 11.352539 2.165178 9.437387 46 H 7.364570 4.040697 8.865434 2.146876 7.025920 47 H 10.744830 5.071702 13.204327 3.408799 10.789346 48 H 9.427003 5.900526 11.158070 3.409678 8.775884 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141434 8.077002 7.520688 8.393765 33 H 5.727764 4.960232 6.829737 6.197948 7.037601 34 H 7.077641 6.511610 8.297117 7.818473 8.629994 35 H 6.236087 4.686414 7.176639 5.873449 7.026267 36 H 7.691757 6.364656 8.751138 7.605363 8.718691 37 H 6.518113 5.549374 7.615844 6.801310 7.744506 38 H 6.947439 5.280440 7.802322 6.356108 7.549505 39 H 8.816795 7.033951 9.704067 8.110286 9.394676 40 H 11.152612 10.246969 12.390325 11.578496 12.591273 41 H 11.227048 9.502888 12.162338 10.583589 11.874610 42 H 9.177489 8.521143 10.292805 9.710260 10.540645 43 H 2.921152 4.322642 4.257229 5.323285 5.301068 44 H 9.614935 8.149930 10.323760 8.968836 10.031418 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354961 3.255478 0.000000 34 H 9.991087 2.608153 1.779345 0.000000 35 H 8.268180 3.059467 4.258612 4.745710 0.000000 36 H 9.998113 2.498180 4.714949 4.529437 1.776223 37 H 9.053890 2.475426 4.853184 4.878072 1.774293 38 H 8.716652 4.034416 2.596617 3.460217 3.486849 39 H 10.543841 4.313181 4.529720 4.582423 3.541089 40 H 13.949167 4.494019 6.149578 4.651186 6.446170 41 H 13.019942 5.800368 6.602956 6.118751 5.556938 42 H 11.811224 4.913821 3.583903 2.548084 6.842509 43 H 6.635636 5.145359 4.667426 5.392692 5.923641 44 H 11.008125 6.969266 4.765359 5.189588 7.119086 45 H 4.581514 6.841621 5.918610 7.088681 6.704750 46 H 4.597874 5.574042 4.486430 6.013963 3.823049 47 H 2.675310 8.954790 7.711380 9.131673 8.198070 48 H 2.675982 8.049684 6.696995 8.348018 6.086847 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986569 4.819060 0.000000 39 H 3.160631 4.704098 2.417849 0.000000 40 H 4.943011 6.141598 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419914 7.186389 4.509243 5.359055 4.690392 43 H 6.815655 5.592480 6.666635 8.346207 9.352675 44 H 7.264371 8.337993 3.665572 4.669481 7.148532 45 H 8.005246 6.735943 7.466527 9.319503 11.188410 46 H 5.530269 4.931005 4.381823 6.019707 9.493498 47 H 9.738499 8.532576 8.828271 10.760040 13.291496 48 H 7.848845 7.210305 6.450123 8.087600 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.484548 7.609225 0.000000 44 H 5.814443 4.166836 9.292452 0.000000 45 H 11.663856 9.210702 2.258237 10.081016 0.000000 46 H 8.486104 7.979934 4.793830 7.412939 4.297529 47 H 13.212376 11.098827 4.705961 11.244865 2.453101 48 H 10.529126 10.123478 6.345219 8.946738 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305623 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1689866026 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1275 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3080 373. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 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 0.000000582 -0.000002858 -0.000001909 2 9 0.000000373 -0.000002052 -0.000000438 3 9 -0.000000291 0.000001366 0.000000261 4 8 -0.000000258 0.000001402 0.000000581 5 7 0.000000217 -0.000000745 0.000002543 6 7 0.000000148 -0.000000233 -0.000001326 7 7 -0.000000349 0.000000321 0.000003759 8 7 -0.000000093 -0.000000688 0.000004938 9 7 -0.000000381 0.000002050 -0.000000570 10 6 -0.000000048 0.000000137 0.000000173 11 6 0.000000110 -0.000000362 -0.000001473 12 6 0.000000125 -0.000001071 0.000001289 13 6 -0.000000101 0.000000391 0.000000231 14 6 -0.000000133 0.000000980 -0.000002531 15 6 0.000000172 -0.000000978 -0.000001564 16 6 0.000000163 -0.000000639 -0.000000108 17 6 -0.000000367 0.000001845 0.000000511 18 6 0.000000337 -0.000001134 -0.000001444 19 6 0.000000039 -0.000000366 -0.000000110 20 6 -0.000000409 0.000002187 0.000000553 21 6 0.000000345 -0.000001906 0.000003732 22 6 0.000000508 -0.000002555 -0.000001961 23 6 -0.000000131 0.000001076 0.000000282 24 6 0.000000075 -0.000000492 -0.000001292 25 6 0.000000045 0.000000173 0.000004669 26 6 0.000000194 -0.000001288 -0.000001637 27 6 -0.000000206 0.000000987 -0.000000776 28 6 0.000000106 -0.000000702 -0.000001271 29 6 -0.000000417 0.000001677 -0.000000743 30 6 -0.000000193 0.000000802 -0.000000865 31 6 -0.000000005 0.000001595 -0.000000854 32 1 0.000000257 -0.000001214 -0.000001816 33 1 0.000000204 -0.000001354 0.000001313 34 1 0.000000384 -0.000002244 0.000000944 35 1 -0.000000275 0.000001864 -0.000002228 36 1 -0.000000207 0.000001438 -0.000002520 37 1 -0.000000023 0.000000634 -0.000003691 38 1 -0.000000292 0.000001385 0.000001670 39 1 -0.000000512 0.000002702 0.000000742 40 1 0.000000241 -0.000001236 -0.000000303 41 1 -0.000000615 0.000003296 0.000000814 42 1 0.000000353 -0.000002658 0.000003422 43 1 0.000000661 -0.000003495 -0.000002051 44 1 -0.000000376 0.000001182 0.000005664 45 1 0.000000504 -0.000002434 -0.000001972 46 1 -0.000000273 0.000001659 -0.000000675 47 1 0.000000301 -0.000001285 -0.000001609 48 1 -0.000000489 0.000002841 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000041 Search for a local minimum. Step number 253 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 253 DE= 2.14D-11 DEPred=-1.49D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.52747014D-12. 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=T Rises=F RFO-DIIS coefs: 0.50689 0.49311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 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0.00000 -3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.427503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717532 2.571042 2 9 0 -3.569024 -1.119690 1.742121 3 9 0 -7.011744 -1.113253 -1.426511 4 8 0 -0.871374 0.273061 -1.265551 5 7 0 -2.120332 2.042583 0.712808 6 7 0 1.547397 -1.021879 0.237520 7 7 0 -1.811952 2.737050 -0.404612 8 7 0 -3.473017 3.764850 0.721291 9 7 0 8.646050 0.961564 -1.665546 10 6 0 -1.558781 -0.215589 -0.141353 11 6 0 -0.888444 -1.567464 0.263004 12 6 0 -1.430077 0.804266 1.015048 13 6 0 -3.037042 -0.461442 -0.474261 14 6 0 -0.806241 -2.524842 -0.929108 15 6 0 0.476069 -1.387609 0.873751 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518169 -0.259383 -1.770198 18 6 0 2.649625 -0.972637 1.061990 19 6 0 -5.304878 -1.123490 0.181525 20 6 0 -4.850655 -0.472862 -2.110421 21 6 0 -3.111916 2.667150 1.367493 22 6 0 2.402369 -1.318551 2.368230 23 6 0 -5.723342 -0.901802 -1.122334 24 6 0 3.944636 -0.566127 0.496868 25 6 0 -2.653395 3.757816 -0.355677 26 6 0 5.123533 -0.588516 1.258123 27 6 0 4.012529 -0.142281 -0.838896 28 6 0 6.332673 -0.196634 0.707972 29 6 0 5.216831 0.251323 -1.400568 30 6 0 6.386793 0.227274 -0.628473 31 6 0 7.632063 0.631928 -1.200412 32 1 0 -1.531291 -2.011215 1.029352 33 1 0 -0.370854 1.027315 1.166611 34 1 0 -1.849759 0.411559 1.941048 35 1 0 -0.150373 -2.115441 -1.698750 36 1 0 -1.797039 -2.689002 -1.360394 37 1 0 -0.407149 -3.490122 -0.606764 38 1 0 -1.063170 1.229309 -1.327845 39 1 0 -2.812912 0.067710 -2.525797 40 1 0 -5.990692 -1.460190 0.949703 41 1 0 -5.210847 -0.312636 -3.120348 42 1 0 -3.526580 2.297237 2.294916 43 1 0 3.085496 -1.356971 3.204662 44 1 0 -2.666589 4.519250 -1.123505 45 1 0 5.103917 -0.920263 2.290928 46 1 0 3.102732 -0.125498 -1.428260 47 1 0 7.237942 -0.218822 1.305218 48 1 0 5.257998 0.578729 -2.434051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616135 4.273542 6.296977 0.000000 5 N 5.081994 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333962 8.719876 3.128345 4.803026 7 N 5.937859 4.750811 6.550339 2.774373 1.351300 8 N 7.162864 4.990996 6.397775 4.786301 2.189985 9 N 9.353280 12.851142 15.796472 9.550675 11.078816 10 C 3.865290 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678391 2.967378 6.386947 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091807 6.383436 2.818811 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257459 9.977698 4.400755 5.653845 19 C 6.535791 2.334238 2.345053 4.868300 4.521904 20 C 7.404427 4.111331 2.355449 4.135805 4.663984 21 C 5.965188 3.832681 6.107909 4.205308 1.342362 22 C 1.712523 6.007420 10.152227 5.143441 5.873029 23 C 7.496826 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636241 11.137369 5.196567 6.605743 25 C 7.079824 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722210 12.439756 6.561261 7.726165 27 C 4.975673 8.068266 11.082539 4.920066 6.692787 28 C 6.079266 9.998255 13.545098 7.484230 8.744565 29 C 6.293514 9.431194 12.304502 6.089741 7.842763 30 C 6.767551 10.322418 13.489056 7.286216 8.801451 31 C 8.192395 11.712857 14.749165 8.511256 10.037907 32 H 2.768476 2.335640 6.072311 3.304541 4.108582 33 H 3.280473 3.894757 7.443637 2.595155 2.073012 34 H 3.418388 2.310880 6.349141 3.355398 2.059616 35 H 4.381665 4.951595 6.939518 2.532281 5.194758 36 H 4.783735 3.902342 5.447981 3.104782 5.175962 37 H 3.818122 4.597137 7.066977 3.848513 5.940294 38 H 5.212532 4.606711 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855951 40 H 6.937100 2.570669 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755454 5.458153 42 H 5.871826 3.461614 6.134071 4.881018 2.132005 43 H 2.447239 6.817475 11.111318 6.188426 6.698279 44 H 8.013482 6.389354 7.120201 4.612277 3.131186 45 H 4.435787 8.692575 12.674613 7.055258 7.966096 46 H 4.905846 7.453326 10.162592 3.997354 6.046912 47 H 6.778647 10.853246 14.536708 8.521256 9.645838 48 H 7.116989 9.911678 12.426765 6.247241 8.153854 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612266 10.682327 12.665986 0.000000 10 C 3.231407 2.975143 4.500261 10.384962 0.000000 11 C 2.496324 4.452799 5.943367 10.050964 1.562185 12 C 3.578366 2.428357 3.609010 10.427784 1.547233 13 C 4.673094 3.425792 4.413725 11.829571 1.535099 14 C 3.026471 5.382755 7.028210 10.101643 2.553336 15 C 1.298573 4.886927 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695324 12.928534 2.577940 17 C 5.502026 3.708722 4.733287 12.225789 2.548383 18 C 1.377346 5.984845 7.748974 6.865691 4.442053 19 C 6.853257 5.239071 5.248136 14.226297 3.868046 20 C 6.837347 4.737830 5.279648 13.580005 3.844457 21 C 6.049378 2.198897 1.323978 12.262060 3.605416 22 C 2.314934 6.472793 7.941885 7.775207 4.817182 23 C 7.397788 5.390301 5.499142 14.499885 4.333218 24 C 2.453921 6.697906 8.592398 5.395662 5.551378 25 C 6.390932 1.323776 1.353400 11.713763 4.126991 26 C 3.744086 7.869245 9.650940 4.833086 6.837465 27 C 2.830060 6.511814 8.586806 4.834392 5.615285 28 C 4.878650 8.728073 10.575684 3.510944 7.937050 29 C 4.215344 7.521606 9.610443 3.512008 6.907427 30 C 5.072482 8.577208 10.561825 2.592093 7.972801 31 C 6.467294 9.708463 11.697476 1.163263 9.290399 32 H 3.329280 4.968002 6.101486 10.939752 2.143730 33 H 2.956703 2.732892 4.161229 9.451455 2.160266 34 H 4.061702 3.303249 3.920119 11.111798 2.194169 35 H 2.797756 5.289831 7.174565 9.319127 2.831702 36 H 4.064219 5.509608 6.985307 11.066972 2.767779 37 H 3.259646 6.386862 7.987359 10.143912 3.502204 38 H 3.785932 1.919979 4.054046 9.718781 1.934198 39 H 5.275928 3.553411 4.964692 11.525920 2.708999 40 H 7.584333 6.075596 5.804473 15.064483 4.730885 41 H 7.579721 5.313031 5.865504 13.991199 4.713961 42 H 6.402707 3.228132 2.152452 12.870206 4.015213 43 H 3.358863 7.332997 8.684138 7.746890 5.836769 44 H 7.093249 2.103200 2.150051 11.871258 4.960903 45 H 4.107998 8.274727 9.898375 5.633975 7.127699 46 H 2.448957 5.778940 7.936992 5.653882 4.836729 47 H 5.845270 9.672707 11.442694 3.493068 8.914870 48 H 4.844357 7.665583 9.815201 3.495148 7.235736 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395820 3.821706 4.490067 17 C 3.572176 3.639928 1.397055 3.632395 4.921108 18 C 3.675613 4.450118 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840974 5.828232 20 C 4.746621 4.806242 2.442609 4.686513 6.173818 21 C 4.908735 2.534391 3.631219 6.127584 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090304 2.798235 5.181648 6.530931 24 C 4.941258 5.570819 7.049673 5.332992 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171910 6.704381 8.343398 6.610261 4.731301 27 C 5.221577 5.827093 7.066207 5.376363 4.121959 28 C 7.363539 7.833032 9.447718 7.685355 5.978772 29 C 6.584060 7.093824 8.336216 6.648817 5.507581 30 C 7.546183 8.008591 9.450226 7.707416 6.308817 31 C 8.920648 9.330614 10.749538 9.013533 7.719387 32 H 1.094284 2.817336 2.632477 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236647 3.128195 35 H 2.166450 4.186529 3.545130 1.090927 2.745893 36 H 2.172283 4.240319 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750272 39 H 3.762284 3.871993 2.130501 3.646569 4.948967 40 H 5.149368 5.092272 3.427713 5.616221 6.467614 41 H 5.630705 5.713422 3.427732 5.394066 7.032028 42 H 5.101406 2.874431 3.939328 6.406795 5.623077 43 H 4.948722 5.464041 7.198744 5.796343 3.499027 44 H 6.490939 4.461332 5.036471 7.288204 6.982572 45 H 6.359224 6.877132 8.609994 6.919051 4.862487 46 H 4.568274 5.232645 6.222524 4.613684 3.713696 47 H 8.303204 8.733010 10.430758 8.661340 6.875692 48 H 7.046914 7.528445 8.586642 6.976532 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645332 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774560 4.309843 6.821784 4.537021 4.997877 22 C 6.661482 7.300767 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920402 7.805584 1.470261 9.271656 9.174083 25 C 4.907325 4.345871 7.246308 5.580869 5.079932 26 C 9.131709 9.162864 2.511222 10.497477 10.528289 27 C 8.122974 7.588969 2.482009 9.424336 8.960027 28 C 10.328029 10.157971 3.780523 11.686266 11.536311 29 C 9.444107 8.757721 3.762024 10.728443 10.118429 30 C 10.474149 9.982416 4.273626 11.797280 11.356345 31 C 11.819736 11.200303 5.702437 13.128431 12.564511 32 H 2.737831 3.854099 4.308105 3.968227 4.821086 33 H 4.139578 4.492887 3.624092 5.471833 5.749616 34 H 2.893107 4.123967 4.788862 4.170149 5.118786 35 H 4.556733 3.846051 4.094835 5.575691 4.996017 36 H 3.357623 3.005541 5.346651 4.139236 3.846867 37 H 4.534872 4.633541 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934038 5.079955 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706028 4.802242 7.096315 4.396606 5.369694 43 H 7.580034 8.340403 2.220076 8.921449 9.592405 44 H 5.794191 4.896808 7.949802 6.364290 5.537628 45 H 9.253821 9.553527 2.745283 10.622330 10.893371 46 H 7.362237 6.631077 2.669138 8.618312 7.990142 47 H 11.258339 11.187214 4.656184 12.625508 12.564445 48 H 9.784750 8.841054 4.629541 11.014224 10.168355 21 22 23 24 25 21 C 0.000000 22 C 6.877109 0.000000 23 C 5.075057 8.853524 0.000000 24 C 7.810698 2.539040 9.808379 0.000000 25 C 2.090242 7.664849 5.632440 7.934565 0.000000 26 C 8.856294 3.028205 11.109429 1.403498 9.054035 27 C 7.969866 3.776491 9.769565 1.403040 7.738138 28 C 9.891233 4.411627 12.214532 2.425657 9.875143 29 C 9.103099 4.958785 11.004295 2.426308 8.679155 30 C 10.008114 5.219717 12.172677 2.803570 9.708971 31 C 11.232513 6.624899 13.443410 4.232401 10.783107 32 H 4.949729 4.212607 4.840851 5.688374 6.038141 33 H 3.200443 3.825930 6.132690 4.648770 3.870787 34 H 2.647582 4.610462 5.110173 6.051160 4.137416 35 H 6.406697 4.867427 5.732640 4.897980 6.524117 36 H 6.152937 5.780640 4.320487 6.397097 6.580597 37 H 7.008955 4.632462 5.935244 5.357778 7.592185 38 H 3.678260 5.671202 5.128457 5.624171 3.141221 39 H 4.690864 7.285079 3.373465 7.429852 4.283894 40 H 5.049439 8.513269 2.162547 9.985747 6.330020 41 H 5.781467 9.439143 2.145188 9.847405 5.545498 42 H 1.081154 6.944907 5.170804 8.200665 3.149823 43 H 7.614240 1.080627 9.824749 2.948847 8.471831 44 H 3.135867 8.483306 6.223467 8.496763 1.081442 45 H 9.012334 2.731844 11.352543 2.165178 9.437416 46 H 7.364575 4.040696 8.865429 2.146876 7.025920 47 H 10.744872 5.071703 13.204331 3.408799 10.789382 48 H 9.427019 5.900525 11.158064 3.409678 8.775896 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809045 6.141434 8.077000 7.520688 8.393764 33 H 5.727789 4.960247 6.829764 6.197967 7.037626 34 H 7.077665 6.511624 8.297143 7.818489 8.630016 35 H 6.236079 4.686412 7.176630 5.873446 7.026260 36 H 7.691748 6.364655 8.751129 7.605360 8.718685 37 H 6.518095 5.549368 7.615826 6.801301 7.744491 38 H 6.947447 5.280440 7.802331 6.356112 7.549513 39 H 8.816793 7.033944 9.704065 8.110279 9.394672 40 H 11.152620 10.246970 12.390332 11.578498 12.591278 41 H 11.227045 9.502879 12.162334 10.583580 11.874603 42 H 9.177525 8.521161 10.292845 9.710283 10.540678 43 H 2.921153 4.322640 4.257229 5.323283 5.301067 44 H 9.614958 8.149938 10.323788 8.968851 10.031442 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354987 3.255475 0.000000 34 H 9.991111 2.608150 1.779345 0.000000 35 H 8.268173 3.059467 4.258617 4.745711 0.000000 36 H 9.998107 2.498180 4.714951 4.529434 1.776223 37 H 9.053875 2.475427 4.853186 4.878072 1.774293 38 H 8.716662 4.034416 2.596616 3.460217 3.486850 39 H 10.543837 4.313185 4.529720 4.582423 3.541083 40 H 13.949172 4.494021 6.149578 4.651186 6.446160 41 H 13.019935 5.800372 6.602956 6.118750 5.556929 42 H 11.811261 4.913817 3.583906 2.548084 6.842505 43 H 6.635636 5.145360 4.667421 5.392695 5.923644 44 H 11.008153 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841618 5.918637 7.088708 6.704740 46 H 4.597875 5.574043 4.486439 6.013970 3.823052 47 H 2.675311 8.954788 7.711410 9.131701 8.198059 48 H 2.675982 8.049684 6.697012 8.348032 6.086846 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986575 4.819061 0.000000 39 H 3.160636 4.704099 2.417849 0.000000 40 H 4.943000 6.141593 6.058143 4.950946 0.000000 41 H 4.516486 6.284111 4.774294 2.499650 4.300041 42 H 6.419905 7.186385 4.509241 5.359047 4.690385 43 H 6.815657 5.592483 6.666625 8.346202 9.352683 44 H 7.264374 8.337993 3.665572 4.669480 7.148535 45 H 8.005235 6.735922 7.466535 9.319501 11.188420 46 H 5.530273 4.931006 4.381818 6.019697 9.493496 47 H 9.738488 8.532555 8.828282 10.760039 13.291506 48 H 7.848844 7.210299 6.450125 8.087592 11.922248 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609232 0.000000 44 H 5.814443 4.166836 9.292442 0.000000 45 H 11.663854 9.210743 2.258240 10.081043 0.000000 46 H 8.486094 7.979941 4.793828 7.412936 4.297529 47 H 13.212373 11.098873 4.705962 11.244899 2.453102 48 H 10.529115 10.123497 6.345217 8.946749 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687224026 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2342 2255. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2255 2126. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 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 0.000000546 -0.000002859 -0.000002011 2 9 0.000000378 -0.000002038 -0.000000474 3 9 -0.000000244 0.000001371 0.000000290 4 8 -0.000000267 0.000001338 0.000000580 5 7 0.000000033 -0.000000921 0.000002852 6 7 0.000000046 -0.000000258 -0.000001350 7 7 -0.000000024 0.000000387 0.000003387 8 7 0.000000129 -0.000001011 0.000004991 9 7 -0.000000380 0.000002059 -0.000000551 10 6 -0.000000006 0.000000053 0.000000154 11 6 0.000000067 -0.000000314 -0.000001437 12 6 0.000000195 -0.000001211 0.000001274 13 6 -0.000000089 0.000000442 0.000000142 14 6 -0.000000104 0.000000961 -0.000002550 15 6 0.000000249 -0.000000996 -0.000001507 16 6 0.000000108 -0.000000684 0.000000002 17 6 -0.000000323 0.000001847 0.000000535 18 6 0.000000145 -0.000001123 -0.000001568 19 6 0.000000127 -0.000000363 -0.000000022 20 6 -0.000000416 0.000002190 0.000000549 21 6 0.000000143 -0.000001497 0.000003722 22 6 0.000000550 -0.000002611 -0.000001776 23 6 -0.000000253 0.000001080 0.000000180 24 6 0.000000167 -0.000000458 -0.000001335 25 6 -0.000000307 0.000000345 0.000004867 26 6 0.000000284 -0.000001292 -0.000001562 27 6 -0.000000133 0.000001034 -0.000000924 28 6 0.000000163 -0.000000650 -0.000001347 29 6 -0.000000309 0.000001662 -0.000000686 30 6 -0.000000182 0.000000849 -0.000000957 31 6 -0.000000226 0.000001504 -0.000000785 32 1 0.000000264 -0.000001188 -0.000001836 33 1 0.000000209 -0.000001305 0.000001315 34 1 0.000000378 -0.000002229 0.000000933 35 1 -0.000000285 0.000001859 -0.000002215 36 1 -0.000000194 0.000001441 -0.000002520 37 1 -0.000000036 0.000000652 -0.000003688 38 1 -0.000000296 0.000001437 0.000001678 39 1 -0.000000509 0.000002698 0.000000748 40 1 0.000000214 -0.000001239 -0.000000318 41 1 -0.000000624 0.000003300 0.000000796 42 1 0.000000428 -0.000002659 0.000003318 43 1 0.000000705 -0.000003493 -0.000002010 44 1 -0.000000324 0.000001132 0.000005636 45 1 0.000000486 -0.000002419 -0.000001947 46 1 -0.000000270 0.000001636 -0.000000659 47 1 0.000000282 -0.000001267 -0.000001600 48 1 -0.000000497 0.000002809 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 254 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 254 DE= -1.68D-11 DEPred=-3.43D-12 R= 4.91D+00 Trust test= 4.91D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.31829249D-13. 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=T Rises=F RFO-DIIS coefs: 0.63287 0.36713 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 -0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 -0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 -0.00000 -0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 -0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 -0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 0.00000 -0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 -0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 -0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 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1.92750 A55 2.14419 -0.00000 -0.00000 0.00000 0.00000 2.14419 A56 2.21148 0.00000 0.00000 -0.00000 0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 -0.00000 -0.00000 1.92305 A58 2.10626 0.00000 -0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 -0.00000 -0.00000 0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 -0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 0.00000 -0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07194 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 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1.06248 D62 -1.02615 -0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 -0.00000 0.00000 0.00000 0.00001 1.93420 D64 -1.23864 -0.00000 0.00000 0.00000 0.00001 -1.23863 D65 -2.16755 -0.00000 0.00000 0.00000 0.00001 -2.16755 D66 0.94280 0.00000 0.00000 0.00000 0.00001 0.94280 D67 -0.10384 -0.00000 0.00000 0.00000 0.00001 -0.10383 D68 3.00651 0.00000 0.00000 0.00000 0.00001 3.00652 D69 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 -0.00000 -0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 -0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 0.00000 0.00000 0.00000 0.00734 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13851 -0.00000 0.00000 0.00000 0.00000 -3.13851 D78 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D80 -3.13940 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3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.150847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717550 2.571036 2 9 0 -3.569021 -1.119685 1.742124 3 9 0 -7.011749 -1.113245 -1.426498 4 8 0 -0.871375 0.273053 -1.265558 5 7 0 -2.120323 2.042582 0.712802 6 7 0 1.547395 -1.021882 0.237519 7 7 0 -1.811946 2.737045 -0.404621 8 7 0 -3.472999 3.764855 0.721288 9 7 0 8.646045 0.961587 -1.665534 10 6 0 -1.558780 -0.215593 -0.141357 11 6 0 -0.888446 -1.567469 0.263001 12 6 0 -1.430071 0.804263 1.015041 13 6 0 -3.037043 -0.461443 -0.474261 14 6 0 -0.806245 -2.524848 -0.929111 15 6 0 0.476067 -1.387616 0.873748 16 6 0 -3.968786 -0.897412 0.469191 17 6 0 -3.518174 -0.259385 -1.770197 18 6 0 2.649622 -0.972643 1.061989 19 6 0 -5.304879 -1.123484 0.181533 20 6 0 -4.850660 -0.472862 -2.110415 21 6 0 -3.111900 2.667155 1.367491 22 6 0 2.402367 -1.318567 2.368227 23 6 0 -5.723346 -0.901797 -1.122325 24 6 0 3.944633 -0.566128 0.496870 25 6 0 -2.653384 3.757814 -0.355685 26 6 0 5.123529 -0.588512 1.258126 27 6 0 4.012526 -0.142280 -0.838894 28 6 0 6.332669 -0.196624 0.707978 29 6 0 5.216828 0.251330 -1.400564 30 6 0 6.386788 0.227285 -0.628467 31 6 0 7.632058 0.631945 -1.200403 32 1 0 -1.531294 -2.011219 1.029348 33 1 0 -0.370847 1.027309 1.166601 34 1 0 -1.849752 0.411559 1.941043 35 1 0 -0.150374 -2.115449 -1.698752 36 1 0 -1.797043 -2.689005 -1.360398 37 1 0 -0.407156 -3.490129 -0.606767 38 1 0 -1.063170 1.229301 -1.327854 39 1 0 -2.812917 0.067704 -2.525798 40 1 0 -5.990692 -1.460180 0.949713 41 1 0 -5.210856 -0.312636 -3.120342 42 1 0 -3.526560 2.297247 2.294917 43 1 0 3.085494 -1.356991 3.204658 44 1 0 -2.666579 4.519246 -1.123515 45 1 0 5.103912 -0.920259 2.290932 46 1 0 3.102731 -0.125500 -1.428260 47 1 0 7.237936 -0.218809 1.305225 48 1 0 5.257995 0.578737 -2.434046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.082001 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333958 8.719876 3.128345 4.803018 7 N 5.937868 4.750810 6.550337 2.774372 1.351300 8 N 7.162870 4.990998 6.397781 4.786302 2.189984 9 N 9.353280 12.851134 15.796474 9.550672 11.078795 10 C 3.865293 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678397 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372476 4.138827 2.419867 2.918842 14 C 3.914420 4.091810 6.383440 2.818810 5.028329 15 C 1.750525 4.145914 7.837972 3.024905 4.305044 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259748 3.616503 3.612793 2.746578 3.663103 18 C 2.538324 6.257454 9.977697 4.400757 5.653839 19 C 6.535788 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965193 3.832684 6.107915 4.205309 1.342362 22 C 1.712523 6.007415 10.152226 5.143446 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636235 11.137369 5.196567 6.605731 25 C 7.079832 5.387875 6.623384 4.018331 2.089938 26 C 4.704441 8.722202 12.439756 6.561261 7.726151 27 C 4.975673 8.068261 11.082541 4.920065 6.692774 28 C 6.079266 9.998247 13.545098 7.484229 8.744549 29 C 6.293514 9.431188 12.304505 6.089739 7.842747 30 C 6.767551 10.322410 13.489058 7.286214 8.801434 31 C 8.192395 11.712849 14.749166 8.511253 10.037887 32 H 2.768475 2.335639 6.072308 3.304540 4.108583 33 H 3.280482 3.894756 7.443636 2.595155 2.073012 34 H 3.418393 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951598 6.939525 2.532280 5.194758 36 H 4.783732 3.902347 5.447986 3.104777 5.175962 37 H 3.818116 4.597138 7.066979 3.848512 5.940294 38 H 5.212539 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323781 3.855952 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458154 42 H 5.871829 3.461620 6.134080 4.881020 2.132005 43 H 2.447239 6.817469 11.111316 6.188432 6.698281 44 H 8.013490 6.389353 7.120201 4.612276 3.131186 45 H 4.435787 8.692567 12.674612 7.055258 7.966084 46 H 4.905846 7.453322 10.162595 3.997353 6.046901 47 H 6.778647 10.853238 14.536707 8.521255 9.645821 48 H 7.116989 9.911672 12.426769 6.247238 8.153838 6 7 8 9 10 6 N 0.000000 7 N 5.082031 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682308 12.665957 0.000000 10 C 3.231404 2.975142 4.500262 10.384957 0.000000 11 C 2.496324 4.452798 5.943368 10.050965 1.562185 12 C 3.578358 2.428357 3.609010 10.427768 1.547233 13 C 4.673093 3.425791 4.413728 11.829569 1.535099 14 C 3.026475 5.382754 7.028212 10.101649 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522446 4.315645 4.695327 12.928530 2.577940 17 C 5.502027 3.708720 4.733292 12.225790 2.548383 18 C 1.377346 5.984841 7.748966 6.865691 4.442052 19 C 6.853256 5.239069 5.248141 14.226295 3.868046 20 C 6.837348 4.737829 5.279654 13.580008 3.844457 21 C 6.049369 2.198897 1.323978 12.262034 3.605418 22 C 2.314934 6.472797 7.941884 7.775207 4.817183 23 C 7.397788 5.390299 5.499147 14.499885 4.333218 24 C 2.453921 6.697898 8.592383 5.395662 5.551375 25 C 6.390925 1.323776 1.353400 11.713739 4.126992 26 C 3.744087 7.869235 9.650922 4.833086 6.837461 27 C 2.830060 6.511803 8.586790 4.834392 5.615282 28 C 4.878650 8.728060 10.575662 3.510943 7.937046 29 C 4.215344 7.521591 9.610422 3.512008 6.907423 30 C 5.072482 8.577193 10.561801 2.592093 7.972796 31 C 6.467294 9.708446 11.697449 1.163263 9.290393 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956692 2.732893 4.161228 9.451436 2.160266 34 H 4.061693 3.303249 3.920119 11.111781 2.194168 35 H 2.797759 5.289829 7.174567 9.319133 2.831703 36 H 4.064222 5.509605 6.985311 11.066978 2.767778 37 H 3.259652 6.386861 7.987361 10.143925 3.502204 38 H 3.785930 1.919978 4.054047 9.718773 1.934198 39 H 5.275930 3.553409 4.964696 11.525923 2.708999 40 H 7.584331 6.075594 5.804477 15.064479 4.730885 41 H 7.579723 5.313030 5.865510 13.991204 4.713961 42 H 6.402697 3.228132 2.152452 12.870177 4.015216 43 H 3.358864 7.333004 8.684139 7.746889 5.836771 44 H 7.093243 2.103200 2.150051 11.871234 4.960903 45 H 4.107998 8.274719 9.898358 5.633975 7.127696 46 H 2.448957 5.778931 7.936980 5.653883 4.836726 47 H 5.845270 9.672694 11.442670 3.493067 8.914866 48 H 4.844357 7.665567 9.815179 3.495149 7.235732 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572176 3.639928 1.397055 3.632396 4.921108 18 C 3.675613 4.450112 5.912661 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840978 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631223 6.127587 5.436770 22 C 3.914509 4.585313 6.196901 4.756337 2.439030 23 C 5.073313 5.090304 2.798235 5.181652 6.530931 24 C 4.941258 5.570809 7.049671 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171910 6.704370 8.343396 6.610266 4.731301 27 C 5.221577 5.827082 7.066205 5.376367 4.121959 28 C 7.363540 7.833019 9.447715 7.685361 5.978772 29 C 6.584060 7.093810 8.336215 6.648822 5.507581 30 C 7.546184 8.008577 9.450224 7.707421 6.308817 31 C 8.920648 9.330598 10.749535 9.013540 7.719387 32 H 1.094284 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186528 3.545134 1.090927 2.745892 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762284 3.871993 2.130501 3.646569 4.948968 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630705 5.713423 3.427732 5.394068 7.032029 42 H 5.101408 2.874431 3.939334 6.406799 5.623075 43 H 4.948722 5.464043 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877122 8.609992 6.919056 4.862487 46 H 4.568274 5.232635 6.222523 4.613687 3.713696 47 H 8.303204 8.732996 10.430755 8.661346 6.875693 48 H 7.046914 7.528432 8.586641 6.976537 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824348 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774565 4.309847 6.821774 4.537026 4.997882 22 C 6.661479 7.300768 1.373701 8.013822 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805586 1.470261 9.271654 9.174084 25 C 4.907325 4.345872 7.246303 5.580870 5.079934 26 C 9.131704 9.162864 2.511223 10.497473 10.528290 27 C 8.122971 7.588971 2.482009 9.424335 8.960030 28 C 10.328025 10.157971 3.780523 11.686263 11.536312 29 C 9.444104 8.757723 3.762024 10.728442 10.118432 30 C 10.474145 9.982418 4.273626 11.797278 11.356347 31 C 11.819732 11.200304 5.702437 13.128428 12.564513 32 H 2.737829 3.854097 4.308105 3.968225 4.821084 33 H 4.139578 4.492887 3.624084 5.471832 5.749616 34 H 2.893106 4.123967 4.788854 4.170149 5.118786 35 H 4.556738 3.846056 4.094836 5.575696 4.996023 36 H 3.357628 3.005541 5.346652 4.139242 3.846869 37 H 4.534873 4.633541 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706034 4.802249 7.096304 4.396614 5.369702 43 H 7.580031 8.340404 2.220076 8.921445 9.592405 44 H 5.794191 4.896808 7.949798 6.364289 5.537628 45 H 9.253816 9.553527 2.745284 10.622326 10.893371 46 H 7.362236 6.631080 2.669138 8.618312 7.990145 47 H 11.258334 11.187214 4.656184 12.625503 12.564446 48 H 9.784748 8.841057 4.629541 11.014224 10.168358 21 22 23 24 25 21 C 0.000000 22 C 6.877106 0.000000 23 C 5.075062 8.853523 0.000000 24 C 7.810683 2.539041 9.808379 0.000000 25 C 2.090242 7.664852 5.632441 7.934554 0.000000 26 C 8.856275 3.028205 11.109428 1.403498 9.054021 27 C 7.969850 3.776492 9.769566 1.403040 7.738125 28 C 9.891212 4.411627 12.214531 2.425657 9.875125 29 C 9.103079 4.958785 11.004296 2.426308 8.679138 30 C 10.008091 5.219717 12.172677 2.803570 9.708952 31 C 11.232488 6.624899 13.443411 4.232401 10.783085 32 H 4.949731 4.212607 4.840848 5.688375 6.038141 33 H 3.200441 3.825931 6.132690 4.648758 3.870787 34 H 2.647583 4.610459 5.110173 6.051149 4.137416 35 H 6.406699 4.867426 5.732647 4.897983 6.524118 36 H 6.152941 5.780639 4.320492 6.397100 6.580596 37 H 7.008957 4.632460 5.935246 5.357785 7.592185 38 H 3.678261 5.671207 5.128456 5.624169 3.141221 39 H 4.690868 7.285082 3.373465 7.429855 4.283895 40 H 5.049443 8.513265 2.162547 9.985744 6.330021 41 H 5.781472 9.439145 2.145188 9.847409 5.545499 42 H 1.081154 6.944902 5.170812 8.200648 3.149823 43 H 7.614239 1.080627 9.824747 2.948847 8.471835 44 H 3.135868 8.483310 6.223467 8.496753 1.081442 45 H 9.012317 2.731843 11.352541 2.165178 9.437404 46 H 7.364562 4.040697 8.865431 2.146876 7.025909 47 H 10.744848 5.071702 13.204329 3.408799 10.789363 48 H 9.427000 5.900525 11.158067 3.409678 8.775878 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520689 8.393764 33 H 5.727776 4.960233 6.829748 6.197950 7.037609 34 H 7.077652 6.511612 8.297128 7.818475 8.630001 35 H 6.236082 4.686416 7.176635 5.873450 7.026265 36 H 7.691752 6.364658 8.751134 7.605364 8.718690 37 H 6.518104 5.549376 7.615836 6.801311 7.744502 38 H 6.947444 5.280436 7.802327 6.356106 7.549507 39 H 8.816795 7.033948 9.704067 8.110282 9.394675 40 H 11.152615 10.246968 12.390328 11.578496 12.591275 41 H 11.227047 9.502884 12.162337 10.583586 11.874607 42 H 9.177504 8.521144 10.292821 9.710262 10.540654 43 H 2.921152 4.322641 4.257229 5.323284 5.301067 44 H 9.614946 8.149926 10.323772 8.968834 10.031424 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354969 3.255477 0.000000 34 H 9.991094 2.608152 1.779345 0.000000 35 H 8.268179 3.059467 4.258614 4.745710 0.000000 36 H 9.998112 2.498180 4.714950 4.529436 1.776223 37 H 9.053887 2.475426 4.853185 4.878072 1.774293 38 H 8.716655 4.034416 2.596617 3.460217 3.486849 39 H 10.543840 4.313183 4.529720 4.582423 3.541087 40 H 13.949169 4.494019 6.149578 4.651186 6.446166 41 H 13.019940 5.800370 6.602956 6.118750 5.556935 42 H 11.811234 4.913820 3.583904 2.548084 6.842508 43 H 6.635636 5.145360 4.667425 5.392694 5.923642 44 H 11.008132 6.969266 4.765359 5.189588 7.119085 45 H 4.581515 6.841619 5.918625 7.088695 6.704743 46 H 4.597875 5.574044 4.486425 6.013960 3.823056 47 H 2.675311 8.954789 7.711394 9.131686 8.198064 48 H 2.675982 8.049685 6.696995 8.348019 6.086851 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819061 0.000000 39 H 3.160633 4.704099 2.417849 0.000000 40 H 4.943007 6.141596 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419912 7.186388 4.509243 5.359053 4.690392 43 H 6.815656 5.592481 6.666632 8.346205 9.352678 44 H 7.264372 8.337993 3.665572 4.669480 7.148534 45 H 8.005239 6.735930 7.466533 9.319503 11.188414 46 H 5.530275 4.931012 4.381814 6.019702 9.493496 47 H 9.738493 8.532566 8.828278 10.760041 13.291500 48 H 7.848848 7.210309 6.450118 8.087595 11.922247 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484547 7.609228 0.000000 44 H 5.814443 4.166837 9.292448 0.000000 45 H 11.663856 9.210723 2.258238 10.081032 0.000000 46 H 8.486099 7.979928 4.793829 7.412926 4.297529 47 H 13.212376 11.098847 4.705961 11.244882 2.453101 48 H 10.529121 10.123477 6.345217 8.946731 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739908 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688786285 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3489. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2421 660. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 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 0.000000501 -0.000002855 -0.000001917 2 9 0.000000350 -0.000002043 -0.000000505 3 9 -0.000000257 0.000001366 0.000000275 4 8 -0.000000258 0.000001336 0.000000605 5 7 0.000000109 -0.000000950 0.000002886 6 7 -0.000000050 -0.000000315 -0.000001239 7 7 -0.000000048 0.000000418 0.000003376 8 7 0.000000143 -0.000001063 0.000004929 9 7 -0.000000476 0.000002004 -0.000000540 10 6 0.000000002 0.000000076 0.000000113 11 6 0.000000135 -0.000000364 -0.000001405 12 6 0.000000236 -0.000001260 0.000001258 13 6 -0.000000089 0.000000449 0.000000172 14 6 -0.000000116 0.000000995 -0.000002540 15 6 0.000000385 -0.000000905 -0.000001675 16 6 0.000000210 -0.000000662 0.000000069 17 6 -0.000000347 0.000001856 0.000000498 18 6 0.000000164 -0.000001112 -0.000001676 19 6 0.000000055 -0.000000382 -0.000000050 20 6 -0.000000370 0.000002203 0.000000531 21 6 0.000000048 -0.000001416 0.000003629 22 6 0.000000537 -0.000002587 -0.000001786 23 6 -0.000000259 0.000001065 0.000000194 24 6 0.000000128 -0.000000448 -0.000001369 25 6 -0.000000316 0.000000389 0.000004947 26 6 0.000000198 -0.000001302 -0.000001554 27 6 -0.000000162 0.000001010 -0.000000845 28 6 0.000000158 -0.000000699 -0.000001211 29 6 -0.000000478 0.000001650 -0.000000738 30 6 -0.000000325 0.000000801 -0.000000953 31 6 0.000000193 0.000001660 -0.000000910 32 1 0.000000255 -0.000001204 -0.000001826 33 1 0.000000225 -0.000001316 0.000001315 34 1 0.000000361 -0.000002227 0.000000944 35 1 -0.000000293 0.000001852 -0.000002210 36 1 -0.000000202 0.000001433 -0.000002524 37 1 -0.000000031 0.000000647 -0.000003696 38 1 -0.000000313 0.000001427 0.000001684 39 1 -0.000000514 0.000002710 0.000000752 40 1 0.000000223 -0.000001246 -0.000000304 41 1 -0.000000624 0.000003298 0.000000812 42 1 0.000000419 -0.000002684 0.000003340 43 1 0.000000709 -0.000003493 -0.000001992 44 1 -0.000000323 0.000001130 0.000005654 45 1 0.000000502 -0.000002426 -0.000001949 46 1 -0.000000260 0.000001643 -0.000000647 47 1 0.000000334 -0.000001276 -0.000001596 48 1 -0.000000470 0.000002818 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000044 Search for a local minimum. Step number 255 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 255 DE= -2.73D-12 DEPred=-1.15D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.08617320D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50195 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 0.00000 0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 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A59 2.25387 0.00000 0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 0.00000 0.00000 0.00000 2.08528 A65 2.07209 0.00000 0.00000 0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 -0.00000 -0.00000 2.10136 A71 2.07194 -0.00000 0.00000 0.00000 0.00000 2.07194 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 -0.00000 0.00000 -0.00000 -0.00000 2.09151 A76 2.09911 0.00000 0.00000 0.00000 0.00000 2.09911 A77 2.09256 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.181702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749369 -1.717489 2.571055 2 9 0 -3.569033 -1.119703 1.742112 3 9 0 -7.011729 -1.113271 -1.426545 4 8 0 -0.871369 0.273081 -1.265532 5 7 0 -2.120355 2.042585 0.712825 6 7 0 1.547402 -1.021873 0.237523 7 7 0 -1.811967 2.737063 -0.404586 8 7 0 -3.473058 3.764838 0.721301 9 7 0 8.646066 0.961508 -1.665574 10 6 0 -1.558782 -0.215578 -0.141342 11 6 0 -0.888439 -1.567451 0.263014 12 6 0 -1.430093 0.804272 1.015064 13 6 0 -3.037039 -0.461439 -0.474262 14 6 0 -0.806233 -2.524827 -0.929100 15 6 0 0.476073 -1.387590 0.873759 16 6 0 -3.968787 -0.897424 0.469177 17 6 0 -3.518159 -0.259375 -1.770201 18 6 0 2.649630 -0.972621 1.061993 19 6 0 -5.304876 -1.123506 0.181503 20 6 0 -4.850640 -0.472861 -2.110435 21 6 0 -3.111955 2.667137 1.367501 22 6 0 2.402373 -1.318515 2.368238 23 6 0 -5.723332 -0.901813 -1.122356 24 6 0 3.944643 -0.566126 0.496864 25 6 0 -2.653422 3.757819 -0.355656 26 6 0 5.123542 -0.588519 1.258116 27 6 0 4.012536 -0.142290 -0.838903 28 6 0 6.332684 -0.196652 0.707960 29 6 0 5.216840 0.251300 -1.400581 30 6 0 6.386804 0.227246 -0.628489 31 6 0 7.632077 0.631885 -1.200434 32 1 0 -1.531284 -2.011206 1.029361 33 1 0 -0.370873 1.027328 1.166636 34 1 0 -1.849779 0.411558 1.941060 35 1 0 -0.150369 -2.115422 -1.698743 36 1 0 -1.797031 -2.688994 -1.360383 37 1 0 -0.407133 -3.490105 -0.606758 38 1 0 -1.063171 1.229328 -1.327824 39 1 0 -2.812898 0.067727 -2.525793 40 1 0 -5.990692 -1.460216 0.949675 41 1 0 -5.210827 -0.312631 -3.120364 42 1 0 -3.526627 2.297214 2.294916 43 1 0 3.085499 -1.356922 3.204670 44 1 0 -2.666614 4.519258 -1.123479 45 1 0 5.103925 -0.920260 2.290924 46 1 0 3.102738 -0.125503 -1.428265 47 1 0 7.237954 -0.218844 1.305203 48 1 0 5.258007 0.578698 -2.434066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437690 0.000000 3 F 8.751031 4.678952 0.000000 4 O 4.616121 4.273542 6.296977 0.000000 5 N 5.081977 3.627418 6.201764 2.933430 0.000000 6 N 2.562443 5.333973 8.719874 3.128344 4.803047 7 N 5.937838 4.750814 6.550343 2.774375 1.351300 8 N 7.162848 4.990992 6.397764 4.786299 2.189984 9 N 9.353281 12.851163 15.796468 9.550682 11.078868 10 C 3.865281 2.899301 5.673820 1.405393 2.478764 11 C 2.834076 3.094155 6.368325 2.392552 3.840874 12 C 3.678375 2.967379 6.386947 2.407375 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918840 14 C 3.914432 4.091798 6.383426 2.818816 5.028329 15 C 1.750526 4.145924 7.837974 3.024896 4.305048 16 C 5.229857 1.352618 3.591636 3.738087 3.481339 17 C 6.259744 3.616504 3.612793 2.746578 3.663100 18 C 2.538324 6.257472 9.977698 4.400748 5.653861 19 C 6.535798 2.334238 2.345053 4.868300 4.521904 20 C 7.404428 4.111331 2.355449 4.135805 4.663982 21 C 5.965175 3.832677 6.107898 4.205305 1.342362 22 C 1.712523 6.007432 10.152232 5.143428 5.873027 23 C 7.496831 3.590774 1.340602 4.994238 5.001881 24 C 3.979658 7.636257 11.137368 5.196565 6.605771 25 C 7.079804 5.387875 6.623381 4.018331 2.089938 26 C 4.704441 8.722228 12.439758 6.561259 7.726195 27 C 4.975673 8.068281 11.082534 4.920069 6.692824 28 C 6.079266 9.998275 13.545098 7.484231 8.744603 29 C 6.293514 9.431211 12.304497 6.089746 7.842807 30 C 6.767551 10.322437 13.489053 7.286220 8.801496 31 C 8.192396 11.712877 14.749161 8.511262 10.037956 32 H 2.768478 2.335639 6.072317 3.304541 4.108579 33 H 3.280450 3.894758 7.443637 2.595155 2.073012 34 H 3.418378 2.310881 6.349141 3.355398 2.059616 35 H 4.381673 4.951586 6.939500 2.532283 5.194760 36 H 4.783742 3.902326 5.447969 3.104792 5.175961 37 H 3.818136 4.597131 7.066971 3.848516 5.940294 38 H 5.212513 4.606712 6.393971 0.977280 2.437883 39 H 6.469514 4.494079 4.498143 2.323781 3.855948 40 H 6.937110 2.570669 2.609465 5.841141 5.225440 41 H 8.360013 5.195241 2.598711 4.755455 5.458150 42 H 5.871817 3.461605 6.134054 4.881014 2.132005 43 H 2.447239 6.817488 11.111325 6.188411 6.698273 44 H 8.013460 6.389355 7.120201 4.612277 3.131186 45 H 4.435787 8.692593 12.674617 7.055253 7.966120 46 H 4.905846 7.453338 10.162585 3.997359 6.046947 47 H 6.778647 10.853267 14.536710 8.521256 9.645876 48 H 7.116989 9.911693 12.426757 6.247250 8.153902 6 7 8 9 10 6 N 0.000000 7 N 5.082053 0.000000 8 N 6.953536 2.254588 0.000000 9 N 7.612266 10.682375 12.666057 0.000000 10 C 3.231413 2.975145 4.500258 10.384976 0.000000 11 C 2.496323 4.452801 5.943365 10.050964 1.562185 12 C 3.578387 2.428357 3.609010 10.427824 1.547233 13 C 4.673096 3.425795 4.413717 11.829579 1.535099 14 C 3.026463 5.382760 7.028205 10.101627 2.553336 15 C 1.298572 4.886927 6.493566 8.872161 2.558257 16 C 5.522454 4.315649 4.695317 12.928546 2.577940 17 C 5.502024 3.708724 4.733277 12.225786 2.548383 18 C 1.377346 5.984853 7.748993 6.865691 4.442056 19 C 6.853261 5.239075 5.248128 14.226305 3.868046 20 C 6.837343 4.737833 5.279636 13.579999 3.844457 21 C 6.049401 2.198898 1.323978 12.262127 3.605413 22 C 2.314934 6.472783 7.941886 7.775207 4.817178 23 C 7.397787 5.390304 5.499131 14.499884 4.333218 24 C 2.453921 6.697928 8.592433 5.395663 5.551385 25 C 6.390950 1.323776 1.353400 11.713823 4.126991 26 C 3.744086 7.869267 9.650980 4.833086 6.837471 27 C 2.830061 6.511846 8.586850 4.834393 5.615296 28 C 4.878650 8.728104 10.575735 3.510945 7.937059 29 C 4.215344 7.521646 9.610498 3.512008 6.907439 30 C 5.072483 8.577246 10.561882 2.592094 7.972812 31 C 6.467295 9.708508 11.697542 1.163262 9.290412 32 H 3.329279 4.968002 6.101481 10.939751 2.143731 33 H 2.956730 2.732890 4.161230 9.451504 2.160266 34 H 4.061724 3.303249 3.920118 11.111841 2.194169 35 H 2.797749 5.289835 7.174561 9.319113 2.831700 36 H 4.064213 5.509616 6.985301 11.066958 2.767780 37 H 3.259630 6.386866 7.987355 10.143883 3.502204 38 H 3.785935 1.919981 4.054045 9.718800 1.934199 39 H 5.275923 3.553411 4.964681 11.525913 2.708999 40 H 7.584337 6.075600 5.804466 15.064493 4.730884 41 H 7.579716 5.313034 5.865491 13.991187 4.713960 42 H 6.402732 3.228132 2.152452 12.870277 4.015208 43 H 3.358864 7.332982 8.684136 7.746890 5.836764 44 H 7.093264 2.103200 2.150050 11.871317 4.960904 45 H 4.107997 8.274742 9.898409 5.633976 7.127704 46 H 2.448958 5.778973 7.937032 5.653883 4.836740 47 H 5.845270 9.672737 11.442747 3.493068 8.914879 48 H 4.844358 7.665629 9.815260 3.495148 7.235750 11 12 13 14 15 11 C 0.000000 12 C 2.546378 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905365 3.072612 0.000000 15 C 1.505741 2.908212 3.875162 2.487552 0.000000 16 C 3.159111 3.104630 1.395820 3.821697 4.490071 17 C 3.572177 3.639926 1.397055 3.632391 4.921106 18 C 3.675612 4.450134 5.912664 4.279811 2.220806 19 C 4.439441 4.407390 2.451825 4.840963 5.828236 20 C 4.746622 4.806241 2.442609 4.686507 6.173817 21 C 4.908732 2.534391 3.631211 6.127579 5.436777 22 C 3.914509 4.585313 6.196902 4.756341 2.439030 23 C 5.073313 5.090303 2.798235 5.181639 6.530932 24 C 4.941258 5.570845 7.049676 5.332983 3.584387 25 C 5.644149 3.478340 4.238321 6.573629 6.146579 26 C 6.171908 6.704407 8.343403 6.610252 4.731301 27 C 5.221577 5.827125 7.066211 5.376352 4.121959 28 C 7.363538 7.833063 9.447724 7.685343 5.978772 29 C 6.584060 7.093860 8.336222 6.648803 5.507581 30 C 7.546183 8.008627 9.450232 7.707402 6.308817 31 C 8.920648 9.330653 10.749545 9.013519 7.719387 32 H 1.094284 2.817332 2.632482 2.150599 2.107746 33 H 2.795941 1.093012 3.466615 4.147222 2.575834 34 H 2.767037 1.089875 2.829397 4.236645 3.128203 35 H 2.166450 4.186532 3.545120 1.090927 2.745894 36 H 2.172283 4.240318 2.699043 1.092994 3.442680 37 H 2.164430 4.703023 4.013326 1.093136 2.718925 38 H 3.222308 2.409238 2.735584 3.784004 3.750266 39 H 3.762285 3.871991 2.130501 3.646570 4.948963 40 H 5.149367 5.092273 3.427713 5.616210 6.467619 41 H 5.630706 5.713421 3.427732 5.394061 7.032026 42 H 5.101402 2.874430 3.939316 6.406786 5.623084 43 H 4.948723 5.464038 7.198744 5.796347 3.499027 44 H 6.490940 4.461331 5.036471 7.288206 6.982571 45 H 6.359223 6.877153 8.609999 6.919043 4.862486 46 H 4.568275 5.232676 6.222527 4.613673 3.713696 47 H 8.303203 8.733040 10.430764 8.661329 6.875692 48 H 7.046914 7.528484 8.586647 6.976518 6.137987 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645339 6.824343 0.000000 19 C 1.385280 2.783565 8.004511 0.000000 20 C 2.759042 1.391705 8.158928 2.425417 0.000000 21 C 3.774552 4.309832 6.821806 4.537011 4.997865 22 C 6.661489 7.300763 1.373701 8.013833 8.566203 23 C 2.368844 2.386466 8.653490 1.387193 1.386322 24 C 7.920411 7.805581 1.470261 9.271662 9.174078 25 C 4.907324 4.345867 7.246320 5.580868 5.079928 26 C 9.131719 9.162861 2.511222 10.497485 10.528286 27 C 8.122981 7.588965 2.482009 9.424340 8.960020 28 C 10.328040 10.157968 3.780523 11.686275 11.536307 29 C 9.444115 8.757717 3.762024 10.728448 10.118422 30 C 10.474159 9.982414 4.273626 11.797287 11.356340 31 C 11.819748 11.200301 5.702437 13.128438 12.564505 32 H 2.737834 3.854106 4.308105 3.968232 4.821094 33 H 4.139578 4.492886 3.624112 5.471833 5.749615 34 H 2.893107 4.123966 4.788883 4.170150 5.118786 35 H 4.556721 3.846040 4.094832 5.575676 4.996002 36 H 3.357609 3.005542 5.346647 4.139220 3.846863 37 H 4.534866 4.633541 4.297238 5.496365 5.577594 38 H 4.024288 2.904979 4.934034 5.079957 4.225500 39 H 3.352229 1.084116 6.617684 3.867615 2.148756 40 H 2.153070 3.866932 8.654798 1.083423 3.411577 41 H 3.843104 2.165849 8.928296 3.401278 1.084143 42 H 3.706015 4.802228 7.096342 4.396591 5.369678 43 H 7.580041 8.340399 2.220076 8.921458 9.592404 44 H 5.794192 4.896806 7.949810 6.364291 5.537626 45 H 9.253832 9.553525 2.745283 10.622340 10.893369 46 H 7.362243 6.631072 2.669138 8.618314 7.990133 47 H 11.258351 11.187212 4.656184 12.625518 12.564443 48 H 9.784758 8.841050 4.629541 11.014227 10.168346 21 22 23 24 25 21 C 0.000000 22 C 6.877114 0.000000 23 C 5.075045 8.853528 0.000000 24 C 7.810734 2.539040 9.808379 0.000000 25 C 2.090242 7.664843 5.632437 7.934592 0.000000 26 C 8.856335 3.028205 11.109431 1.403498 9.054064 27 C 7.969910 3.776491 9.769562 1.403040 7.738176 28 C 9.891284 4.411627 12.214534 2.425657 9.875182 29 C 9.103152 4.958785 11.004292 2.426308 8.679203 30 C 10.008169 5.219717 12.172676 2.803571 9.709019 31 C 11.232576 6.624899 13.443410 4.232401 10.783163 32 H 4.949723 4.212609 4.840857 5.688373 6.038139 33 H 3.200445 3.825927 6.132690 4.648803 3.870786 34 H 2.647582 4.610470 5.110173 6.051190 4.137415 35 H 6.406693 4.867431 5.732624 4.897973 6.524118 36 H 6.152928 5.780642 4.320476 6.397090 6.580599 37 H 7.008951 4.632465 5.935239 5.357760 7.592185 38 H 3.678258 5.671187 5.128458 5.624175 3.141222 39 H 4.690854 7.285071 3.373465 7.429844 4.283889 40 H 5.049431 8.513280 2.162547 9.985756 6.330020 41 H 5.781454 9.439140 2.145188 9.847397 5.545493 42 H 1.081154 6.944919 5.170787 8.200706 3.149823 43 H 7.614242 1.080628 9.824754 2.948847 8.471819 44 H 3.135867 8.483296 6.223467 8.496786 1.081442 45 H 9.012370 2.731844 11.352547 2.165178 9.437439 46 H 7.364615 4.040696 8.865424 2.146876 7.025956 47 H 10.744924 5.071703 13.204334 3.408800 10.789422 48 H 9.427076 5.900525 11.158060 3.409678 8.775951 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401970 0.000000 31 C 3.718414 3.719022 2.452929 2.453217 1.428831 32 H 6.809044 6.141433 8.076999 7.520687 8.393763 33 H 5.727820 4.960289 6.829802 6.198013 7.037670 34 H 7.077696 6.511657 8.297178 7.818527 8.630055 35 H 6.236071 4.686401 7.176620 5.873432 7.026248 36 H 7.691739 6.364645 8.751119 7.605349 8.718674 37 H 6.518076 5.549346 7.615803 6.801275 7.744466 38 H 6.947450 5.280452 7.802340 6.356129 7.549527 39 H 8.816785 7.033936 9.704057 8.110271 9.394664 40 H 11.152631 10.246976 12.390344 11.578505 12.591288 41 H 11.227038 9.502868 12.162326 10.583568 11.874592 42 H 9.177572 8.521207 10.292901 9.710339 10.540738 43 H 2.921153 4.322640 4.257229 5.323282 5.301067 44 H 9.614984 8.149973 10.323825 8.968897 10.031488 45 H 1.084955 3.404729 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398406 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355035 3.255470 0.000000 34 H 9.991153 2.608145 1.779345 0.000000 35 H 8.268160 3.059467 4.258626 4.745712 0.000000 36 H 9.998094 2.498178 4.714955 4.529429 1.776223 37 H 9.053847 2.475428 4.853189 4.878071 1.774292 38 H 8.716679 4.034416 2.596615 3.460216 3.486852 39 H 10.543830 4.313191 4.529719 4.582422 3.541075 40 H 13.949182 4.494025 6.149578 4.651187 6.446145 41 H 13.019924 5.800380 6.602955 6.118750 5.556914 42 H 11.811328 4.913808 3.583910 2.548084 6.842498 43 H 6.635636 5.145362 4.667412 5.392700 5.923650 44 H 11.008208 6.969266 4.765358 5.189587 7.119087 45 H 4.581516 6.841616 5.918660 7.088735 6.704734 46 H 4.597875 5.574044 4.486480 6.014001 3.823041 47 H 2.675311 8.954786 7.711446 9.131737 8.198050 48 H 2.675983 8.049684 6.697060 8.348071 6.086831 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986585 4.819064 0.000000 39 H 3.160645 4.704102 2.417849 0.000000 40 H 4.942981 6.141585 6.058144 4.950946 0.000000 41 H 4.516485 6.284109 4.774295 2.499650 4.300042 42 H 6.419890 7.186377 4.509239 5.359035 4.690370 43 H 6.815661 5.592489 6.666607 8.346192 9.352696 44 H 7.264379 8.337995 3.665573 4.669477 7.148536 45 H 8.005227 6.735906 7.466534 9.319494 11.188433 46 H 5.530264 4.930985 4.381832 6.019689 9.493499 47 H 9.738478 8.532532 8.828290 10.760032 13.291519 48 H 7.848832 7.210272 6.450146 8.087584 11.922253 41 42 43 44 45 41 H 0.000000 42 H 6.242842 0.000000 43 H 10.484542 7.609243 0.000000 44 H 5.814441 4.166836 9.292426 0.000000 45 H 11.663848 9.210787 2.258241 10.081061 0.000000 46 H 8.486081 7.979982 4.793827 7.412970 4.297529 47 H 13.212365 11.098932 4.705962 11.244936 2.453102 48 H 10.529101 10.123555 6.345216 8.946803 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739913 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682258021 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3211 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2540 2084. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 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 0.000000618 -0.000002828 -0.000002111 2 9 0.000000418 -0.000002046 -0.000000390 3 9 -0.000000202 0.000001379 0.000000317 4 8 -0.000000279 0.000001349 0.000000529 5 7 0.000000061 -0.000000895 0.000002697 6 7 0.000000416 -0.000000094 -0.000001528 7 7 -0.000000183 0.000000366 0.000003572 8 7 -0.000000009 -0.000000750 0.000004947 9 7 -0.000000187 0.000002136 -0.000000620 10 6 0.000000009 0.000000082 0.000000218 11 6 -0.000000008 -0.000000261 -0.000001538 12 6 0.000000111 -0.000001064 0.000001326 13 6 -0.000000056 0.000000411 0.000000147 14 6 -0.000000102 0.000000914 -0.000002560 15 6 -0.000000093 -0.000001188 -0.000001163 16 6 -0.000000149 -0.000000719 -0.000000131 17 6 -0.000000351 0.000001836 0.000000535 18 6 0.000000228 -0.000001173 -0.000001331 19 6 0.000000228 -0.000000326 -0.000000057 20 6 -0.000000545 0.000002145 0.000000624 21 6 0.000000372 -0.000001769 0.000003812 22 6 0.000000577 -0.000002591 -0.000001927 23 6 -0.000000137 0.000001105 0.000000205 24 6 0.000000178 -0.000000494 -0.000001214 25 6 -0.000000132 0.000000222 0.000004722 26 6 0.000000345 -0.000001265 -0.000001651 27 6 -0.000000163 0.000001017 -0.000000896 28 6 0.000000142 -0.000000597 -0.000001514 29 6 -0.000000073 0.000001701 -0.000000668 30 6 0.000000047 0.000000888 -0.000000893 31 6 -0.000000824 0.000001300 -0.000000558 32 1 0.000000272 -0.000001182 -0.000001832 33 1 0.000000192 -0.000001327 0.000001314 34 1 0.000000409 -0.000002242 0.000000925 35 1 -0.000000263 0.000001877 -0.000002234 36 1 -0.000000198 0.000001449 -0.000002521 37 1 -0.000000034 0.000000644 -0.000003673 38 1 -0.000000277 0.000001439 0.000001673 39 1 -0.000000490 0.000002695 0.000000728 40 1 0.000000215 -0.000001226 -0.000000350 41 1 -0.000000607 0.000003303 0.000000791 42 1 0.000000393 -0.000002658 0.000003378 43 1 0.000000634 -0.000003492 -0.000002092 44 1 -0.000000344 0.000001149 0.000005631 45 1 0.000000475 -0.000002414 -0.000001978 46 1 -0.000000304 0.000001645 -0.000000699 47 1 0.000000197 -0.000001269 -0.000001635 48 1 -0.000000528 0.000002817 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000059 Search for a local minimum. Step number 256 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 256 DE= 2.36D-11 DEPred=-8.18D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.86948042D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005212 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50195 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 0.00000 0.00000 0.00000 0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 -0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 -0.00000 -0.00000 1.91966 A19 1.89994 0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 -0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 -0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 -0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 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-0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.842437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749363 -1.717584 2.571022 2 9 0 -3.569014 -1.119684 1.742126 3 9 0 -7.011759 -1.113228 -1.426477 4 8 0 -0.871379 0.273045 -1.265569 5 7 0 -2.120308 2.042578 0.712799 6 7 0 1.547391 -1.021886 0.237513 7 7 0 -1.811937 2.737039 -0.404627 8 7 0 -3.472973 3.764861 0.721297 9 7 0 8.646038 0.961616 -1.665516 10 6 0 -1.558780 -0.215599 -0.141365 11 6 0 -0.888449 -1.567477 0.262989 12 6 0 -1.430060 0.804256 1.015034 13 6 0 -3.037046 -0.461443 -0.474262 14 6 0 -0.806249 -2.524853 -0.929126 15 6 0 0.476065 -1.387631 0.873738 16 6 0 -3.968785 -0.897409 0.469195 17 6 0 -3.518182 -0.259383 -1.770195 18 6 0 2.649619 -0.972654 1.061985 19 6 0 -5.304881 -1.123474 0.181544 20 6 0 -4.850671 -0.472853 -2.110406 21 6 0 -3.111875 2.667159 1.367497 22 6 0 2.402364 -1.318595 2.368218 23 6 0 -5.723354 -0.901785 -1.122311 24 6 0 3.944629 -0.566129 0.496871 25 6 0 -2.653368 3.757814 -0.355684 26 6 0 5.123516 -0.588470 1.258142 27 6 0 4.012530 -0.142313 -0.838903 28 6 0 6.332655 -0.196576 0.707998 29 6 0 5.216831 0.251304 -1.400569 30 6 0 6.386783 0.227299 -0.628458 31 6 0 7.632052 0.631967 -1.200389 32 1 0 -1.531299 -2.011228 1.029335 33 1 0 -0.370834 1.027297 1.166588 34 1 0 -1.849738 0.411553 1.941037 35 1 0 -0.150375 -2.115455 -1.698764 36 1 0 -1.797047 -2.689003 -1.360416 37 1 0 -0.407167 -3.490137 -0.606783 38 1 0 -1.063171 1.229294 -1.327864 39 1 0 -2.812928 0.067703 -2.525800 40 1 0 -5.990691 -1.460168 0.949728 41 1 0 -5.210871 -0.312626 -3.120331 42 1 0 -3.526529 2.297254 2.294927 43 1 0 3.085491 -1.357032 3.204648 44 1 0 -2.666566 4.519245 -1.123514 45 1 0 5.103893 -0.920187 2.290957 46 1 0 3.102741 -0.125564 -1.428280 47 1 0 7.237916 -0.218727 1.305257 48 1 0 5.258005 0.578685 -2.434059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437672 0.000000 3 F 8.751015 4.678951 0.000000 4 O 4.616150 4.273542 6.296977 0.000000 5 N 5.082010 3.627418 6.201767 2.933430 0.000000 6 N 2.562442 5.333951 8.719878 3.128347 4.803005 7 N 5.937879 4.750809 6.550335 2.774371 1.351300 8 N 7.162877 4.991001 6.397787 4.786304 2.189985 9 N 9.353281 12.851122 15.796479 9.550671 11.078767 10 C 3.865298 2.899302 5.673820 1.405393 2.478765 11 C 2.834074 3.094155 6.368325 2.392552 3.840873 12 C 3.678405 2.967378 6.386947 2.407376 1.449562 13 C 5.018818 2.372477 4.138826 2.419867 2.918843 14 C 3.914415 4.091816 6.383447 2.818807 5.028329 15 C 1.750524 4.145908 7.837971 3.024910 4.305042 16 C 5.229845 1.352618 3.591635 3.738088 3.481341 17 C 6.259748 3.616504 3.612793 2.746579 3.663105 18 C 2.538324 6.257444 9.977697 4.400761 5.653827 19 C 6.535781 2.334237 2.345053 4.868300 4.521905 20 C 7.404425 4.111331 2.355449 4.135805 4.663986 21 C 5.965199 3.832688 6.107922 4.205311 1.342362 22 C 1.712523 6.007405 10.152222 5.143454 5.873028 23 C 7.496819 3.590774 1.340602 4.994238 5.001884 24 C 3.979658 7.636224 11.137371 5.196570 6.605713 25 C 7.079842 5.387875 6.623384 4.018332 2.089938 26 C 4.704441 8.722185 12.439753 6.561257 7.726112 27 C 4.975674 8.068257 11.082548 4.920075 6.692775 28 C 6.079266 9.998230 13.545096 7.484224 8.744508 29 C 6.293515 9.431183 12.304513 6.089745 7.842742 30 C 6.767551 10.322399 13.489061 7.286214 8.801409 31 C 8.192396 11.712837 14.749170 8.511252 10.037861 32 H 2.768473 2.335638 6.072303 3.304540 4.108585 33 H 3.280495 3.894756 7.443636 2.595155 2.073012 34 H 3.418396 2.310879 6.349140 3.355398 2.059617 35 H 4.381655 4.951604 6.939539 2.532280 5.194759 36 H 4.783729 3.902358 5.447996 3.104769 5.175962 37 H 3.818108 4.597140 7.066982 3.848511 5.940294 38 H 5.212550 4.606711 6.393968 0.977280 2.437883 39 H 6.469525 4.494079 4.498143 2.323781 3.855953 40 H 6.937088 2.570670 2.609463 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458155 42 H 5.871831 3.461626 6.134091 4.881022 2.132005 43 H 2.447238 6.817459 11.111311 6.188442 6.698284 44 H 8.013502 6.389353 7.120200 4.612276 3.131186 45 H 4.435788 8.692545 12.674605 7.055250 7.966031 46 H 4.905846 7.453325 10.162608 3.997373 6.046925 47 H 6.778647 10.853216 14.536703 8.521246 9.645769 48 H 7.116990 9.911672 12.426781 6.247249 8.153846 6 7 8 9 10 6 N 0.000000 7 N 5.082022 0.000000 8 N 6.953492 2.254588 0.000000 9 N 7.612266 10.682285 12.665919 0.000000 10 C 3.231400 2.975141 4.500265 10.384950 0.000000 11 C 2.496325 4.452797 5.943370 10.050965 1.562185 12 C 3.578345 2.428357 3.609010 10.427745 1.547233 13 C 4.673091 3.425789 4.413733 11.829566 1.535099 14 C 3.026480 5.382751 7.028215 10.101657 2.553336 15 C 1.298573 4.886928 6.493559 8.872161 2.558258 16 C 5.522443 4.315643 4.695332 12.928525 2.577940 17 C 5.502030 3.708718 4.733298 12.225794 2.548384 18 C 1.377346 5.984835 7.748952 6.865691 4.442049 19 C 6.853254 5.239067 5.248146 14.226292 3.868046 20 C 6.837351 4.737827 5.279661 13.580015 3.844458 21 C 6.049353 2.198897 1.323978 12.261997 3.605421 22 C 2.314934 6.472802 7.941880 7.775207 4.817185 23 C 7.397789 5.390296 5.499153 14.499888 4.333219 24 C 2.453921 6.697885 8.592361 5.395662 5.551371 25 C 6.390915 1.323776 1.353399 11.713709 4.126992 26 C 3.744088 7.869201 9.650872 4.833085 6.837450 27 C 2.830058 6.511811 8.586792 4.834392 5.615285 28 C 4.878651 8.728024 10.575609 3.510943 7.937035 29 C 4.215343 7.521593 9.610416 3.512008 6.907423 30 C 5.072482 8.577173 10.561769 2.592093 7.972790 31 C 6.467294 9.708424 11.697414 1.163263 9.290387 32 H 3.329281 4.968002 6.101490 10.939754 2.143730 33 H 2.956674 2.732895 4.161227 9.451408 2.160266 34 H 4.061678 3.303249 3.920119 11.111756 2.194168 35 H 2.797762 5.289828 7.174571 9.319139 2.831705 36 H 4.064225 5.509600 6.985314 11.066984 2.767776 37 H 3.259663 6.386859 7.987363 10.143942 3.502204 38 H 3.785928 1.919977 4.054048 9.718766 1.934198 39 H 5.275935 3.553408 4.964702 11.525931 2.708999 40 H 7.584328 6.075592 5.804482 15.064475 4.730885 41 H 7.579729 5.313028 5.865518 13.991216 4.713961 42 H 6.402680 3.228132 2.152452 12.870137 4.015219 43 H 3.358863 7.333014 8.684139 7.746891 5.836774 44 H 7.093234 2.103200 2.150051 11.871205 4.960903 45 H 4.108002 8.274671 9.898290 5.633973 7.127682 46 H 2.448953 5.778963 7.937009 5.653883 4.836738 47 H 5.845272 9.672646 11.442601 3.493066 8.914851 48 H 4.844355 7.665583 9.815191 3.495149 7.235737 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531164 3.905363 3.072623 0.000000 15 C 1.505741 2.908203 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821716 4.490063 17 C 3.572176 3.639928 1.397055 3.632400 4.921110 18 C 3.675613 4.450100 5.912660 4.279821 2.220806 19 C 4.439442 4.407390 2.451824 4.840985 5.828228 20 C 4.746621 4.806243 2.442609 4.686521 6.173820 21 C 4.908738 2.534391 3.631229 6.127591 5.436766 22 C 3.914509 4.585311 6.196901 4.756336 2.439030 23 C 5.073313 5.090304 2.798235 5.181658 6.530930 24 C 4.941259 5.570793 7.049669 5.333002 3.584387 25 C 5.644149 3.478340 4.238325 6.573628 6.146578 26 C 6.171913 6.704338 8.343388 6.610282 4.731303 27 C 5.221576 5.827080 7.066210 5.376363 4.121959 28 C 7.363542 7.832987 9.447708 7.685376 5.978773 29 C 6.584059 7.093804 8.336219 6.648820 5.507581 30 C 7.546184 8.008556 9.450221 7.707428 6.308817 31 C 8.920649 9.330577 10.749533 9.013547 7.719387 32 H 1.094283 2.817340 2.632472 2.150599 2.107746 33 H 2.795939 1.093012 3.466615 4.147213 2.575825 34 H 2.767035 1.089875 2.829398 4.236648 3.128186 35 H 2.166450 4.186527 3.545142 1.090927 2.745891 36 H 2.172283 4.240319 2.699053 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718929 38 H 3.222308 2.409239 2.735582 3.783995 3.750279 39 H 3.762283 3.871994 2.130501 3.646570 4.948972 40 H 5.149369 5.092273 3.427713 5.616234 6.467609 41 H 5.630705 5.713423 3.427732 5.394073 7.032031 42 H 5.101410 2.874431 3.939342 6.406805 5.623069 43 H 4.948722 5.464044 7.198744 5.796338 3.499027 44 H 6.490939 4.461331 5.036471 7.288202 6.982573 45 H 6.359230 6.877080 8.609981 6.919080 4.862490 46 H 4.568271 5.232650 6.222535 4.613669 3.713694 47 H 8.303207 8.732956 10.430744 8.661367 6.875694 48 H 7.046912 7.528435 8.586649 6.976528 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645324 6.824350 0.000000 19 C 1.385280 2.783564 8.004498 0.000000 20 C 2.759042 1.391705 8.158935 2.425418 0.000000 21 C 3.774571 4.309854 6.821758 4.537032 4.997890 22 C 6.661473 7.300771 1.373701 8.013815 8.566205 23 C 2.368844 2.386465 8.653487 1.387193 1.386322 24 C 7.920394 7.805589 1.470261 9.271650 9.174089 25 C 4.907326 4.345874 7.246294 5.580870 5.079935 26 C 9.131693 9.162863 2.511223 10.497464 10.528290 27 C 8.122973 7.588981 2.482009 9.424338 8.960040 28 C 10.328014 10.157971 3.780524 11.686254 11.536313 29 C 9.444105 8.757732 3.762024 10.728445 10.118443 30 C 10.474140 9.982422 4.273626 11.797275 11.356353 31 C 11.819726 11.200308 5.702437 13.128425 12.564519 32 H 2.737826 3.854092 4.308105 3.968221 4.821079 33 H 4.139578 4.492888 3.624070 5.471832 5.749616 34 H 2.893106 4.123967 4.788838 4.170149 5.118786 35 H 4.556747 3.846067 4.094837 5.575708 4.996036 36 H 3.357638 3.005541 5.346655 4.139253 3.846872 37 H 4.534876 4.633542 4.297260 5.496376 5.577600 38 H 4.024286 2.904977 4.934041 5.079954 4.225498 39 H 3.352230 1.084116 6.617700 3.867615 2.148756 40 H 2.153071 3.866932 8.654781 1.083423 3.411577 41 H 3.843104 2.165849 8.928310 3.401278 1.084143 42 H 3.706044 4.802258 7.096284 4.396625 5.369713 43 H 7.580025 8.340407 2.220076 8.921438 9.592406 44 H 5.794190 4.896809 7.949791 6.364289 5.537628 45 H 9.253801 9.553523 2.745285 10.622313 10.893368 46 H 7.362244 6.631096 2.669138 8.618321 7.990161 47 H 11.258319 11.187211 4.656185 12.625492 12.564445 48 H 9.784753 8.841070 4.629541 11.014231 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877100 0.000000 23 C 5.075069 8.853520 0.000000 24 C 7.810659 2.539041 9.808379 0.000000 25 C 2.090242 7.664854 5.632441 7.934538 0.000000 26 C 8.856226 3.028204 11.109424 1.403498 9.053979 27 C 7.969848 3.776493 9.769573 1.403040 7.738132 28 C 9.891161 4.411626 12.214528 2.425657 9.875081 29 C 9.103071 4.958787 11.004303 2.426308 8.679138 30 C 10.008059 5.219717 12.172679 2.803570 9.708927 31 C 11.232454 6.624899 13.443413 4.232400 10.783057 32 H 4.949735 4.212606 4.840844 5.688375 6.038142 33 H 3.200440 3.825931 6.132690 4.648736 3.870787 34 H 2.647583 4.610452 5.110172 6.051129 4.137416 35 H 6.406703 4.867423 5.732660 4.897987 6.524119 36 H 6.152947 5.780639 4.320501 6.397105 6.580594 37 H 7.008960 4.632460 5.935249 5.357798 7.592185 38 H 3.678262 5.671216 5.128455 5.624168 3.141222 39 H 4.690874 7.285088 3.373465 7.429862 4.283898 40 H 5.049450 8.513256 2.162546 9.985739 6.330021 41 H 5.781480 9.439147 2.145188 9.847416 5.545501 42 H 1.081154 6.944890 5.170823 8.200620 3.149823 43 H 7.614235 1.080627 9.824743 2.948848 8.471842 44 H 3.135868 8.483314 6.223466 8.496739 1.081442 45 H 9.012251 2.731842 11.352534 2.165178 9.437346 46 H 7.364586 4.040699 8.865443 2.146876 7.025943 47 H 10.744784 5.071702 13.204323 3.408799 10.789304 48 H 9.427006 5.900527 11.158078 3.409678 8.775894 26 27 28 29 30 26 C 0.000000 27 C 2.414735 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809049 6.141433 8.077004 7.520688 8.393765 33 H 5.727737 4.960229 6.829710 6.197941 7.037583 34 H 7.077617 6.511607 8.297094 7.818466 8.629978 35 H 6.236096 4.686409 7.176648 5.873446 7.026271 36 H 7.691767 6.364652 8.751148 7.605360 8.718695 37 H 6.518134 5.549372 7.615865 6.801311 7.744518 38 H 6.947430 5.280448 7.802313 6.356114 7.549502 39 H 8.816797 7.033961 9.704070 8.110295 9.394682 40 H 11.152604 10.246969 12.390317 11.578497 12.591270 41 H 11.227051 9.502897 12.162342 10.583600 11.874617 42 H 9.177451 8.521138 10.292766 9.710250 10.540619 43 H 2.921150 4.322644 4.257228 5.323287 5.301069 44 H 9.614906 8.149936 10.323729 8.968837 10.031401 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794138 0.000000 33 H 8.354942 3.255480 0.000000 34 H 9.991070 2.608155 1.779345 0.000000 35 H 8.268184 3.059467 4.258608 4.745710 0.000000 36 H 9.998118 2.498181 4.714947 4.529439 1.776223 37 H 9.053903 2.475425 4.853183 4.878072 1.774293 38 H 8.716648 4.034416 2.596618 3.460217 3.486849 39 H 10.543847 4.313178 4.529721 4.582423 3.541096 40 H 13.949164 4.494017 6.149578 4.651186 6.446178 41 H 13.019951 5.800365 6.602957 6.118750 5.556948 42 H 11.811196 4.913825 3.583901 2.548084 6.842513 43 H 6.635638 5.145358 4.667429 5.392689 5.923638 44 H 11.008105 6.969266 4.765360 5.189588 7.119086 45 H 4.581514 6.841625 5.918576 7.088650 6.704765 46 H 4.597874 5.574040 4.486441 6.013970 3.823034 47 H 2.675310 8.954793 7.711347 9.131644 8.198082 48 H 2.675982 8.049682 6.696995 8.348018 6.086840 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986563 4.819059 0.000000 39 H 3.160627 4.704099 2.417849 0.000000 40 H 4.943020 6.141599 6.058142 4.950946 0.000000 41 H 4.516488 6.284114 4.774293 2.499650 4.300041 42 H 6.419922 7.186393 4.509245 5.359061 4.690403 43 H 6.815654 5.592477 6.666644 8.346212 9.352667 44 H 7.264367 8.337992 3.665571 4.669481 7.148533 45 H 8.005262 6.735972 7.466513 9.319503 11.188399 46 H 5.530257 4.930990 4.381843 6.019721 9.493503 47 H 9.738512 8.532602 8.828258 10.760041 13.291487 48 H 7.848837 7.210300 6.450134 8.087612 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242877 0.000000 43 H 10.484550 7.609218 0.000000 44 H 5.814443 4.166837 9.292459 0.000000 45 H 11.663856 9.210653 2.258232 10.080976 0.000000 46 H 8.486117 7.979946 4.793832 7.412964 4.297529 47 H 13.212378 11.098778 4.705960 11.244824 2.453101 48 H 10.529139 10.123479 6.345221 8.946751 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739907 0.0624903 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1690671191 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 0.000004 Rot= 1.000000 -0.000002 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2387 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 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 0.000000657 -0.000002913 -0.000001771 2 9 0.000000394 -0.000002071 -0.000000330 3 9 -0.000000299 0.000001378 0.000000236 4 8 -0.000000305 0.000001393 0.000000624 5 7 0.000000059 -0.000000702 0.000002805 6 7 -0.000000114 -0.000000440 -0.000001313 7 7 -0.000000184 0.000000375 0.000003533 8 7 0.000000037 -0.000000991 0.000005083 9 7 -0.000000440 0.000001984 -0.000000585 10 6 -0.000000028 0.000000127 0.000000169 11 6 0.000000191 -0.000000423 -0.000001484 12 6 0.000000229 -0.000001272 0.000001224 13 6 -0.000000047 0.000000407 0.000000363 14 6 -0.000000154 0.000001100 -0.000002487 15 6 0.000000306 -0.000000722 -0.000001814 16 6 0.000000333 -0.000000547 -0.000000281 17 6 -0.000000368 0.000001865 0.000000485 18 6 0.000000392 -0.000001061 -0.000001476 19 6 -0.000000191 -0.000000392 -0.000000238 20 6 -0.000000310 0.000002212 0.000000501 21 6 0.000000124 -0.000001650 0.000003580 22 6 0.000000370 -0.000002554 -0.000001868 23 6 -0.000000195 0.000000998 0.000000458 24 6 0.000000017 -0.000000480 -0.000001433 25 6 -0.000000044 0.000000243 0.000004727 26 6 0.000000200 -0.000001275 -0.000001601 27 6 -0.000000175 0.000000976 -0.000000734 28 6 0.000000181 -0.000000611 -0.000001524 29 6 -0.000000312 0.000001675 -0.000000636 30 6 -0.000000138 0.000000807 -0.000000917 31 6 -0.000000059 0.000001625 -0.000000753 32 1 0.000000258 -0.000001282 -0.000001791 33 1 0.000000219 -0.000001335 0.000001311 34 1 0.000000370 -0.000002201 0.000000907 35 1 -0.000000303 0.000001833 -0.000002201 36 1 -0.000000218 0.000001419 -0.000002534 37 1 -0.000000002 0.000000607 -0.000003708 38 1 -0.000000283 0.000001412 0.000001668 39 1 -0.000000524 0.000002714 0.000000737 40 1 0.000000283 -0.000001236 -0.000000287 41 1 -0.000000615 0.000003297 0.000000812 42 1 0.000000398 -0.000002667 0.000003347 43 1 0.000000688 -0.000003508 -0.000002009 44 1 -0.000000370 0.000001183 0.000005664 45 1 0.000000489 -0.000002454 -0.000001912 46 1 -0.000000298 0.000001645 -0.000000666 47 1 0.000000282 -0.000001295 -0.000001595 48 1 -0.000000499 0.000002804 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000046 Search for a local minimum. Step number 257 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 257 DE= -1.05D-11 DEPred=-1.84D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.33722466D-12. 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=T Rises=F RFO-DIIS coefs: 0.43038 0.56962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R40 2.65223 0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 0.00000 2.70010 A1 1.56276 -0.00000 -0.00000 0.00000 -0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 -0.00000 0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 -0.00000 0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 0.00000 -0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 0.00000 1.79149 A9 1.87345 0.00000 -0.00000 0.00000 -0.00000 1.87345 A10 1.90497 0.00000 -0.00000 0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A14 1.92597 -0.00000 -0.00000 0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 -0.00000 0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 0.00000 0.00000 -0.00000 0.00000 1.87207 A21 1.94727 -0.00000 -0.00000 0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 -0.00000 0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 -0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 -0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 0.00000 0.00000 -0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 0.00000 0.00000 -0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 -0.00000 0.00000 1.89966 A34 1.89645 -0.00000 -0.00000 0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 0.00000 -0.00000 1.89092 A36 1.98158 0.00000 -0.00000 -0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 0.00000 0.00000 0.00000 0.00000 2.05570 A44 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 -0.00000 0.00000 -0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 -0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 -0.00000 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2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A74 2.09961 -0.00000 -0.00000 -0.00000 -0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 -0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 -0.00000 0.00000 2.09104 A79 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A80 2.09225 -0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 -0.00000 -0.00000 0.00000 -0.00000 2.09157 A82 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 0.00000 0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 -0.00000 0.00000 3.14127 D1 0.00666 0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 -0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 0.00000 0.00000 0.00000 -0.72125 D7 1.40175 -0.00000 0.00000 0.00000 0.00000 1.40175 D8 3.11273 0.00000 -0.00000 0.00000 -0.00000 3.11273 D9 -0.00079 0.00000 0.00000 -0.00000 0.00000 -0.00079 D10 -0.98393 -0.00000 -0.00001 0.00000 -0.00001 -0.98393 D11 1.10238 -0.00000 -0.00001 0.00000 -0.00000 1.10237 D12 -3.12190 -0.00000 -0.00001 0.00000 -0.00000 -3.12191 D13 2.12293 -0.00000 -0.00001 0.00000 -0.00001 2.12292 D14 -2.07396 -0.00000 -0.00001 0.00000 -0.00001 -2.07397 D15 -0.01505 -0.00000 -0.00001 0.00000 -0.00001 -0.01506 D16 -0.00425 -0.00000 -0.00000 0.00000 -0.00000 -0.00425 D17 -3.13892 -0.00000 -0.00000 0.00000 -0.00000 -3.13892 D18 -3.11399 -0.00000 0.00000 -0.00000 0.00000 -3.11399 D19 0.03452 0.00000 0.00000 -0.00000 0.00000 0.03452 D20 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D21 -3.11951 0.00000 0.00000 0.00000 0.00000 -3.11951 D22 0.00394 -0.00000 -0.00000 0.00000 -0.00000 0.00394 D23 -3.13452 -0.00000 -0.00000 0.00000 -0.00000 -3.13452 D24 0.00565 -0.00000 -0.00000 0.00000 -0.00000 0.00565 D25 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D26 0.00714 0.00000 0.00000 -0.00000 0.00000 0.00714 D27 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D28 -0.00811 0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13834 -0.00000 0.00000 -0.00000 -0.00000 3.13834 D30 -0.91887 -0.00000 -0.00001 0.00000 -0.00001 -0.91888 D31 1.25048 -0.00000 -0.00001 0.00000 -0.00001 1.25047 D32 -2.98444 -0.00000 -0.00001 0.00000 -0.00001 -2.98444 D33 -2.98908 -0.00000 -0.00001 0.00000 -0.00001 -2.98909 D34 -0.81973 -0.00000 -0.00001 0.00000 -0.00001 -0.81974 D35 1.22854 -0.00000 -0.00001 0.00000 -0.00001 1.22853 D36 1.17731 -0.00000 -0.00001 0.00000 -0.00001 1.17730 D37 -2.93652 -0.00000 -0.00001 0.00000 -0.00001 -2.93653 D38 -0.88825 -0.00000 -0.00001 0.00000 -0.00001 -0.88826 D39 1.15918 0.00000 0.00000 -0.00000 0.00000 1.15919 D40 -0.92542 -0.00000 0.00000 -0.00000 0.00000 -0.92542 D41 -3.02539 -0.00000 0.00000 -0.00000 -0.00000 -3.02539 D42 -3.07328 0.00000 0.00000 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0.00000 -0.00000 -3.11789 D61 1.06249 -0.00000 -0.00000 0.00000 -0.00000 1.06248 D62 -1.02614 -0.00000 -0.00001 0.00000 -0.00000 -1.02615 D63 1.93421 0.00000 -0.00002 0.00001 -0.00001 1.93419 D64 -1.23862 -0.00000 -0.00002 0.00000 -0.00002 -1.23864 D65 -2.16754 -0.00000 -0.00002 0.00001 -0.00001 -2.16755 D66 0.94282 -0.00000 -0.00002 0.00000 -0.00002 0.94280 D67 -0.10382 -0.00000 -0.00002 0.00000 -0.00001 -0.10384 D68 3.00653 -0.00000 -0.00002 0.00000 -0.00002 3.00651 D69 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D71 3.13564 0.00000 0.00000 -0.00000 0.00000 3.13564 D72 -0.00500 0.00000 0.00000 -0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 -0.00000 0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 -0.00000 0.00000 -0.00000 -3.12887 D77 -3.13851 0.00000 -0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 -0.00000 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0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.505149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717541 2.571038 2 9 0 -3.569022 -1.119690 1.742122 3 9 0 -7.011747 -1.113249 -1.426504 4 8 0 -0.871375 0.273059 -1.265555 5 7 0 -2.120328 2.042582 0.712807 6 7 0 1.547396 -1.021880 0.237518 7 7 0 -1.811950 2.737048 -0.404615 8 7 0 -3.473009 3.764852 0.721293 9 7 0 8.646050 0.961572 -1.665540 10 6 0 -1.558781 -0.215590 -0.141355 11 6 0 -0.888445 -1.567466 0.263001 12 6 0 -1.430074 0.804264 1.015045 13 6 0 -3.037043 -0.461442 -0.474261 14 6 0 -0.806242 -2.524843 -0.929112 15 6 0 0.476068 -1.387612 0.873748 16 6 0 -3.968786 -0.897415 0.469189 17 6 0 -3.518172 -0.259382 -1.770197 18 6 0 2.649624 -0.972640 1.061989 19 6 0 -5.304879 -1.123488 0.181529 20 6 0 -4.850658 -0.472860 -2.110417 21 6 0 -3.111909 2.667152 1.367494 22 6 0 2.402368 -1.318559 2.368228 23 6 0 -5.723344 -0.901799 -1.122329 24 6 0 3.944635 -0.566128 0.496869 25 6 0 -2.653391 3.757815 -0.355678 26 6 0 5.123530 -0.588507 1.258127 27 6 0 4.012530 -0.142288 -0.838897 28 6 0 6.332670 -0.196623 0.707978 29 6 0 5.216832 0.251318 -1.400569 30 6 0 6.386791 0.227278 -0.628470 31 6 0 7.632062 0.631933 -1.200407 32 1 0 -1.531293 -2.011218 1.029348 33 1 0 -0.370851 1.027312 1.166607 34 1 0 -1.849756 0.411558 1.941046 35 1 0 -0.150372 -2.115442 -1.698753 36 1 0 -1.797040 -2.689001 -1.360399 37 1 0 -0.407151 -3.490124 -0.606769 38 1 0 -1.063171 1.229307 -1.327849 39 1 0 -2.812916 0.067710 -2.525797 40 1 0 -5.990691 -1.460188 0.949708 41 1 0 -5.210853 -0.312633 -3.120344 42 1 0 -3.526571 2.297241 2.294918 43 1 0 3.085494 -1.356981 3.204659 44 1 0 -2.666586 4.519249 -1.123507 45 1 0 5.103912 -0.920248 2.290934 46 1 0 3.102735 -0.125511 -1.428264 47 1 0 7.237937 -0.218804 1.305226 48 1 0 5.258001 0.578719 -2.434053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081997 3.627419 6.201766 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128346 4.803023 7 N 5.937862 4.750811 6.550339 2.774372 1.351300 8 N 7.162866 4.990998 6.397778 4.786301 2.189984 9 N 9.353280 12.851139 15.796474 9.550676 11.078809 10 C 3.865291 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368325 2.392552 3.840874 12 C 3.678393 2.967379 6.386946 2.407376 1.449562 13 C 5.018817 2.372477 4.138827 2.419867 2.918842 14 C 3.914422 4.091808 6.383438 2.818810 5.028329 15 C 1.750525 4.145915 7.837972 3.024905 4.305045 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400757 5.653842 19 C 6.535788 2.334238 2.345053 4.868300 4.521905 20 C 7.404426 4.111331 2.355449 4.135805 4.663984 21 C 5.965190 3.832684 6.107912 4.205308 1.342362 22 C 1.712523 6.007416 10.152226 5.143444 5.873029 23 C 7.496824 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636238 11.137370 5.196569 6.605738 25 C 7.079827 5.387876 6.623383 4.018331 2.089938 26 C 4.704441 8.722205 12.439756 6.561261 7.726156 27 C 4.975673 8.068265 11.082541 4.920069 6.692786 28 C 6.079266 9.998250 13.545098 7.484230 8.744555 29 C 6.293514 9.431193 12.304506 6.089743 7.842761 30 C 6.767551 10.322414 13.489058 7.286217 8.801445 31 C 8.192395 11.712854 14.749167 8.511256 10.037900 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280477 3.894757 7.443636 2.595155 2.073012 34 H 3.418389 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951596 6.939522 2.532281 5.194758 36 H 4.783734 3.902345 5.447984 3.104779 5.175962 37 H 3.818120 4.597137 7.066978 3.848513 5.940294 38 H 5.212535 4.606712 6.393970 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937097 2.570670 2.609464 5.841141 5.225441 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871826 3.461618 6.134075 4.881019 2.132005 43 H 2.447239 6.817471 11.111317 6.188430 6.698280 44 H 8.013485 6.389354 7.120201 4.612276 3.131186 45 H 4.435787 8.692569 12.674612 7.055257 7.966084 46 H 4.905846 7.453326 10.162596 3.997360 6.046917 47 H 6.778647 10.853240 14.536708 8.521255 9.645826 48 H 7.116989 9.911677 12.426770 6.247245 8.153855 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612266 10.682322 12.665976 0.000000 10 C 3.231406 2.975143 4.500262 10.384961 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427778 1.547233 13 C 4.673094 3.425791 4.413726 11.829572 1.535099 14 C 3.026473 5.382754 7.028211 10.101645 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928533 2.577940 17 C 5.502028 3.708721 4.733289 12.225791 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853257 5.239070 5.248139 14.226297 3.868046 20 C 6.837348 4.737829 5.279650 13.580009 3.844457 21 C 6.049374 2.198897 1.323978 12.262051 3.605418 22 C 2.314934 6.472795 7.941884 7.775207 4.817182 23 C 7.397789 5.390300 5.499144 14.499887 4.333218 24 C 2.453921 6.697904 8.592392 5.395662 5.551378 25 C 6.390930 1.323776 1.353400 11.713755 4.126991 26 C 3.744087 7.869238 9.650928 4.833085 6.837462 27 C 2.830060 6.511815 8.586806 4.834392 5.615286 28 C 4.878650 8.728065 10.575671 3.510943 7.937048 29 C 4.215344 7.521606 9.610440 3.512008 6.907427 30 C 5.072482 8.577203 10.561816 2.592093 7.972799 31 C 6.467294 9.708458 11.697467 1.163263 9.290397 32 H 3.329280 4.968002 6.101487 10.939753 2.143730 33 H 2.956699 2.732892 4.161228 9.451448 2.160266 34 H 4.061698 3.303249 3.920119 11.111791 2.194169 35 H 2.797757 5.289830 7.174566 9.319129 2.831703 36 H 4.064220 5.509606 6.985309 11.066974 2.767778 37 H 3.259648 6.386862 7.987360 10.143916 3.502204 38 H 3.785932 1.919978 4.054046 9.718780 1.934198 39 H 5.275930 3.553409 4.964693 11.525924 2.708999 40 H 7.584332 6.075596 5.804476 15.064482 4.730885 41 H 7.579723 5.313030 5.865506 13.991204 4.713961 42 H 6.402702 3.228132 2.152452 12.870195 4.015214 43 H 3.358863 7.333000 8.684138 7.746889 5.836770 44 H 7.093247 2.103200 2.150051 11.871251 4.960903 45 H 4.107998 8.274717 9.898359 5.633975 7.127696 46 H 2.448956 5.778947 7.936998 5.653883 4.836732 47 H 5.845270 9.672697 11.442677 3.493067 8.914867 48 H 4.844357 7.665586 9.815202 3.495149 7.235738 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572176 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912662 4.279816 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746621 4.806242 2.442609 4.686515 6.173818 21 C 4.908736 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585313 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181650 6.530931 24 C 4.941258 5.570815 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171910 6.704374 8.343396 6.610265 4.731301 27 C 5.221577 5.827092 7.066208 5.376362 4.121959 28 C 7.363540 7.833024 9.447717 7.685359 5.978772 29 C 6.584060 7.093822 8.336218 6.648817 5.507581 30 C 7.546184 8.008586 9.450226 7.707417 6.308817 31 C 8.920648 9.330608 10.749538 9.013535 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871993 2.130501 3.646570 4.948968 40 H 5.149368 5.092273 3.427713 5.616224 6.467613 41 H 5.630705 5.713422 3.427732 5.394068 7.032029 42 H 5.101407 2.874431 3.939331 6.406797 5.623076 43 H 4.948722 5.464042 7.198744 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359225 6.877122 8.609992 6.919057 4.862487 46 H 4.568274 5.232648 6.222527 4.613680 3.713696 47 H 8.303205 8.733000 10.430756 8.661345 6.875693 48 H 7.046914 7.528446 8.586645 6.976531 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774563 4.309844 6.821779 4.537023 4.997879 22 C 6.661480 7.300768 1.373701 8.013823 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805586 1.470261 9.271655 9.174085 25 C 4.907325 4.345870 7.246306 5.580870 5.079932 26 C 9.131706 9.162864 2.511223 10.497474 10.528290 27 C 8.122974 7.588973 2.482009 9.424337 8.960031 28 C 10.328027 10.157972 3.780523 11.686264 11.536312 29 C 9.444107 8.757725 3.762024 10.728445 10.118433 30 C 10.474148 9.982419 4.273626 11.797280 11.356348 31 C 11.819735 11.200305 5.702437 13.128431 12.564514 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624089 5.471833 5.749616 34 H 2.893106 4.123966 4.788858 4.170149 5.118786 35 H 4.556736 3.846055 4.094835 5.575694 4.996022 36 H 3.357626 3.005541 5.346651 4.139240 3.846868 37 H 4.534872 4.633542 4.297250 5.496372 5.577598 38 H 4.024288 2.904979 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706031 4.802245 7.096310 4.396610 5.369698 43 H 7.580031 8.340404 2.220076 8.921446 9.592405 44 H 5.794191 4.896808 7.949800 6.364290 5.537627 45 H 9.253817 9.553527 2.745284 10.622327 10.893371 46 H 7.362239 6.631082 2.669138 8.618315 7.990147 47 H 11.258335 11.187214 4.656184 12.625505 12.564446 48 H 9.784752 8.841059 4.629541 11.014227 10.168360 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075059 8.853523 0.000000 24 C 7.810691 2.539041 9.808379 0.000000 25 C 2.090242 7.664850 5.632440 7.934561 0.000000 26 C 8.856282 3.028205 11.109428 1.403498 9.054025 27 C 7.969865 3.776492 9.769567 1.403040 7.738139 28 C 9.891221 4.411627 12.214532 2.425657 9.875133 29 C 9.103096 4.958785 11.004297 2.426308 8.679155 30 C 10.008105 5.219717 12.172679 2.803570 9.708965 31 C 11.232504 6.624899 13.443412 4.232401 10.783100 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825930 6.132690 4.648765 3.870787 34 H 2.647583 4.610460 5.110172 6.051155 4.137416 35 H 6.406698 4.867426 5.732644 4.897981 6.524117 36 H 6.152939 5.780640 4.320490 6.397098 6.580596 37 H 7.008957 4.632461 5.935245 5.357781 7.592185 38 H 3.678260 5.671204 5.128457 5.624171 3.141221 39 H 4.690865 7.285081 3.373465 7.429856 4.283894 40 H 5.049442 8.513266 2.162546 9.985746 6.330021 41 H 5.781469 9.439144 2.145188 9.847408 5.545498 42 H 1.081154 6.944904 5.170808 8.200657 3.149823 43 H 7.614238 1.080627 9.824747 2.948847 8.471833 44 H 3.135867 8.483307 6.223467 8.496759 1.081442 45 H 9.012319 2.731843 11.352541 2.165178 9.437403 46 H 7.364579 4.040697 8.865433 2.146876 7.025927 47 H 10.744856 5.071702 13.204330 3.408799 10.789368 48 H 9.427020 5.900525 11.158069 3.409678 8.775899 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809046 6.141434 8.077001 7.520688 8.393764 33 H 5.727780 4.960246 6.829755 6.197964 7.037619 34 H 7.077656 6.511622 8.297134 7.818486 8.630010 35 H 6.236082 4.686411 7.176633 5.873445 7.026262 36 H 7.691751 6.364654 8.751132 7.605360 8.718687 37 H 6.518102 5.549367 7.615832 6.801301 7.744495 38 H 6.947444 5.280443 7.802329 6.356114 7.549512 39 H 8.816795 7.033949 9.704067 8.110284 9.394675 40 H 11.152617 10.246970 12.390330 11.578499 12.591277 41 H 11.227047 9.502884 12.162337 10.583586 11.874607 42 H 9.177511 8.521158 10.292831 9.710279 10.540669 43 H 2.921152 4.322641 4.257229 5.323284 5.301068 44 H 9.614950 8.149940 10.323779 8.968851 10.031437 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873122 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410048 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354980 3.255476 0.000000 34 H 9.991104 2.608151 1.779345 0.000000 35 H 8.268175 3.059467 4.258615 4.745711 0.000000 36 H 9.998108 2.498180 4.714951 4.529435 1.776223 37 H 9.053879 2.475426 4.853185 4.878072 1.774293 38 H 8.716661 4.034416 2.596617 3.460217 3.486850 39 H 10.543841 4.313184 4.529720 4.582422 3.541086 40 H 13.949171 4.494020 6.149578 4.651186 6.446164 41 H 13.019940 5.800371 6.602956 6.118750 5.556933 42 H 11.811250 4.913819 3.583905 2.548084 6.842507 43 H 6.635636 5.145360 4.667423 5.392694 5.923643 44 H 11.008147 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841619 5.918626 7.088697 6.704745 46 H 4.597874 5.574043 4.486441 6.013972 3.823048 47 H 2.675311 8.954789 7.711399 9.131691 8.198063 48 H 2.675982 8.049684 6.697011 8.348031 6.086844 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419909 7.186387 4.509242 5.359049 4.690389 43 H 6.815657 5.592482 6.666629 8.346204 9.352679 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005240 6.735931 7.466531 9.319502 11.188416 46 H 5.530269 4.931001 4.381824 6.019704 9.493498 47 H 9.738493 8.532563 8.828278 10.760040 13.291502 48 H 7.848842 7.210298 6.450129 8.087598 11.922250 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609229 0.000000 44 H 5.814442 4.166837 9.292445 0.000000 45 H 11.663855 9.210726 2.258238 10.081030 0.000000 46 H 8.486100 7.979944 4.793829 7.412944 4.297529 47 H 13.212375 11.098856 4.705961 11.244886 2.453101 48 H 10.529122 10.123496 6.345218 8.946753 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687275830 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1275 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2417 767. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 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 0.000000468 -0.000002870 -0.000001999 2 9 0.000000368 -0.000002043 -0.000000476 3 9 -0.000000299 0.000001369 0.000000267 4 8 -0.000000241 0.000001338 0.000000584 5 7 0.000000117 -0.000000984 0.000002906 6 7 -0.000000219 -0.000000289 -0.000001224 7 7 -0.000000126 0.000000421 0.000003349 8 7 0.000000179 -0.000001018 0.000004910 9 7 -0.000000359 0.000002056 -0.000000583 10 6 -0.000000010 0.000000050 0.000000163 11 6 0.000000201 -0.000000345 -0.000001340 12 6 0.000000241 -0.000001290 0.000001268 13 6 -0.000000115 0.000000436 0.000000202 14 6 -0.000000107 0.000001009 -0.000002538 15 6 0.000000362 -0.000000932 -0.000001692 16 6 0.000000202 -0.000000636 -0.000000033 17 6 -0.000000350 0.000001842 0.000000520 18 6 0.000000240 -0.000001105 -0.000001690 19 6 0.000000063 -0.000000374 -0.000000041 20 6 -0.000000373 0.000002204 0.000000519 21 6 0.000000082 -0.000001425 0.000003637 22 6 0.000000520 -0.000002616 -0.000001741 23 6 -0.000000215 0.000001074 0.000000230 24 6 0.000000108 -0.000000461 -0.000001355 25 6 -0.000000309 0.000000391 0.000004940 26 6 0.000000374 -0.000001267 -0.000001540 27 6 -0.000000122 0.000001043 -0.000000979 28 6 0.000000175 -0.000000565 -0.000001577 29 6 -0.000000137 0.000001647 -0.000000561 30 6 -0.000000066 0.000000877 -0.000001007 31 6 -0.000000477 0.000001438 -0.000000624 32 1 0.000000267 -0.000001196 -0.000001844 33 1 0.000000208 -0.000001314 0.000001310 34 1 0.000000372 -0.000002210 0.000000917 35 1 -0.000000301 0.000001839 -0.000002208 36 1 -0.000000199 0.000001434 -0.000002525 37 1 -0.000000036 0.000000646 -0.000003702 38 1 -0.000000315 0.000001429 0.000001682 39 1 -0.000000507 0.000002701 0.000000742 40 1 0.000000224 -0.000001237 -0.000000302 41 1 -0.000000624 0.000003296 0.000000804 42 1 0.000000426 -0.000002673 0.000003357 43 1 0.000000755 -0.000003505 -0.000001951 44 1 -0.000000330 0.000001116 0.000005664 45 1 0.000000470 -0.000002427 -0.000001911 46 1 -0.000000294 0.000001615 -0.000000656 47 1 0.000000239 -0.000001269 -0.000001583 48 1 -0.000000530 0.000002783 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005664 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000046 Search for a local minimum. Step number 258 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 258 DE= 2.00D-11 DEPred=-1.51D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.51176288D-12. 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=T Rises=F RFO-DIIS coefs: 0.40508 0.59492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 -0.00000 0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 -0.00000 0.00000 -0.00000 2.61729 R44 2.05027 0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 -0.00000 -0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R47 2.65149 -0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 -0.00000 0.00000 -0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 -0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 -0.00000 0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 -0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 -0.00000 0.00000 0.00000 1.85471 A18 1.91966 0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 -0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 -0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 -0.00000 0.00000 2.02893 A30 1.92506 0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 -0.00000 0.00000 -0.00000 1.93099 A32 1.92000 0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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0.00000 1.92750 A55 2.14419 -0.00000 -0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 -0.00000 0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 -0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 0.00000 -0.00000 0.00000 2.25387 A60 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 -0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 -0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15788 0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 -0.00000 -0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07194 0.00000 -0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 -0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 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-3.14003 D115 3.14010 -0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D124 -0.00083 0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.014341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571038 2 9 0 -3.569025 -1.119698 1.742116 3 9 0 -7.011742 -1.113248 -1.426518 4 8 0 -0.871374 0.273070 -1.265547 5 7 0 -2.120336 2.042581 0.712820 6 7 0 1.547398 -1.021878 0.237517 7 7 0 -1.811955 2.737055 -0.404596 8 7 0 -3.473024 3.764845 0.721310 9 7 0 8.646055 0.961547 -1.665552 10 6 0 -1.558781 -0.215586 -0.141352 11 6 0 -0.888443 -1.567463 0.262999 12 6 0 -1.430079 0.804263 1.015054 13 6 0 -3.037042 -0.461439 -0.474262 14 6 0 -0.806239 -2.524835 -0.929117 15 6 0 0.476070 -1.387608 0.873747 16 6 0 -3.968787 -0.897418 0.469183 17 6 0 -3.518168 -0.259374 -1.770198 18 6 0 2.649625 -0.972636 1.061988 19 6 0 -5.304878 -1.123492 0.181519 20 6 0 -4.850653 -0.472852 -2.110423 21 6 0 -3.111923 2.667142 1.367507 22 6 0 2.402368 -1.318552 2.368227 23 6 0 -5.723341 -0.901798 -1.122339 24 6 0 3.944637 -0.566127 0.496866 25 6 0 -2.653400 3.757818 -0.355657 26 6 0 5.123526 -0.588471 1.258135 27 6 0 4.012539 -0.142327 -0.838912 28 6 0 6.332667 -0.196594 0.707983 29 6 0 5.216842 0.251272 -1.400586 30 6 0 6.386796 0.227266 -0.628477 31 6 0 7.632067 0.631915 -1.200417 32 1 0 -1.531290 -2.011218 1.029345 33 1 0 -0.370856 1.027313 1.166619 34 1 0 -1.849761 0.411552 1.941052 35 1 0 -0.150371 -2.115430 -1.698757 36 1 0 -1.797037 -2.688994 -1.360404 37 1 0 -0.407146 -3.490117 -0.606777 38 1 0 -1.063171 1.229318 -1.327837 39 1 0 -2.812911 0.067724 -2.525795 40 1 0 -5.990692 -1.460197 0.949695 41 1 0 -5.210846 -0.312620 -3.120350 42 1 0 -3.526587 2.297223 2.294926 43 1 0 3.085495 -1.356976 3.204659 44 1 0 -2.666595 4.519256 -1.123481 45 1 0 5.103903 -0.920177 2.290954 46 1 0 3.102749 -0.125578 -1.428287 47 1 0 7.237929 -0.218747 1.305240 48 1 0 5.258016 0.578641 -2.434080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751024 4.678951 0.000000 4 O 4.616133 4.273542 6.296976 0.000000 5 N 5.081990 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719876 3.128346 4.803029 7 N 5.937854 4.750812 6.550339 2.774374 1.351300 8 N 7.162859 4.990994 6.397771 4.786301 2.189985 9 N 9.353281 12.851147 15.796472 9.550679 11.078829 10 C 3.865287 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678386 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419866 2.918841 14 C 3.914425 4.091806 6.383436 2.818812 5.028329 15 C 1.750525 4.145918 7.837973 3.024902 4.305045 16 C 5.229852 1.352618 3.591635 3.738087 3.481339 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653846 19 C 6.535791 2.334238 2.345053 4.868300 4.521903 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965184 3.832680 6.107906 4.205307 1.342362 22 C 1.712523 6.007420 10.152227 5.143439 5.873026 23 C 7.496826 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636243 11.137370 5.196568 6.605747 25 C 7.079819 5.387874 6.623381 4.018332 2.089938 26 C 4.704442 8.722206 12.439754 6.561253 7.726146 27 C 4.975674 8.068276 11.082543 4.920079 6.692821 28 C 6.079267 9.998253 13.545096 7.484224 8.744552 29 C 6.293515 9.431204 12.304506 6.089753 7.842796 30 C 6.767551 10.322422 13.489057 7.286219 8.801462 31 C 8.192396 11.712861 14.749165 8.511259 10.037919 32 H 2.768476 2.335640 6.072312 3.304541 4.108582 33 H 3.280468 3.894758 7.443636 2.595155 2.073012 34 H 3.418384 2.310881 6.349141 3.355398 2.059616 35 H 4.381666 4.951594 6.939517 2.532281 5.194759 36 H 4.783737 3.902340 5.447981 3.104782 5.175962 37 H 3.818125 4.597136 7.066977 3.848513 5.940294 38 H 5.212528 4.606711 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855950 40 H 6.937100 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755454 5.458152 42 H 5.871821 3.461612 6.134066 4.881017 2.132005 43 H 2.447238 6.817475 11.111319 6.188425 6.698277 44 H 8.013477 6.389353 7.120199 4.612277 3.131186 45 H 4.435788 8.692566 12.674610 7.055244 7.966057 46 H 4.905847 7.453341 10.162599 3.997381 6.046971 47 H 6.778647 10.853241 14.536704 8.521246 9.645812 48 H 7.116990 9.911691 12.426771 6.247261 8.153905 6 7 8 9 10 6 N 0.000000 7 N 5.082041 0.000000 8 N 6.953518 2.254588 0.000000 9 N 7.612265 10.682341 12.666005 0.000000 10 C 3.231408 2.975144 4.500260 10.384966 0.000000 11 C 2.496324 4.452800 5.943367 10.050963 1.562185 12 C 3.578369 2.428357 3.609010 10.427793 1.547233 13 C 4.673095 3.425793 4.413723 11.829574 1.535099 14 C 3.026470 5.382757 7.028209 10.101637 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695321 12.928538 2.577940 17 C 5.502027 3.708722 4.733284 12.225790 2.548383 18 C 1.377346 5.984845 7.748976 6.865691 4.442053 19 C 6.853258 5.239071 5.248133 14.226300 3.868046 20 C 6.837347 4.737830 5.279644 13.580006 3.844457 21 C 6.049381 2.198897 1.323978 12.262077 3.605416 22 C 2.314934 6.472790 7.941883 7.775208 4.817180 23 C 7.397789 5.390301 5.499138 14.499886 4.333218 24 C 2.453921 6.697910 8.592404 5.395663 5.551380 25 C 6.390936 1.323776 1.353400 11.713780 4.126992 26 C 3.744088 7.869224 9.650918 4.833086 6.837458 27 C 2.830058 6.511851 8.586847 4.834392 5.615298 28 C 4.878651 8.728058 10.575668 3.510944 7.937045 29 C 4.215343 7.521642 9.610485 3.512008 6.907438 30 C 5.072482 8.577218 10.561839 2.592093 7.972804 31 C 6.467294 9.708476 11.697493 1.163263 9.290402 32 H 3.329280 4.968003 6.101485 10.939751 2.143730 33 H 2.956707 2.732892 4.161229 9.451466 2.160266 34 H 4.061705 3.303249 3.920118 11.111807 2.194169 35 H 2.797755 5.289832 7.174565 9.319121 2.831702 36 H 4.064218 5.509609 6.985306 11.066966 2.767779 37 H 3.259644 6.386864 7.987358 10.143903 3.502204 38 H 3.785933 1.919980 4.054046 9.718788 1.934198 39 H 5.275928 3.553411 4.964689 11.525920 2.708999 40 H 7.584334 6.075596 5.804470 15.064486 4.730885 41 H 7.579721 5.313031 5.865500 13.991199 4.713961 42 H 6.402710 3.228132 2.152452 12.870223 4.015212 43 H 3.358863 7.332995 8.684138 7.746892 5.836768 44 H 7.093252 2.103200 2.150051 11.871276 4.960904 45 H 4.108001 8.274685 9.898328 5.633974 7.127687 46 H 2.448953 5.779007 7.937061 5.653882 4.836751 47 H 5.845272 9.672678 11.442661 3.493067 8.914861 48 H 4.844355 7.665641 9.815266 3.495148 7.235753 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821706 4.490068 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450119 5.912662 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828233 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436772 22 C 3.914509 4.585311 6.196901 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181648 6.530932 24 C 4.941258 5.570823 7.049674 5.332991 3.584387 25 C 5.644150 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704367 8.343393 6.610272 4.731302 27 C 5.221575 5.827119 7.066215 5.376347 4.121958 28 C 7.363541 7.833022 9.447714 7.685362 5.978773 29 C 6.584058 7.093848 8.336225 6.648802 5.507580 30 C 7.546183 8.008599 9.450228 7.707412 6.308817 31 C 8.920647 9.330622 10.749541 9.013528 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575830 34 H 2.767036 1.089875 2.829398 4.236646 3.128196 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762284 3.871992 2.130501 3.646570 4.948966 40 H 5.149369 5.092273 3.427713 5.616221 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939325 6.406793 5.623078 43 H 4.948722 5.464040 7.198744 5.796343 3.499027 44 H 6.490940 4.461332 5.036471 7.288204 6.982572 45 H 6.359229 6.877102 8.609985 6.919073 4.862490 46 H 4.568270 5.232690 6.222539 4.613653 3.713694 47 H 8.303206 8.732991 10.430751 8.661353 6.875694 48 H 7.046911 7.528482 8.586655 6.976508 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824346 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774558 4.309840 6.821785 4.537017 4.997873 22 C 6.661482 7.300766 1.373701 8.013825 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805585 1.470261 9.271658 9.174083 25 C 4.907324 4.345869 7.246309 5.580868 5.079930 26 C 9.131705 9.162859 2.511223 10.497474 10.528286 27 C 8.122982 7.588976 2.482009 9.424342 8.960032 28 C 10.328027 10.157967 3.780524 11.686264 11.536308 29 C 9.444115 8.757727 3.762024 10.728450 10.118434 30 C 10.474152 9.982418 4.273626 11.797283 11.356346 31 C 11.819739 11.200304 5.702437 13.128433 12.564511 32 H 2.737832 3.854100 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624093 5.471833 5.749615 34 H 2.893107 4.123967 4.788863 4.170150 5.118786 35 H 4.556733 3.846051 4.094835 5.575690 4.996017 36 H 3.357622 3.005542 5.346651 4.139235 3.846867 37 H 4.534871 4.633542 4.297248 5.496371 5.577597 38 H 4.024287 2.904978 4.934037 5.079955 4.225499 39 H 3.352229 1.084116 6.617691 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706024 4.802239 7.096317 4.396602 5.369690 43 H 7.580034 8.340402 2.220076 8.921449 9.592404 44 H 5.794190 4.896807 7.949802 6.364289 5.537627 45 H 9.253813 9.553519 2.745285 10.622324 10.893365 46 H 7.362251 6.631090 2.669138 8.618323 7.990151 47 H 11.258333 11.187207 4.656184 12.625503 12.564440 48 H 9.784762 8.841065 4.629541 11.014234 10.168362 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075053 8.853524 0.000000 24 C 7.810703 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632438 7.934570 0.000000 26 C 8.856274 3.028204 11.109426 1.403498 9.054012 27 C 7.969903 3.776493 9.769570 1.403040 7.738179 28 C 9.891220 4.411627 12.214530 2.425657 9.875126 29 C 9.103136 4.958787 11.004300 2.426308 8.679197 30 C 10.008126 5.219718 12.172678 2.803571 9.708984 31 C 11.232529 6.624900 13.443411 4.232401 10.783123 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200444 3.825927 6.132690 4.648775 3.870787 34 H 2.647582 4.610460 5.110173 6.051164 4.137416 35 H 6.406696 4.867428 5.732640 4.897979 6.524118 36 H 6.152935 5.780641 4.320487 6.397096 6.580597 37 H 7.008954 4.632464 5.935244 5.357776 7.592185 38 H 3.678260 5.671199 5.128456 5.624172 3.141222 39 H 4.690861 7.285077 3.373465 7.429852 4.283893 40 H 5.049436 8.513270 2.162547 9.985749 6.330019 41 H 5.781463 9.439143 2.145188 9.847405 5.545496 42 H 1.081154 6.944906 5.170799 8.200670 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471829 44 H 3.135867 8.483303 6.223465 8.496767 1.081442 45 H 9.012292 2.731843 11.352538 2.165178 9.437369 46 H 7.364637 4.040698 8.865438 2.146876 7.025991 47 H 10.744843 5.071702 13.204326 3.408799 10.789349 48 H 9.427076 5.900527 11.158072 3.409678 8.775963 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809047 6.141431 8.077002 7.520686 8.393763 33 H 5.727772 4.960279 6.829753 6.197996 7.037635 34 H 7.077652 6.511647 8.297134 7.818511 8.630024 35 H 6.236089 4.686394 7.176637 5.873429 7.026256 36 H 7.691758 6.364640 8.751136 7.605346 8.718681 37 H 6.518112 5.549342 7.615837 6.801277 7.744485 38 H 6.947433 5.280464 7.802321 6.356134 7.549518 39 H 8.816788 7.033951 9.704060 8.110285 9.394672 40 H 11.152618 10.246977 12.390331 11.578505 12.591281 41 H 11.227042 9.502883 12.162331 10.583584 11.874603 42 H 9.177506 8.521196 10.292833 9.710319 10.540691 43 H 2.921151 4.322643 4.257229 5.323286 5.301070 44 H 9.614934 8.149980 10.323770 8.968894 10.031455 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.354998 3.255475 0.000000 34 H 9.991119 2.608150 1.779345 0.000000 35 H 8.268168 3.059467 4.258618 4.745711 0.000000 36 H 9.998102 2.498180 4.714951 4.529434 1.776223 37 H 9.053867 2.475427 4.853186 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460216 3.486850 39 H 10.543837 4.313186 4.529719 4.582422 3.541083 40 H 13.949175 4.494022 6.149578 4.651187 6.446160 41 H 13.019935 5.800374 6.602955 6.118750 5.556929 42 H 11.811276 4.913815 3.583907 2.548084 6.842504 43 H 6.635638 5.145360 4.667420 5.392694 5.923645 44 H 11.008170 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841623 5.918601 7.088680 6.704761 46 H 4.597874 5.574039 4.486493 6.014009 3.823017 47 H 2.675311 8.954791 7.711388 9.131684 8.198072 48 H 2.675982 8.049680 6.697055 8.348065 6.086820 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160637 4.704100 2.417848 0.000000 40 H 4.942999 6.141593 6.058143 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359044 4.690380 43 H 6.815657 5.592484 6.666623 8.346200 9.352684 44 H 7.264374 8.337994 3.665573 4.669479 7.148534 45 H 8.005254 6.735956 7.466510 9.319493 11.188415 46 H 5.530245 4.930960 4.381863 6.019711 9.493507 47 H 9.738501 8.532576 8.828265 10.760031 13.291502 48 H 7.848821 7.210262 6.450160 8.087602 11.922257 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609232 0.000000 44 H 5.814441 4.166836 9.292440 0.000000 45 H 11.663849 9.210702 2.258234 10.080994 0.000000 46 H 8.486101 7.979999 4.793832 7.413010 4.297529 47 H 13.212368 11.098847 4.705961 11.244864 2.453101 48 H 10.529121 10.123551 6.345221 8.946820 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305623 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685673035 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3370 2952. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2576 203. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 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 0.000000637 -0.000002855 -0.000001984 2 9 0.000000405 -0.000002043 -0.000000428 3 9 -0.000000247 0.000001370 0.000000282 4 8 -0.000000263 0.000001405 0.000000570 5 7 0.000000039 -0.000000801 0.000002693 6 7 0.000000258 -0.000000200 -0.000001440 7 7 -0.000000129 0.000000331 0.000003574 8 7 -0.000000011 -0.000000835 0.000005030 9 7 -0.000000305 0.000002084 -0.000000576 10 6 -0.000000057 0.000000099 0.000000169 11 6 0.000000020 -0.000000308 -0.000001534 12 6 0.000000129 -0.000001118 0.000001282 13 6 -0.000000089 0.000000408 0.000000217 14 6 -0.000000127 0.000000963 -0.000002532 15 6 0.000000099 -0.000001048 -0.000001391 16 6 0.000000090 -0.000000673 -0.000000127 17 6 -0.000000335 0.000001845 0.000000538 18 6 0.000000237 -0.000001164 -0.000001383 19 6 0.000000105 -0.000000357 -0.000000067 20 6 -0.000000431 0.000002183 0.000000558 21 6 0.000000311 -0.000001741 0.000003756 22 6 0.000000523 -0.000002569 -0.000001894 23 6 -0.000000195 0.000001079 0.000000245 24 6 0.000000116 -0.000000472 -0.000001320 25 6 -0.000000116 0.000000218 0.000004700 26 6 0.000000265 -0.000001300 -0.000001572 27 6 -0.000000157 0.000001016 -0.000000862 28 6 0.000000155 -0.000000654 -0.000001375 29 6 -0.000000303 0.000001675 -0.000000702 30 6 -0.000000103 0.000000853 -0.000000926 31 6 -0.000000336 0.000001474 -0.000000755 32 1 0.000000248 -0.000001203 -0.000001823 33 1 0.000000201 -0.000001320 0.000001314 34 1 0.000000385 -0.000002247 0.000000954 35 1 -0.000000271 0.000001867 -0.000002226 36 1 -0.000000199 0.000001441 -0.000002519 37 1 -0.000000024 0.000000637 -0.000003682 38 1 -0.000000264 0.000001414 0.000001659 39 1 -0.000000524 0.000002691 0.000000739 40 1 0.000000227 -0.000001235 -0.000000320 41 1 -0.000000615 0.000003299 0.000000800 42 1 0.000000388 -0.000002660 0.000003362 43 1 0.000000646 -0.000003489 -0.000002075 44 1 -0.000000348 0.000001165 0.000005634 45 1 0.000000486 -0.000002426 -0.000001972 46 1 -0.000000278 0.000001656 -0.000000668 47 1 0.000000266 -0.000001285 -0.000001602 48 1 -0.000000508 0.000002828 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000029 Search for a local minimum. Step number 259 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 259 DE= -1.55D-11 DEPred=-1.01D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-9.12422540D-13. 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=T Rises=F RFO-DIIS coefs: 0.72933 0.27067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.310793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717555 2.571032 2 9 0 -3.569019 -1.119690 1.742122 3 9 0 -7.011750 -1.113241 -1.426497 4 8 0 -0.871376 0.273057 -1.265558 5 7 0 -2.120323 2.042580 0.712807 6 7 0 1.547395 -1.021882 0.237516 7 7 0 -1.811946 2.737046 -0.404615 8 7 0 -3.472999 3.764854 0.721298 9 7 0 8.646047 0.961583 -1.665534 10 6 0 -1.558780 -0.215592 -0.141358 11 6 0 -0.888446 -1.567469 0.262996 12 6 0 -1.430070 0.804261 1.015043 13 6 0 -3.037044 -0.461442 -0.474262 14 6 0 -0.806244 -2.524845 -0.929118 15 6 0 0.476067 -1.387618 0.873744 16 6 0 -3.968786 -0.897414 0.469190 17 6 0 -3.518175 -0.259381 -1.770197 18 6 0 2.649622 -0.972644 1.061987 19 6 0 -5.304879 -1.123484 0.181532 20 6 0 -4.850662 -0.472856 -2.110415 21 6 0 -3.111899 2.667152 1.367498 22 6 0 2.402366 -1.318571 2.368224 23 6 0 -5.723347 -0.901794 -1.122324 24 6 0 3.944633 -0.566128 0.496869 25 6 0 -2.653384 3.757816 -0.355675 26 6 0 5.123524 -0.588485 1.258135 27 6 0 4.012532 -0.142307 -0.838903 28 6 0 6.332664 -0.196599 0.707987 29 6 0 5.216834 0.251302 -1.400573 30 6 0 6.386789 0.227283 -0.628467 31 6 0 7.632060 0.631942 -1.200403 32 1 0 -1.531294 -2.011221 1.029342 33 1 0 -0.370846 1.027307 1.166603 34 1 0 -1.849751 0.411555 1.941044 35 1 0 -0.150373 -2.115444 -1.698758 36 1 0 -1.797042 -2.689001 -1.360406 37 1 0 -0.407156 -3.490127 -0.606776 38 1 0 -1.063171 1.229305 -1.327851 39 1 0 -2.812919 0.067711 -2.525798 40 1 0 -5.990691 -1.460183 0.949712 41 1 0 -5.210858 -0.312627 -3.120341 42 1 0 -3.526558 2.297242 2.294924 43 1 0 3.085493 -1.356999 3.204655 44 1 0 -2.666580 4.519249 -1.123504 45 1 0 5.103903 -0.920208 2.290948 46 1 0 3.102740 -0.125547 -1.428275 47 1 0 7.237927 -0.218762 1.305241 48 1 0 5.258006 0.578688 -2.434061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751019 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.082000 3.627418 6.201766 2.933430 0.000000 6 N 2.562442 5.333957 8.719877 3.128346 4.803018 7 N 5.937867 4.750810 6.550337 2.774372 1.351300 8 N 7.162868 4.990999 6.397781 4.786302 2.189984 9 N 9.353281 12.851134 15.796475 9.550674 11.078798 10 C 3.865293 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678396 2.967378 6.386946 2.407376 1.449562 13 C 5.018817 2.372476 4.138827 2.419867 2.918842 14 C 3.914421 4.091810 6.383441 2.818809 5.028329 15 C 1.750525 4.145912 7.837972 3.024906 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259747 3.616503 3.612793 2.746579 3.663103 18 C 2.538324 6.257452 9.977697 4.400758 5.653838 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663985 21 C 5.965192 3.832685 6.107915 4.205309 1.342362 22 C 1.712523 6.007412 10.152225 5.143446 5.873028 23 C 7.496822 3.590774 1.340602 4.994238 5.001883 24 C 3.979658 7.636233 11.137370 5.196569 6.605731 25 C 7.079831 5.387875 6.623383 4.018331 2.089938 26 C 4.704441 8.722197 12.439755 6.561258 7.726137 27 C 4.975674 8.068264 11.082544 4.920073 6.692790 28 C 6.079266 9.998243 13.545097 7.484227 8.744537 29 C 6.293515 9.431191 12.304509 6.089746 7.842762 30 C 6.767551 10.322410 13.489059 7.286216 8.801436 31 C 8.192396 11.712849 14.749168 8.511255 10.037890 32 H 2.768475 2.335638 6.072307 3.304540 4.108584 33 H 3.280482 3.894756 7.443636 2.595155 2.073012 34 H 3.418391 2.310879 6.349140 3.355398 2.059616 35 H 4.381661 4.951598 6.939527 2.532280 5.194758 36 H 4.783733 3.902348 5.447988 3.104776 5.175962 37 H 3.818117 4.597138 7.066980 3.848512 5.940294 38 H 5.212539 4.606711 6.393970 0.977280 2.437883 39 H 6.469522 4.494079 4.498143 2.323782 3.855951 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458153 42 H 5.871827 3.461620 6.134079 4.881020 2.132005 43 H 2.447239 6.817467 11.111315 6.188433 6.698281 44 H 8.013489 6.389354 7.120200 4.612276 3.131186 45 H 4.435788 8.692559 12.674609 7.055251 7.966058 46 H 4.905846 7.453329 10.162601 3.997369 6.046933 47 H 6.778647 10.853231 14.536705 8.521249 9.645801 48 H 7.116989 9.911678 12.426774 6.247250 8.153863 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953506 2.254588 0.000000 9 N 7.612266 10.682312 12.665961 0.000000 10 C 3.231404 2.975142 4.500263 10.384958 0.000000 11 C 2.496324 4.452798 5.943368 10.050964 1.562185 12 C 3.578358 2.428357 3.609010 10.427769 1.547233 13 C 4.673093 3.425790 4.413728 11.829570 1.535099 14 C 3.026475 5.382753 7.028212 10.101648 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522446 4.315645 4.695328 12.928531 2.577940 17 C 5.502028 3.708720 4.733292 12.225792 2.548384 18 C 1.377346 5.984841 7.748964 6.865691 4.442051 19 C 6.853256 5.239069 5.248141 14.226296 3.868046 20 C 6.837349 4.737828 5.279653 13.580010 3.844457 21 C 6.049368 2.198897 1.323978 12.262036 3.605419 22 C 2.314934 6.472796 7.941882 7.775207 4.817183 23 C 7.397789 5.390299 5.499147 14.499887 4.333218 24 C 2.453921 6.697898 8.592383 5.395662 5.551376 25 C 6.390926 1.323776 1.353400 11.713743 4.126992 26 C 3.744088 7.869221 9.650904 4.833085 6.837457 27 C 2.830059 6.511822 8.586810 4.834392 5.615289 28 C 4.878651 8.728048 10.575647 3.510943 7.937042 29 C 4.215343 7.521609 9.610441 3.512008 6.907428 30 C 5.072482 8.577195 10.561804 2.592093 7.972797 31 C 6.467294 9.708449 11.697452 1.163263 9.290394 32 H 3.329280 4.968002 6.101488 10.939753 2.143730 33 H 2.956692 2.732893 4.161227 9.451437 2.160266 34 H 4.061692 3.303249 3.920119 11.111782 2.194169 35 H 2.797759 5.289829 7.174568 9.319131 2.831703 36 H 4.064222 5.509604 6.985311 11.066976 2.767778 37 H 3.259652 6.386861 7.987361 10.143922 3.502204 38 H 3.785931 1.919978 4.054047 9.718776 1.934198 39 H 5.275932 3.553409 4.964696 11.525926 2.708999 40 H 7.584331 6.075594 5.804477 15.064480 4.730885 41 H 7.579725 5.313029 5.865510 13.991208 4.713961 42 H 6.402696 3.228132 2.152452 12.870180 4.015216 43 H 3.358863 7.333004 8.684138 7.746891 5.836771 44 H 7.093243 2.103200 2.150051 11.871239 4.960903 45 H 4.108000 8.274692 9.898326 5.633974 7.127689 46 H 2.448954 5.778967 7.937017 5.653882 4.836739 47 H 5.845271 9.672673 11.442645 3.493067 8.914860 48 H 4.844356 7.665597 9.815212 3.495149 7.235741 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072620 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821710 4.490065 17 C 3.572176 3.639928 1.397055 3.632397 4.921109 18 C 3.675613 4.450111 5.912661 4.279818 2.220806 19 C 4.439441 4.407390 2.451824 4.840978 5.828230 20 C 4.746621 4.806242 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631224 6.127587 5.436769 22 C 3.914509 4.585312 6.196901 4.756338 2.439030 23 C 5.073313 5.090303 2.798235 5.181653 6.530930 24 C 4.941259 5.570809 7.049672 5.332996 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146578 26 C 6.171912 6.704359 8.343392 6.610273 4.731302 27 C 5.221576 5.827094 7.066211 5.376359 4.121959 28 C 7.363541 7.833010 9.447713 7.685366 5.978773 29 C 6.584059 7.093821 8.336220 6.648815 5.507581 30 C 7.546184 8.008578 9.450225 7.707420 6.308817 31 C 8.920648 9.330600 10.749536 9.013538 7.719387 32 H 1.094283 2.817338 2.632475 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147216 2.575828 34 H 2.767036 1.089875 2.829397 4.236647 3.128191 35 H 2.166450 4.186528 3.545135 1.090927 2.745892 36 H 2.172283 4.240319 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750275 39 H 3.762284 3.871993 2.130501 3.646570 4.948969 40 H 5.149368 5.092272 3.427713 5.616226 6.467612 41 H 5.630705 5.713422 3.427732 5.394069 7.032030 42 H 5.101408 2.874430 3.939334 6.406799 5.623074 43 H 4.948722 5.464042 7.198744 5.796341 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359228 6.877102 8.609986 6.919070 4.862489 46 H 4.568272 5.232659 6.222533 4.613670 3.713695 47 H 8.303206 8.732982 10.430750 8.661355 6.875694 48 H 7.046913 7.528450 8.586648 6.976524 6.137986 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645329 6.824349 0.000000 19 C 1.385280 2.783565 8.004502 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774565 4.309847 6.821773 4.537026 4.997882 22 C 6.661478 7.300768 1.373701 8.013820 8.566205 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805587 1.470261 9.271654 9.174086 25 C 4.907325 4.345871 7.246302 5.580870 5.079933 26 C 9.131701 9.162863 2.511223 10.497470 10.528289 27 C 8.122975 7.588977 2.482009 9.424338 8.960035 28 C 10.328022 10.157970 3.780524 11.686260 11.536312 29 C 9.444108 8.757728 3.762024 10.728446 10.118437 30 C 10.474145 9.982420 4.273626 11.797278 11.356349 31 C 11.819733 11.200306 5.702437 13.128429 12.564515 32 H 2.737828 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624083 5.471832 5.749616 34 H 2.893106 4.123966 4.788852 4.170149 5.118786 35 H 4.556739 3.846058 4.094836 5.575698 4.996026 36 H 3.357629 3.005541 5.346652 4.139243 3.846870 37 H 4.534873 4.633542 4.297253 5.496374 5.577598 38 H 4.024287 2.904979 4.934039 5.079955 4.225500 39 H 3.352229 1.084116 6.617696 3.867615 2.148756 40 H 2.153070 3.866932 8.654786 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706035 4.802249 7.096302 4.396614 5.369702 43 H 7.580029 8.340405 2.220076 8.921443 9.592405 44 H 5.794191 4.896808 7.949797 6.364290 5.537627 45 H 9.253810 9.553524 2.745284 10.622321 10.893369 46 H 7.362244 6.631089 2.669138 8.618319 7.990153 47 H 11.258329 11.187211 4.656184 12.625499 12.564444 48 H 9.784755 8.841065 4.629541 11.014230 10.168365 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075062 8.853522 0.000000 24 C 7.810682 2.539041 9.808379 0.000000 25 C 2.090242 7.664851 5.632440 7.934555 0.000000 26 C 8.856259 3.028204 11.109426 1.403498 9.054005 27 C 7.969868 3.776493 9.769570 1.403040 7.738146 28 C 9.891198 4.411627 12.214530 2.425657 9.875112 29 C 9.103096 4.958786 11.004300 2.426308 8.679158 30 C 10.008093 5.219717 12.172679 2.803570 9.708955 31 C 11.232491 6.624899 13.443412 4.232400 10.783089 32 H 4.949732 4.212607 4.840848 5.688375 6.038141 33 H 3.200441 3.825930 6.132690 4.648757 3.870787 34 H 2.647583 4.610457 5.110172 6.051148 4.137416 35 H 6.406699 4.867426 5.732649 4.897983 6.524118 36 H 6.152941 5.780640 4.320493 6.397101 6.580596 37 H 7.008958 4.632462 5.935246 5.357786 7.592185 38 H 3.678261 5.671207 5.128457 5.624170 3.141221 39 H 4.690868 7.285083 3.373465 7.429858 4.283895 40 H 5.049444 8.513263 2.162546 9.985743 6.330021 41 H 5.781472 9.439145 2.145188 9.847411 5.545499 42 H 1.081154 6.944899 5.170812 8.200646 3.149823 43 H 7.614237 1.080627 9.824746 2.948848 8.471835 44 H 3.135867 8.483309 6.223466 8.496753 1.081442 45 H 9.012287 2.731843 11.352537 2.165178 9.437374 46 H 7.364595 4.040698 8.865438 2.146876 7.025948 47 H 10.744826 5.071702 13.204326 3.408799 10.789339 48 H 9.427028 5.900526 11.158073 3.409678 8.775912 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789055 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719021 2.452928 2.453216 1.428831 32 H 6.809047 6.141433 8.077002 7.520687 8.393764 33 H 5.727762 4.960247 6.829738 6.197963 7.037610 34 H 7.077641 6.511622 8.297119 7.818485 8.630002 35 H 6.236089 4.686407 7.176640 5.873442 7.026264 36 H 7.691759 6.364650 8.751139 7.605357 8.718689 37 H 6.518116 5.549363 7.615845 6.801299 7.744501 38 H 6.947436 5.280450 7.802320 6.356118 7.549509 39 H 8.816794 7.033954 9.704067 8.110288 9.394677 40 H 11.152612 10.246971 12.390325 11.578499 12.591275 41 H 11.227047 9.502889 12.162338 10.583591 11.874610 42 H 9.177487 8.521159 10.292807 9.710277 10.540655 43 H 2.921151 4.322643 4.257229 5.323286 5.301069 44 H 9.614930 8.149948 10.323758 8.968855 10.031427 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354970 3.255477 0.000000 34 H 9.991095 2.608152 1.779345 0.000000 35 H 8.268177 3.059467 4.258613 4.745710 0.000000 36 H 9.998111 2.498180 4.714950 4.529436 1.776223 37 H 9.053885 2.475426 4.853185 4.878072 1.774293 38 H 8.716657 4.034416 2.596617 3.460217 3.486849 39 H 10.543842 4.313182 4.529721 4.582422 3.541089 40 H 13.949169 4.494019 6.149577 4.651186 6.446167 41 H 13.019943 5.800369 6.602956 6.118750 5.556937 42 H 11.811236 4.913821 3.583904 2.548084 6.842508 43 H 6.635637 5.145359 4.667424 5.392692 5.923642 44 H 11.008136 6.969266 4.765359 5.189588 7.119085 45 H 4.581514 6.841623 5.918601 7.088676 6.704757 46 H 4.597874 5.574041 4.486454 6.013980 3.823036 47 H 2.675310 8.954791 7.711377 9.131672 8.198073 48 H 2.675982 8.049682 6.697015 8.348034 6.086837 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986571 4.819060 0.000000 39 H 3.160633 4.704100 2.417850 0.000000 40 H 4.943008 6.141596 6.058143 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419913 7.186388 4.509243 5.359053 4.690393 43 H 6.815656 5.592481 6.666633 8.346206 9.352675 44 H 7.264371 8.337992 3.665572 4.669479 7.148535 45 H 8.005252 6.735952 7.466519 9.319501 11.188409 46 H 5.530259 4.930987 4.381840 6.019712 9.493502 47 H 9.738502 8.532581 8.828267 10.760039 13.291496 48 H 7.848836 7.210290 6.450137 8.087604 11.922252 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814442 4.166837 9.292449 0.000000 45 H 11.663854 9.210693 2.258235 10.081001 0.000000 46 H 8.486107 7.979957 4.793831 7.412967 4.297529 47 H 13.212375 11.098824 4.705961 11.244857 2.453101 48 H 10.529128 10.123502 6.345220 8.946768 4.959450 46 47 48 46 H 0.000000 47 H 4.957880 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624902 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1688352567 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 2794 2612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 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 0.000000530 -0.000002852 -0.000001926 2 9 0.000000364 -0.000002061 -0.000000410 3 9 -0.000000263 0.000001371 0.000000267 4 8 -0.000000270 0.000001335 0.000000596 5 7 0.000000122 -0.000000889 0.000002843 6 7 -0.000000008 -0.000000299 -0.000001285 7 7 -0.000000144 0.000000388 0.000003478 8 7 0.000000076 -0.000000967 0.000004937 9 7 -0.000000422 0.000002023 -0.000000566 10 6 -0.000000012 0.000000096 0.000000156 11 6 0.000000147 -0.000000373 -0.000001426 12 6 0.000000224 -0.000001215 0.000001257 13 6 -0.000000077 0.000000427 0.000000210 14 6 -0.000000121 0.000001002 -0.000002530 15 6 0.000000274 -0.000000926 -0.000001632 16 6 0.000000148 -0.000000627 -0.000000118 17 6 -0.000000347 0.000001850 0.000000517 18 6 0.000000276 -0.000001097 -0.000001583 19 6 0.000000039 -0.000000373 -0.000000096 20 6 -0.000000400 0.000002192 0.000000544 21 6 0.000000141 -0.000001572 0.000003628 22 6 0.000000502 -0.000002586 -0.000001841 23 6 -0.000000191 0.000001055 0.000000279 24 6 0.000000100 -0.000000466 -0.000001336 25 6 -0.000000211 0.000000361 0.000004858 26 6 0.000000234 -0.000001276 -0.000001595 27 6 -0.000000192 0.000000991 -0.000000828 28 6 0.000000130 -0.000000664 -0.000001310 29 6 -0.000000383 0.000001653 -0.000000707 30 6 -0.000000204 0.000000809 -0.000000915 31 6 0.000000000 0.000001603 -0.000000825 32 1 0.000000273 -0.000001213 -0.000001825 33 1 0.000000217 -0.000001331 0.000001315 34 1 0.000000375 -0.000002218 0.000000929 35 1 -0.000000289 0.000001851 -0.000002216 36 1 -0.000000202 0.000001434 -0.000002523 37 1 -0.000000027 0.000000639 -0.000003698 38 1 -0.000000317 0.000001419 0.000001682 39 1 -0.000000505 0.000002716 0.000000741 40 1 0.000000242 -0.000001240 -0.000000309 41 1 -0.000000620 0.000003300 0.000000808 42 1 0.000000403 -0.000002671 0.000003353 43 1 0.000000700 -0.000003498 -0.000002007 44 1 -0.000000339 0.000001145 0.000005660 45 1 0.000000493 -0.000002419 -0.000001945 46 1 -0.000000274 0.000001633 -0.000000666 47 1 0.000000296 -0.000001270 -0.000001599 48 1 -0.000000487 0.000002808 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005660 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000030 Search for a local minimum. Step number 260 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 260 DE= -5.91D-12 DEPred=-3.31D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.65068162D-12. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630630D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005385 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73927 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 -0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 -0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 0.00000 0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 -0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 -0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 0.00000 0.00000 0.00000 0.00000 2.14868 A28 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 0.00000 0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 0.00000 0.00000 0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 -0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 A40 2.04166 -0.00000 0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 -0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 -0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 -0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 0.00000 0.00000 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D47 1.13125 0.00000 0.00000 0.00000 0.00000 1.13126 D48 -3.09629 -0.00000 0.00000 -0.00000 -0.00000 -3.09630 D49 0.05106 -0.00000 0.00000 -0.00000 -0.00000 0.05106 D50 1.12689 -0.00000 0.00000 -0.00000 -0.00000 1.12689 D51 -2.00893 -0.00000 0.00000 -0.00000 -0.00000 -2.00894 D52 -0.98570 0.00000 0.00000 -0.00000 -0.00000 -0.98570 D53 2.16166 0.00000 0.00000 -0.00000 -0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00000 -0.00000 -0.97566 D56 -3.06428 -0.00000 0.00000 -0.00000 -0.00000 -3.06429 D57 -1.07144 0.00000 0.00000 -0.00000 -0.00000 -1.07144 D58 3.10893 0.00000 0.00000 -0.00000 -0.00000 3.10893 D59 1.02030 0.00000 0.00000 -0.00000 -0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06248 -0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 -0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93420 -0.00000 0.00000 -0.00002 -0.00002 1.93418 D64 -1.23863 -0.00000 0.00000 -0.00002 -0.00002 -1.23865 D65 -2.16755 -0.00000 0.00000 -0.00002 -0.00002 -2.16757 D66 0.94280 -0.00000 0.00000 -0.00002 -0.00002 0.94279 D67 -0.10384 -0.00000 0.00000 -0.00002 -0.00002 -0.10385 D68 3.00652 -0.00000 0.00000 -0.00002 -0.00002 3.00650 D69 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D70 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D71 3.13564 -0.00000 0.00000 0.00000 0.00000 3.13564 D72 -0.00500 0.00000 0.00000 0.00000 0.00000 -0.00500 D73 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D74 0.00734 -0.00000 0.00000 -0.00000 -0.00000 0.00734 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13852 D78 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13940 D81 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D82 -3.14108 -0.00000 0.00000 -0.00000 -0.00000 -3.14108 D83 3.13218 0.00000 0.00000 -0.00000 -0.00000 3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 -0.00000 0.00000 -0.00001 -0.00001 -3.13688 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13934 D88 0.00132 0.00000 0.00000 -0.00000 -0.00000 0.00131 D89 -3.05955 -0.00000 0.00000 -0.00007 -0.00007 -3.05961 D90 0.08260 -0.00000 0.00000 -0.00007 -0.00007 0.08254 D91 0.08558 -0.00000 0.00000 -0.00007 -0.00007 0.08551 D92 -3.05545 -0.00000 0.00000 -0.00007 -0.00007 -3.05552 D93 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00001 -0.00001 -3.13732 D102 0.01056 -0.00000 0.00000 -0.00001 -0.00001 0.01055 D103 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00372 D104 -3.13158 -0.00000 0.00000 -0.00001 -0.00001 -3.13159 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00296 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00001 0.00001 3.13348 D112 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.396350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717527 2.571033 2 9 0 -3.569028 -1.119714 1.742107 3 9 0 -7.011738 -1.113245 -1.426535 4 8 0 -0.871373 0.273087 -1.265538 5 7 0 -2.120345 2.042578 0.712842 6 7 0 1.547401 -1.021875 0.237512 7 7 0 -1.811963 2.737064 -0.404567 8 7 0 -3.473043 3.764835 0.721340 9 7 0 8.646066 0.961513 -1.665566 10 6 0 -1.558782 -0.215580 -0.141348 11 6 0 -0.888441 -1.567458 0.262993 12 6 0 -1.430085 0.804260 1.015066 13 6 0 -3.037042 -0.461434 -0.474264 14 6 0 -0.806235 -2.524822 -0.929130 15 6 0 0.476072 -1.387605 0.873741 16 6 0 -3.968787 -0.897424 0.469175 17 6 0 -3.518166 -0.259358 -1.770200 18 6 0 2.649627 -0.972631 1.061985 19 6 0 -5.304877 -1.123499 0.181506 20 6 0 -4.850649 -0.472837 -2.110429 21 6 0 -3.111939 2.667128 1.367528 22 6 0 2.402368 -1.318546 2.368224 23 6 0 -5.723338 -0.901794 -1.122350 24 6 0 3.944641 -0.566127 0.496863 25 6 0 -2.653414 3.757823 -0.355622 26 6 0 5.123517 -0.588404 1.258152 27 6 0 4.012556 -0.142400 -0.838938 28 6 0 6.332660 -0.196536 0.707998 29 6 0 5.216861 0.251190 -1.400615 30 6 0 6.386803 0.227248 -0.628486 31 6 0 7.632076 0.631888 -1.200428 32 1 0 -1.531286 -2.011219 1.029336 33 1 0 -0.370863 1.027312 1.166635 34 1 0 -1.849768 0.411540 1.941060 35 1 0 -0.150368 -2.115411 -1.698767 36 1 0 -1.797033 -2.688980 -1.360417 37 1 0 -0.407140 -3.490105 -0.606797 38 1 0 -1.063174 1.229335 -1.327821 39 1 0 -2.812907 0.067748 -2.525792 40 1 0 -5.990692 -1.460212 0.949677 41 1 0 -5.210840 -0.312598 -3.120355 42 1 0 -3.526606 2.297199 2.294943 43 1 0 3.085495 -1.356975 3.204655 44 1 0 -2.666609 4.519268 -1.123439 45 1 0 5.103884 -0.920046 2.290991 46 1 0 3.102775 -0.125700 -1.428328 47 1 0 7.237913 -0.218637 1.305271 48 1 0 5.258045 0.578501 -2.434126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437682 0.000000 3 F 8.751025 4.678951 0.000000 4 O 4.616126 4.273542 6.296976 0.000000 5 N 5.081979 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333968 8.719877 3.128347 4.803037 7 N 5.937843 4.750813 6.550340 2.774376 1.351300 8 N 7.162848 4.990991 6.397764 4.786300 2.189985 9 N 9.353283 12.851157 15.796473 9.550686 11.078859 10 C 3.865282 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094156 6.368326 2.392552 3.840873 12 C 3.678376 2.967380 6.386947 2.407376 1.449562 13 C 5.018813 2.372477 4.138827 2.419867 2.918840 14 C 3.914430 4.091804 6.383433 2.818813 5.028329 15 C 1.750525 4.145920 7.837974 3.024900 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481339 17 C 6.259743 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257465 9.977699 4.400752 5.653850 19 C 6.535791 2.334237 2.345053 4.868300 4.521903 20 C 7.404425 4.111331 2.355449 4.135805 4.663982 21 C 5.965173 3.832676 6.107900 4.205306 1.342362 22 C 1.712523 6.007423 10.152228 5.143433 5.873022 23 C 7.496826 3.590774 1.340602 4.994238 5.001881 24 C 3.979659 7.636249 11.137370 5.196569 6.605758 25 C 7.079808 5.387874 6.623379 4.018333 2.089938 26 C 4.704442 8.722204 12.439751 6.561241 7.726123 27 C 4.975675 8.068293 11.082548 4.920100 6.692879 28 C 6.079267 9.998253 13.545093 7.484216 8.744539 29 C 6.293516 9.431221 12.304511 6.089772 7.842854 30 C 6.767553 10.322431 13.489058 7.286224 8.801485 31 C 8.192398 11.712872 14.749166 8.511265 10.037947 32 H 2.768476 2.335640 6.072315 3.304541 4.108580 33 H 3.280456 3.894759 7.443636 2.595155 2.073012 34 H 3.418375 2.310882 6.349141 3.355398 2.059616 35 H 4.381670 4.951592 6.939513 2.532283 5.194760 36 H 4.783740 3.902335 5.447977 3.104785 5.175961 37 H 3.818133 4.597133 7.066975 3.848515 5.940294 38 H 5.212519 4.606711 6.393968 0.977280 2.437884 39 H 6.469514 4.494079 4.498143 2.323781 3.855949 40 H 6.937102 2.570669 2.609464 5.841141 5.225439 41 H 8.360011 5.195241 2.598711 4.755454 5.458151 42 H 5.871812 3.461606 6.134058 4.881015 2.132005 43 H 2.447238 6.817478 11.111320 6.188419 6.698273 44 H 8.013465 6.389353 7.120198 4.612279 3.131186 45 H 4.435789 8.692556 12.674605 7.055222 7.966002 46 H 4.905848 7.453367 10.162609 3.997422 6.047067 47 H 6.778648 10.853236 14.536699 8.521230 9.645779 48 H 7.116991 9.911714 12.426779 6.247291 8.153991 6 7 8 9 10 6 N 0.000000 7 N 5.082048 0.000000 8 N 6.953527 2.254588 0.000000 9 N 7.612265 10.682372 12.666047 0.000000 10 C 3.231411 2.975146 4.500259 10.384975 0.000000 11 C 2.496324 4.452801 5.943365 10.050962 1.562185 12 C 3.578377 2.428357 3.609010 10.427815 1.547233 13 C 4.673097 3.425794 4.413719 11.829580 1.535099 14 C 3.026467 5.382759 7.028207 10.101626 2.553336 15 C 1.298573 4.886928 6.493564 8.872160 2.558257 16 C 5.522453 4.315648 4.695317 12.928545 2.577940 17 C 5.502027 3.708723 4.733279 12.225792 2.548383 18 C 1.377346 5.984847 7.748982 6.865692 4.442054 19 C 6.853260 5.239072 5.248128 14.226305 3.868046 20 C 6.837347 4.737831 5.279638 13.580006 3.844457 21 C 6.049390 2.198897 1.323978 12.262115 3.605414 22 C 2.314933 6.472784 7.941879 7.775210 4.817178 23 C 7.397789 5.390302 5.499131 14.499888 4.333218 24 C 2.453921 6.697920 8.592418 5.395663 5.551383 25 C 6.390944 1.323776 1.353399 11.713818 4.126992 26 C 3.744090 7.869197 9.650891 4.833086 6.837450 27 C 2.830056 6.511913 8.586917 4.834392 5.615318 28 C 4.878652 8.728041 10.575654 3.510944 7.937040 29 C 4.215340 7.521705 9.610558 3.512008 6.907457 30 C 5.072482 8.577242 10.561871 2.592093 7.972811 31 C 6.467293 9.708504 11.697531 1.163263 9.290411 32 H 3.329280 4.968003 6.101482 10.939750 2.143730 33 H 2.956716 2.732891 4.161230 9.451492 2.160266 34 H 4.061712 3.303249 3.920118 11.111829 2.194169 35 H 2.797752 5.289836 7.174564 9.319110 2.831703 36 H 4.064216 5.509612 6.985302 11.066956 2.767779 37 H 3.259639 6.386866 7.987356 10.143886 3.502204 38 H 3.785936 1.919982 4.054046 9.718803 1.934198 39 H 5.275927 3.553412 4.964685 11.525921 2.708999 40 H 7.584336 6.075597 5.804464 15.064492 4.730885 41 H 7.579721 5.313032 5.865493 13.991197 4.713961 42 H 6.402719 3.228132 2.152452 12.870261 4.015209 43 H 3.358863 7.332989 8.684136 7.746896 5.836765 44 H 7.093260 2.103200 2.150050 11.871315 4.960904 45 H 4.108006 8.274625 9.898262 5.633974 7.127669 46 H 2.448948 5.779114 7.937173 5.653882 4.836787 47 H 5.845274 9.672640 11.442622 3.493068 8.914850 48 H 4.844351 7.665737 9.815376 3.495148 7.235781 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526524 2.530296 0.000000 14 C 1.531163 3.905365 3.072616 0.000000 15 C 1.505741 2.908209 3.875162 2.487553 0.000000 16 C 3.159112 3.104631 1.395821 3.821703 4.490069 17 C 3.572177 3.639927 1.397055 3.632395 4.921107 18 C 3.675613 4.450123 5.912663 4.279815 2.220806 19 C 4.439442 4.407391 2.451824 4.840971 5.828234 20 C 4.746622 4.806241 2.442609 4.686512 6.173818 21 C 4.908732 2.534391 3.631213 6.127581 5.436773 22 C 3.914509 4.585307 6.196899 4.756341 2.439030 23 C 5.073314 5.090303 2.798235 5.181646 6.530932 24 C 4.941258 5.570832 7.049676 5.332988 3.584387 25 C 5.644150 3.478340 4.238322 6.573629 6.146579 26 C 6.171914 6.704350 8.343387 6.610286 4.731304 27 C 5.221572 5.827164 7.066230 5.376320 4.121957 28 C 7.363542 7.833014 9.447710 7.685371 5.978774 29 C 6.584055 7.093891 8.336238 6.648777 5.507579 30 C 7.546183 8.008617 9.450233 7.707404 6.308817 31 C 8.920647 9.330643 10.749546 9.013519 7.719387 32 H 1.094283 2.817334 2.632479 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147220 2.575831 34 H 2.767036 1.089875 2.829398 4.236646 3.128197 35 H 2.166451 4.186531 3.545128 1.090927 2.745893 36 H 2.172283 4.240318 2.699046 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409239 2.735582 3.784001 3.750270 39 H 3.762285 3.871992 2.130501 3.646571 4.948965 40 H 5.149369 5.092273 3.427713 5.616217 6.467617 41 H 5.630706 5.713422 3.427732 5.394066 7.032028 42 H 5.101402 2.874430 3.939319 6.406789 5.623079 43 H 4.948721 5.464037 7.198743 5.796344 3.499026 44 H 6.490940 4.461332 5.036471 7.288206 6.982572 45 H 6.359235 6.877061 8.609973 6.919103 4.862494 46 H 4.568264 5.232764 6.222564 4.613604 3.713690 47 H 8.303209 8.732967 10.430742 8.661371 6.875696 48 H 7.046906 7.528545 8.586675 6.976469 6.137982 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645336 6.824346 0.000000 19 C 1.385280 2.783565 8.004508 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774553 4.309835 6.821792 4.537012 4.997867 22 C 6.661483 7.300764 1.373701 8.013826 8.566202 23 C 2.368844 2.386465 8.653490 1.387193 1.386322 24 C 7.920408 7.805585 1.470261 9.271661 9.174083 25 C 4.907323 4.345868 7.246313 5.580866 5.079928 26 C 9.131702 9.162853 2.511224 10.497471 10.528281 27 C 8.122996 7.588985 2.482009 9.424353 8.960038 28 C 10.328025 10.157961 3.780524 11.686263 11.536303 29 C 9.444128 8.757736 3.762024 10.728460 10.118440 30 C 10.474158 9.982419 4.273627 11.797287 11.356346 31 C 11.819746 11.200306 5.702438 13.128438 12.564512 32 H 2.737833 3.854103 4.308105 3.968230 4.821091 33 H 4.139579 4.492886 3.624098 5.471833 5.749615 34 H 2.893108 4.123967 4.788868 4.170151 5.118787 35 H 4.556730 3.846049 4.094835 5.575686 4.996014 36 H 3.357618 3.005542 5.346650 4.139230 3.846866 37 H 4.534869 4.633542 4.297247 5.496369 5.577597 38 H 4.024287 2.904976 4.934037 5.079954 4.225498 39 H 3.352229 1.084116 6.617689 3.867615 2.148756 40 H 2.153070 3.866932 8.654794 1.083423 3.411577 41 H 3.843104 2.165849 8.928301 3.401278 1.084143 42 H 3.706017 4.802233 7.096325 4.396594 5.369683 43 H 7.580035 8.340400 2.220076 8.921451 9.592403 44 H 5.794190 4.896807 7.949805 6.364288 5.537625 45 H 9.253804 9.553508 2.745287 10.622317 10.893357 46 H 7.362273 6.631108 2.669138 8.618340 7.990164 47 H 11.258327 11.187198 4.656185 12.625498 12.564432 48 H 9.784782 8.841080 4.629541 11.014248 10.168372 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075047 8.853524 0.000000 24 C 7.810717 2.539041 9.808381 0.000000 25 C 2.090242 7.664841 5.632436 7.934582 0.000000 26 C 8.856251 3.028204 11.109423 1.403498 9.053983 27 C 7.969967 3.776495 9.769577 1.403040 7.738248 28 C 9.891209 4.411627 12.214526 2.425657 9.875109 29 C 9.103202 4.958789 11.004306 2.426309 8.679269 30 C 10.008156 5.219719 12.172680 2.803571 9.709012 31 C 11.232563 6.624902 13.443414 4.232401 10.783157 32 H 4.949724 4.212607 4.840855 5.688374 6.038139 33 H 3.200445 3.825922 6.132690 4.648786 3.870787 34 H 2.647582 4.610458 5.110174 6.051174 4.137416 35 H 6.406695 4.867430 5.732636 4.897976 6.524120 36 H 6.152930 5.780642 4.320484 6.397094 6.580597 37 H 7.008952 4.632468 5.935243 5.357771 7.592186 38 H 3.678259 5.671193 5.128455 5.624177 3.141223 39 H 4.690857 7.285074 3.373465 7.429851 4.283891 40 H 5.049431 8.513272 2.162547 9.985753 6.330018 41 H 5.781457 9.439141 2.145188 9.847404 5.545493 42 H 1.081154 6.944906 5.170791 8.200686 3.149823 43 H 7.614238 1.080627 9.824749 2.948849 8.471824 44 H 3.135867 8.483296 6.223464 8.496778 1.081442 45 H 9.012233 2.731841 11.352531 2.165179 9.437303 46 H 7.364738 4.040701 8.865450 2.146876 7.026105 47 H 10.744810 5.071702 13.204320 3.408799 10.789306 48 H 9.427172 5.900530 11.158083 3.409678 8.776073 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809051 6.141427 8.077004 7.520682 8.393762 33 H 5.727751 4.960334 6.829743 6.198048 7.037657 34 H 7.077637 6.511688 8.297128 7.818551 8.630042 35 H 6.236104 4.686365 7.176647 5.873402 7.026248 36 H 7.691771 6.364616 8.751144 7.605322 8.718674 37 H 6.518134 5.549300 7.615851 6.801237 7.744472 38 H 6.947415 5.280502 7.802310 6.356171 7.549530 39 H 8.816779 7.033959 9.704053 8.110293 9.394672 40 H 11.152616 10.246987 12.390331 11.578515 12.591286 41 H 11.227036 9.502887 12.162325 10.583587 11.874601 42 H 9.177487 8.521257 10.292825 9.710382 10.540721 43 H 2.921149 4.322648 4.257229 5.323291 5.301073 44 H 9.614903 8.150051 10.323750 8.968970 10.031484 45 H 1.084955 3.404730 2.130546 3.874598 3.389028 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794135 0.000000 33 H 8.355022 3.255473 0.000000 34 H 9.991140 2.608147 1.779345 0.000000 35 H 8.268158 3.059467 4.258621 4.745712 0.000000 36 H 9.998093 2.498180 4.714952 4.529432 1.776222 37 H 9.053851 2.475427 4.853187 4.878071 1.774293 38 H 8.716683 4.034416 2.596616 3.460217 3.486852 39 H 10.543838 4.313188 4.529719 4.582422 3.541082 40 H 13.949181 4.494024 6.149579 4.651188 6.446156 41 H 13.019934 5.800377 6.602955 6.118751 5.556926 42 H 11.811311 4.913810 3.583909 2.548083 6.842501 43 H 6.635642 5.145359 4.667415 5.392693 5.923646 44 H 11.008205 6.969266 4.765359 5.189587 7.119089 45 H 4.581514 6.841631 5.918550 7.088642 6.704792 46 H 4.597874 5.574031 4.486584 6.014074 3.822960 47 H 2.675311 8.954794 7.711360 9.131664 8.198091 48 H 2.675983 8.049674 6.697128 8.348122 6.086777 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819063 0.000000 39 H 3.160640 4.704101 2.417847 0.000000 40 H 4.942993 6.141589 6.058142 4.950946 0.000000 41 H 4.516487 6.284112 4.774292 2.499650 4.300041 42 H 6.419895 7.186379 4.509240 5.359039 4.690373 43 H 6.815658 5.592487 6.666618 8.346197 9.352687 44 H 7.264376 8.337996 3.665574 4.669478 7.148533 45 H 8.005283 6.736005 7.466475 9.319480 11.188410 46 H 5.530202 4.930886 4.381935 6.019729 9.493523 47 H 9.738518 8.532604 8.828241 10.760020 13.291498 48 H 7.848784 7.210202 6.450218 8.087617 11.922272 41 42 43 44 45 41 H 0.000000 42 H 6.242847 0.000000 43 H 10.484544 7.609234 0.000000 44 H 5.814440 4.166836 9.292434 0.000000 45 H 11.663841 9.210648 2.258226 10.080924 0.000000 46 H 8.486111 7.980093 4.793837 7.413129 4.297530 47 H 13.212359 11.098817 4.705959 11.244818 2.453099 48 H 10.529128 10.123642 6.345227 8.946938 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739913 0.0624899 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1682241119 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2307 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2308 1786. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 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 0.000000667 -0.000002937 -0.000002009 2 9 0.000000425 -0.000002020 -0.000000479 3 9 -0.000000296 0.000001369 0.000000274 4 8 -0.000000339 0.000001470 0.000000592 5 7 -0.000000041 -0.000000727 0.000002605 6 7 0.000000192 -0.000000360 -0.000001412 7 7 -0.000000069 0.000000373 0.000003538 8 7 0.000000071 -0.000000793 0.000005048 9 7 -0.000000331 0.000002074 -0.000000550 10 6 -0.000000016 0.000000056 0.000000142 11 6 0.000000072 -0.000000295 -0.000001510 12 6 0.000000126 -0.000001133 0.000001259 13 6 -0.000000080 0.000000409 0.000000297 14 6 -0.000000134 0.000001007 -0.000002490 15 6 0.000000069 -0.000000902 -0.000001436 16 6 0.000000182 -0.000000686 -0.000000069 17 6 -0.000000339 0.000001858 0.000000516 18 6 0.000000267 -0.000001079 -0.000001409 19 6 0.000000032 -0.000000353 -0.000000111 20 6 -0.000000417 0.000002184 0.000000530 21 6 0.000000275 -0.000001721 0.000003827 22 6 0.000000534 -0.000002545 -0.000001887 23 6 -0.000000167 0.000001068 0.000000279 24 6 0.000000115 -0.000000502 -0.000001336 25 6 -0.000000133 0.000000063 0.000004684 26 6 0.000000215 -0.000001305 -0.000001615 27 6 -0.000000144 0.000000992 -0.000000748 28 6 0.000000194 -0.000000633 -0.000001466 29 6 -0.000000262 0.000001718 -0.000000717 30 6 -0.000000166 0.000000821 -0.000000841 31 6 -0.000000290 0.000001497 -0.000000805 32 1 0.000000230 -0.000001241 -0.000001829 33 1 0.000000178 -0.000001292 0.000001315 34 1 0.000000376 -0.000002252 0.000000958 35 1 -0.000000280 0.000001856 -0.000002218 36 1 -0.000000216 0.000001426 -0.000002541 37 1 -0.000000013 0.000000628 -0.000003691 38 1 -0.000000205 0.000001423 0.000001645 39 1 -0.000000538 0.000002681 0.000000730 40 1 0.000000227 -0.000001231 -0.000000321 41 1 -0.000000604 0.000003297 0.000000810 42 1 0.000000373 -0.000002691 0.000003389 43 1 0.000000660 -0.000003494 -0.000002041 44 1 -0.000000348 0.000001148 0.000005639 45 1 0.000000476 -0.000002439 -0.000001954 46 1 -0.000000294 0.000001667 -0.000000685 47 1 0.000000261 -0.000001286 -0.000001616 48 1 -0.000000495 0.000002830 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000051 Search for a local minimum. Step number 261 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 261 DE= 1.55D-11 DEPred=-1.40D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.91855448D-12. 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=T Rises=F RFO-DIIS coefs: 0.33953 0.66047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 0.00000 -0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 -0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73927 -0.00000 0.00000 -0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 -0.00000 0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 0.00000 0.00000 -0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 -0.00000 -0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 -0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04737 R36 2.61977 0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 0.00000 0.00000 -0.00000 0.00000 2.04363 R43 2.61729 0.00000 0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 -0.00000 0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 0.00000 -0.00000 0.00000 0.00000 2.70010 A1 1.56276 0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 0.00000 0.00000 0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 -0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 -0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 -0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 -0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 -0.00000 1.94495 A26 1.90592 -0.00000 0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 0.00000 -0.00000 -0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 -0.00000 0.00000 0.00000 1.92000 A33 1.89966 -0.00000 -0.00000 0.00000 -0.00000 1.89966 A34 1.89645 -0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.099683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717530 2.571037 2 9 0 -3.569025 -1.119704 1.742114 3 9 0 -7.011741 -1.113250 -1.426521 4 8 0 -0.871374 0.273075 -1.265545 5 7 0 -2.120339 2.042581 0.712825 6 7 0 1.547399 -1.021877 0.237516 7 7 0 -1.811958 2.737057 -0.404589 8 7 0 -3.473029 3.764843 0.721316 9 7 0 8.646059 0.961538 -1.665555 10 6 0 -1.558782 -0.215584 -0.141351 11 6 0 -0.888442 -1.567461 0.262998 12 6 0 -1.430082 0.804263 1.015057 13 6 0 -3.037042 -0.461438 -0.474263 14 6 0 -0.806238 -2.524831 -0.929120 15 6 0 0.476071 -1.387606 0.873745 16 6 0 -3.968786 -0.897421 0.469181 17 6 0 -3.518168 -0.259370 -1.770198 18 6 0 2.649626 -0.972634 1.061987 19 6 0 -5.304877 -1.123496 0.181516 20 6 0 -4.850653 -0.472849 -2.110424 21 6 0 -3.111927 2.667139 1.367511 22 6 0 2.402368 -1.318549 2.368227 23 6 0 -5.723340 -0.901798 -1.122341 24 6 0 3.944639 -0.566127 0.496866 25 6 0 -2.653404 3.757819 -0.355650 26 6 0 5.123525 -0.588457 1.258139 27 6 0 4.012544 -0.142343 -0.838918 28 6 0 6.332667 -0.196583 0.707986 29 6 0 5.216847 0.251254 -1.400592 30 6 0 6.386798 0.227260 -0.628479 31 6 0 7.632071 0.631907 -1.200419 32 1 0 -1.531289 -2.011218 1.029343 33 1 0 -0.370859 1.027313 1.166623 34 1 0 -1.849764 0.411549 1.941054 35 1 0 -0.150370 -2.115424 -1.698760 36 1 0 -1.797036 -2.688990 -1.360407 37 1 0 -0.407144 -3.490113 -0.606782 38 1 0 -1.063172 1.229323 -1.327833 39 1 0 -2.812911 0.067731 -2.525794 40 1 0 -5.990691 -1.460204 0.949691 41 1 0 -5.210845 -0.312615 -3.120351 42 1 0 -3.526592 2.297219 2.294930 43 1 0 3.085495 -1.356973 3.204658 44 1 0 -2.666599 4.519259 -1.123472 45 1 0 5.103899 -0.920150 2.290962 46 1 0 3.102755 -0.125604 -1.428296 47 1 0 7.237926 -0.218725 1.305247 48 1 0 5.258024 0.578610 -2.434090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437681 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616131 4.273542 6.296977 0.000000 5 N 5.081987 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333965 8.719877 3.128347 4.803033 7 N 5.937851 4.750813 6.550340 2.774374 1.351300 8 N 7.162856 4.990996 6.397772 4.786301 2.189984 9 N 9.353282 12.851150 15.796474 9.550682 11.078839 10 C 3.865286 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678383 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914427 4.091804 6.383435 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024902 4.305046 16 C 5.229851 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257461 9.977698 4.400754 5.653848 19 C 6.535790 2.334238 2.345053 4.868300 4.521904 20 C 7.404426 4.111331 2.355449 4.135805 4.663983 21 C 5.965181 3.832682 6.107906 4.205307 1.342362 22 C 1.712523 6.007420 10.152227 5.143438 5.873025 23 C 7.496825 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636244 11.137370 5.196569 6.605751 25 C 7.079816 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722206 12.439754 6.561252 7.726143 27 C 4.975674 8.068280 11.082545 4.920085 6.692835 28 C 6.079267 9.998253 13.545096 7.484224 8.744552 29 C 6.293515 9.431208 12.304508 6.089758 7.842811 30 C 6.767552 10.322424 13.489058 7.286221 8.801470 31 C 8.192397 11.712864 14.749167 8.511262 10.037928 32 H 2.768476 2.335638 6.072312 3.304541 4.108582 33 H 3.280464 3.894757 7.443636 2.595155 2.073012 34 H 3.418382 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951592 6.939516 2.532282 5.194759 36 H 4.783738 3.902338 5.447980 3.104783 5.175961 37 H 3.818128 4.597134 7.066976 3.848514 5.940294 38 H 5.212525 4.606712 6.393970 0.977280 2.437883 39 H 6.469517 4.494079 4.498143 2.323781 3.855949 40 H 6.937099 2.570669 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461614 6.134066 4.881017 2.132005 43 H 2.447238 6.817475 11.111319 6.188423 6.698276 44 H 8.013473 6.389355 7.120200 4.612277 3.131186 45 H 4.435788 8.692564 12.674609 7.055240 7.966047 46 H 4.905847 7.453347 10.162602 3.997391 6.046994 47 H 6.778647 10.853240 14.536704 8.521243 9.645807 48 H 7.116990 9.911697 12.426774 6.247269 8.153926 6 7 8 9 10 6 N 0.000000 7 N 5.082043 0.000000 8 N 6.953521 2.254588 0.000000 9 N 7.612266 10.682351 12.666017 0.000000 10 C 3.231409 2.975144 4.500260 10.384969 0.000000 11 C 2.496324 4.452800 5.943367 10.050964 1.562185 12 C 3.578373 2.428357 3.609010 10.427801 1.547233 13 C 4.673096 3.425793 4.413723 11.829577 1.535099 14 C 3.026469 5.382757 7.028209 10.101635 2.553336 15 C 1.298573 4.886927 6.493563 8.872161 2.558257 16 C 5.522451 4.315648 4.695323 12.928540 2.577940 17 C 5.502028 3.708722 4.733284 12.225792 2.548383 18 C 1.377346 5.984846 7.748978 6.865691 4.442054 19 C 6.853259 5.239072 5.248135 14.226302 3.868046 20 C 6.837348 4.737830 5.279644 13.580008 3.844457 21 C 6.049385 2.198897 1.323978 12.262088 3.605416 22 C 2.314933 6.472788 7.941882 7.775208 4.817180 23 C 7.397789 5.390302 5.499138 14.499888 4.333218 24 C 2.453921 6.697914 8.592408 5.395663 5.551381 25 C 6.390938 1.323776 1.353400 11.713791 4.126992 26 C 3.744088 7.869220 9.650914 4.833086 6.837457 27 C 2.830058 6.511866 8.586864 4.834392 5.615303 28 C 4.878651 8.728057 10.575668 3.510944 7.937045 29 C 4.215342 7.521658 9.610503 3.512008 6.907443 30 C 5.072482 8.577226 10.561848 2.592093 7.972807 31 C 6.467294 9.708485 11.697504 1.163263 9.290405 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956711 2.732891 4.161229 9.451475 2.160266 34 H 4.061708 3.303249 3.920119 11.111815 2.194169 35 H 2.797754 5.289832 7.174565 9.319119 2.831702 36 H 4.064218 5.509610 6.985306 11.066964 2.767779 37 H 3.259641 6.386863 7.987358 10.143898 3.502204 38 H 3.785934 1.919979 4.054046 9.718793 1.934199 39 H 5.275929 3.553410 4.964688 11.525923 2.708999 40 H 7.584334 6.075597 5.804472 15.064488 4.730885 41 H 7.579722 5.313031 5.865499 13.991201 4.713961 42 H 6.402714 3.228132 2.152452 12.870234 4.015212 43 H 3.358863 7.332993 8.684137 7.746893 5.836767 44 H 7.093255 2.103200 2.150051 11.871287 4.960903 45 H 4.108002 8.274674 9.898315 5.633974 7.127683 46 H 2.448952 5.779031 7.937087 5.653883 4.836760 47 H 5.845272 9.672672 11.442655 3.493067 8.914860 48 H 4.844354 7.665664 9.815292 3.495149 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821704 4.490068 17 C 3.572177 3.639927 1.397055 3.632395 4.921108 18 C 3.675613 4.450121 5.912663 4.279815 2.220806 19 C 4.439442 4.407390 2.451824 4.840972 5.828233 20 C 4.746622 4.806241 2.442609 4.686513 6.173818 21 C 4.908734 2.534391 3.631217 6.127583 5.436773 22 C 3.914509 4.585310 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181647 6.530932 24 C 4.941258 5.570827 7.049675 5.332990 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171912 6.704365 8.343392 6.610274 4.731303 27 C 5.221575 5.827131 7.066219 5.376341 4.121958 28 C 7.363541 7.833023 9.447714 7.685364 5.978773 29 C 6.584058 7.093860 8.336229 6.648796 5.507580 30 C 7.546183 8.008605 9.450230 7.707409 6.308817 31 C 8.920648 9.330630 10.749543 9.013526 7.719387 32 H 1.094284 2.817335 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147219 2.575831 34 H 2.767036 1.089875 2.829397 4.236646 3.128197 35 H 2.166450 4.186530 3.545129 1.090927 2.745893 36 H 2.172283 4.240318 2.699047 1.092994 3.442680 37 H 2.164430 4.703023 4.013327 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750271 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092273 3.427713 5.616219 6.467615 41 H 5.630706 5.713422 3.427732 5.394067 7.032028 42 H 5.101405 2.874430 3.939325 6.406793 5.623079 43 H 4.948722 5.464039 7.198743 5.796344 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359230 6.877095 8.609983 6.919079 4.862491 46 H 4.568269 5.232708 6.222546 4.613642 3.713693 47 H 8.303207 8.732988 10.430750 8.661357 6.875694 48 H 7.046910 7.528498 8.586660 6.976499 6.137985 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645334 6.824347 0.000000 19 C 1.385280 2.783565 8.004506 0.000000 20 C 2.759042 1.391705 8.158931 2.425417 0.000000 21 C 3.774559 4.309839 6.821788 4.537018 4.997872 22 C 6.661481 7.300766 1.373701 8.013825 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920405 7.805586 1.470261 9.271658 9.174084 25 C 4.907325 4.345869 7.246310 5.580869 5.079930 26 C 9.131705 9.162859 2.511223 10.497474 10.528286 27 C 8.122986 7.588979 2.482009 9.424345 8.960034 28 C 10.328027 10.157967 3.780524 11.686264 11.536308 29 C 9.444118 8.757731 3.762024 10.728453 10.118436 30 C 10.474154 9.982419 4.273626 11.797284 11.356347 31 C 11.819742 11.200306 5.702437 13.128435 12.564513 32 H 2.737831 3.854101 4.308105 3.968228 4.821088 33 H 4.139578 4.492886 3.624096 5.471833 5.749615 34 H 2.893107 4.123966 4.788866 4.170149 5.118785 35 H 4.556731 3.846051 4.094835 5.575688 4.996016 36 H 3.357620 3.005542 5.346650 4.139233 3.846867 37 H 4.534870 4.633542 4.297247 5.496370 5.577597 38 H 4.024288 2.904978 4.934037 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654791 1.083423 3.411577 41 H 3.843104 2.165849 8.928302 3.401278 1.084143 42 H 3.706025 4.802238 7.096320 4.396602 5.369689 43 H 7.580033 8.340402 2.220076 8.921449 9.592404 44 H 5.794192 4.896807 7.949803 6.364291 5.537627 45 H 9.253811 9.553518 2.745285 10.622323 10.893364 46 H 7.362256 6.631095 2.669138 8.618327 7.990155 47 H 11.258332 11.187207 4.656185 12.625502 12.564439 48 H 9.784767 8.841069 4.629541 11.014238 10.168366 21 22 23 24 25 21 C 0.000000 22 C 6.877107 0.000000 23 C 5.075053 8.853524 0.000000 24 C 7.810708 2.539041 9.808380 0.000000 25 C 2.090242 7.664845 5.632439 7.934574 0.000000 26 C 8.856271 3.028204 11.109426 1.403498 9.054008 27 C 7.969919 3.776493 9.769572 1.403040 7.738196 28 C 9.891220 4.411627 12.214530 2.425657 9.875125 29 C 9.103153 4.958787 11.004302 2.426308 8.679215 30 C 10.008135 5.219718 12.172680 2.803571 9.708993 31 C 11.232539 6.624900 13.443413 4.232401 10.783133 32 H 4.949727 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825926 6.132690 4.648780 3.870786 34 H 2.647582 4.610461 5.110172 6.051168 4.137416 35 H 6.406696 4.867429 5.732638 4.897978 6.524118 36 H 6.152935 5.780641 4.320486 6.397095 6.580597 37 H 7.008954 4.632465 5.935244 5.357774 7.592185 38 H 3.678260 5.671197 5.128457 5.624174 3.141222 39 H 4.690860 7.285077 3.373465 7.429853 4.283891 40 H 5.049437 8.513269 2.162547 9.985750 6.330021 41 H 5.781462 9.439142 2.145188 9.847406 5.545495 42 H 1.081154 6.944906 5.170798 8.200676 3.149823 43 H 7.614239 1.080627 9.824749 2.948848 8.471827 44 H 3.135867 8.483301 6.223467 8.496771 1.081442 45 H 9.012281 2.731842 11.352537 2.165178 9.437357 46 H 7.364661 4.040699 8.865441 2.146876 7.026017 47 H 10.744839 5.071702 13.204325 3.408799 10.789342 48 H 9.427099 5.900527 11.158075 3.409678 8.775989 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809048 6.141430 8.077002 7.520685 8.393763 33 H 5.727770 4.960294 6.829753 6.198010 7.037643 34 H 7.077651 6.511658 8.297136 7.818522 8.630030 35 H 6.236092 4.686388 7.176639 5.873423 7.026254 36 H 7.691760 6.364635 8.751137 7.605340 8.718679 37 H 6.518115 5.549332 7.615839 6.801267 7.744481 38 H 6.947430 5.280473 7.802320 6.356143 7.549522 39 H 8.816787 7.033954 9.704060 8.110288 9.394674 40 H 11.152617 10.246979 12.390331 11.578507 12.591282 41 H 11.227041 9.502885 12.162331 10.583586 11.874604 42 H 9.177504 8.521211 10.292834 9.710335 10.540700 43 H 2.921151 4.322644 4.257229 5.323287 5.301070 44 H 9.614929 8.149997 10.323768 8.968913 10.031464 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873806 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355006 3.255474 0.000000 34 H 9.991126 2.608149 1.779345 0.000000 35 H 8.268166 3.059467 4.258619 4.745711 0.000000 36 H 9.998100 2.498179 4.714952 4.529433 1.776223 37 H 9.053862 2.475427 4.853187 4.878072 1.774293 38 H 8.716673 4.034416 2.596616 3.460216 3.486851 39 H 10.543839 4.313187 4.529719 4.582422 3.541084 40 H 13.949177 4.494021 6.149578 4.651186 6.446158 41 H 13.019937 5.800374 6.602955 6.118749 5.556928 42 H 11.811287 4.913815 3.583907 2.548084 6.842504 43 H 6.635639 5.145360 4.667418 5.392694 5.923646 44 H 11.008180 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841625 5.918592 7.088674 6.704767 46 H 4.597875 5.574037 4.486515 6.014025 3.823004 47 H 2.675311 8.954791 7.711384 9.131682 8.198076 48 H 2.675983 8.049679 6.697073 8.348080 6.086810 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986577 4.819062 0.000000 39 H 3.160639 4.704101 2.417849 0.000000 40 H 4.942996 6.141591 6.058144 4.950946 0.000000 41 H 4.516487 6.284112 4.774294 2.499650 4.300041 42 H 6.419902 7.186383 4.509241 5.359043 4.690381 43 H 6.815658 5.592485 6.666621 8.346200 9.352683 44 H 7.264374 8.337994 3.665572 4.669477 7.148536 45 H 8.005260 6.735965 7.466503 9.319491 11.188414 46 H 5.530236 4.930943 4.381879 6.019716 9.493510 47 H 9.738504 8.532580 8.828261 10.760031 13.291501 48 H 7.848813 7.210248 6.450174 8.087607 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.484545 7.609233 0.000000 44 H 5.814441 4.166836 9.292438 0.000000 45 H 11.663848 9.210693 2.258232 10.080980 0.000000 46 H 8.486105 7.980021 4.793833 7.413037 4.297529 47 H 13.212367 11.098843 4.705960 11.244856 2.453101 48 H 10.529124 10.123573 6.345222 8.946847 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684077657 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1466 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1636 1441. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 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 0.000000571 -0.000002854 -0.000001985 2 9 0.000000398 -0.000002051 -0.000000395 3 9 -0.000000254 0.000001371 0.000000284 4 8 -0.000000271 0.000001357 0.000000578 5 7 -0.000000030 -0.000000854 0.000002879 6 7 0.000000075 -0.000000238 -0.000001377 7 7 -0.000000077 0.000000371 0.000003441 8 7 0.000000039 -0.000000987 0.000005059 9 7 -0.000000372 0.000002045 -0.000000567 10 6 -0.000000040 0.000000072 0.000000184 11 6 0.000000067 -0.000000315 -0.000001476 12 6 0.000000190 -0.000001210 0.000001285 13 6 -0.000000089 0.000000425 0.000000168 14 6 -0.000000111 0.000000986 -0.000002550 15 6 0.000000227 -0.000000999 -0.000001491 16 6 0.000000099 -0.000000643 -0.000000165 17 6 -0.000000309 0.000001841 0.000000580 18 6 0.000000175 -0.000001138 -0.000001542 19 6 0.000000097 -0.000000367 -0.000000048 20 6 -0.000000413 0.000002188 0.000000550 21 6 0.000000236 -0.000001604 0.000003688 22 6 0.000000531 -0.000002599 -0.000001791 23 6 -0.000000219 0.000001069 0.000000244 24 6 0.000000166 -0.000000461 -0.000001311 25 6 -0.000000179 0.000000321 0.000004764 26 6 0.000000289 -0.000001278 -0.000001572 27 6 -0.000000171 0.000001008 -0.000000890 28 6 0.000000151 -0.000000630 -0.000001384 29 6 -0.000000267 0.000001666 -0.000000696 30 6 -0.000000131 0.000000849 -0.000000929 31 6 -0.000000263 0.000001509 -0.000000749 32 1 0.000000269 -0.000001204 -0.000001825 33 1 0.000000205 -0.000001318 0.000001313 34 1 0.000000395 -0.000002216 0.000000911 35 1 -0.000000290 0.000001851 -0.000002208 36 1 -0.000000192 0.000001438 -0.000002520 37 1 -0.000000028 0.000000638 -0.000003687 38 1 -0.000000284 0.000001429 0.000001667 39 1 -0.000000518 0.000002698 0.000000738 40 1 0.000000222 -0.000001236 -0.000000323 41 1 -0.000000623 0.000003300 0.000000790 42 1 0.000000426 -0.000002648 0.000003310 43 1 0.000000684 -0.000003497 -0.000002028 44 1 -0.000000340 0.000001159 0.000005627 45 1 0.000000483 -0.000002420 -0.000001957 46 1 -0.000000286 0.000001638 -0.000000668 47 1 0.000000267 -0.000001272 -0.000001607 48 1 -0.000000502 0.000002812 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000016 Search for a local minimum. Step number 262 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 262 DE= -1.86D-11 DEPred=-2.10D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.89023168D-13. 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=T Rises=F RFO-DIIS coefs: 0.68773 0.31227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 -0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 -0.00000 0.00000 2.50157 R13 2.50196 -0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 -0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 0.00000 2.84544 R21 2.06790 -0.00000 -0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 -0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 -0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 -0.00000 -0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 -0.00000 0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 -0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.085465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717549 2.571030 2 9 0 -3.569021 -1.119701 1.742116 3 9 0 -7.011747 -1.113241 -1.426509 4 8 0 -0.871376 0.273069 -1.265552 5 7 0 -2.120330 2.042579 0.712821 6 7 0 1.547397 -1.021880 0.237513 7 7 0 -1.811953 2.737053 -0.404596 8 7 0 -3.473013 3.764847 0.721318 9 7 0 8.646055 0.961556 -1.665544 10 6 0 -1.558781 -0.215588 -0.141356 11 6 0 -0.888444 -1.567465 0.262992 12 6 0 -1.430075 0.804260 1.015051 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524835 -0.929127 15 6 0 0.476069 -1.387614 0.873741 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518173 -0.259370 -1.770197 18 6 0 2.649624 -0.972640 1.061985 19 6 0 -5.304878 -1.123490 0.181523 20 6 0 -4.850659 -0.472846 -2.110419 21 6 0 -3.111912 2.667143 1.367513 22 6 0 2.402366 -1.318564 2.368223 23 6 0 -5.723345 -0.901793 -1.122332 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653395 3.757819 -0.355653 26 6 0 5.123519 -0.588443 1.258145 27 6 0 4.012544 -0.142353 -0.838920 28 6 0 6.332660 -0.196564 0.707995 29 6 0 5.216847 0.251249 -1.400592 30 6 0 6.386795 0.227270 -0.628473 31 6 0 7.632067 0.631922 -1.200411 32 1 0 -1.531292 -2.011222 1.029337 33 1 0 -0.370852 1.027307 1.166614 34 1 0 -1.849756 0.411547 1.941050 35 1 0 -0.150371 -2.115430 -1.698765 36 1 0 -1.797039 -2.688991 -1.360415 37 1 0 -0.407150 -3.490118 -0.606789 38 1 0 -1.063172 1.229317 -1.327840 39 1 0 -2.812917 0.067728 -2.525795 40 1 0 -5.990690 -1.460195 0.949700 41 1 0 -5.210854 -0.312612 -3.120344 42 1 0 -3.526573 2.297225 2.294934 43 1 0 3.085493 -1.356995 3.204654 44 1 0 -2.666591 4.519257 -1.123477 45 1 0 5.103891 -0.920125 2.290971 46 1 0 3.102758 -0.125624 -1.428302 47 1 0 7.237917 -0.218694 1.305260 48 1 0 5.258025 0.578597 -2.434092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081993 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128348 4.803025 7 N 5.937859 4.750811 6.550338 2.774373 1.351300 8 N 7.162861 4.990998 6.397776 4.786302 2.189984 9 N 9.353282 12.851142 15.796477 9.550680 11.078821 10 C 3.865289 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368325 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616503 3.612793 2.746579 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653842 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965185 3.832684 6.107910 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143443 5.873025 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636238 11.137371 5.196570 6.605740 25 C 7.079823 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722196 12.439753 6.561251 7.726125 27 C 4.975674 8.068276 11.082548 4.920088 6.692830 28 C 6.079267 9.998244 13.545095 7.484222 8.744532 29 C 6.293516 9.431203 12.304512 6.089760 7.842803 30 C 6.767552 10.322417 13.489060 7.286220 8.801454 31 C 8.192397 11.712856 14.749169 8.511260 10.037911 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939523 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104778 5.175962 37 H 3.818123 4.597136 7.066979 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323782 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461618 6.134073 4.881019 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698278 44 H 8.013481 6.389354 7.120199 4.612277 3.131186 45 H 4.435788 8.692553 12.674606 7.055238 7.966025 46 H 4.905847 7.453346 10.162608 3.997397 6.046996 47 H 6.778647 10.853228 14.536702 8.521241 9.645784 48 H 7.116990 9.911694 12.426780 6.247271 8.153922 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612266 10.682336 12.665992 0.000000 10 C 3.231407 2.975143 4.500262 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427787 1.547233 13 C 4.673095 3.425791 4.413726 11.829575 1.535099 14 C 3.026472 5.382755 7.028211 10.101640 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928536 2.577940 17 C 5.502029 3.708720 4.733288 12.225795 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226300 3.868046 20 C 6.837349 4.737829 5.279648 13.580012 3.844457 21 C 6.049376 2.198897 1.323978 12.262065 3.605417 22 C 2.314934 6.472792 7.941880 7.775208 4.817181 23 C 7.397789 5.390299 5.499142 14.499889 4.333218 24 C 2.453921 6.697906 8.592395 5.395663 5.551379 25 C 6.390932 1.323776 1.353400 11.713772 4.126992 26 C 3.744089 7.869205 9.650890 4.833086 6.837452 27 C 2.830057 6.511864 8.586857 4.834392 5.615302 28 C 4.878652 8.728040 10.575641 3.510944 7.937040 29 C 4.215342 7.521652 9.610492 3.512008 6.907442 30 C 5.072482 8.577213 10.561828 2.592093 7.972803 31 C 6.467294 9.708470 11.697481 1.163263 9.290401 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451458 2.160266 34 H 4.061699 3.303249 3.920119 11.111799 2.194169 35 H 2.797756 5.289831 7.174567 9.319123 2.831703 36 H 4.064220 5.509606 6.985308 11.066969 2.767778 37 H 3.259647 6.386862 7.987359 10.143909 3.502204 38 H 3.785933 1.919979 4.054047 9.718787 1.934199 39 H 5.275932 3.553409 4.964692 11.525927 2.708999 40 H 7.584332 6.075595 5.804475 15.064485 4.730885 41 H 7.579725 5.313029 5.865504 13.991207 4.713961 42 H 6.402704 3.228132 2.152452 12.870209 4.015214 43 H 3.358863 7.332999 8.684137 7.746893 5.836769 44 H 7.093249 2.103200 2.150051 11.871269 4.960903 45 H 4.108004 8.274656 9.898286 5.633974 7.127678 46 H 2.448951 5.779037 7.937090 5.653883 4.836762 47 H 5.845273 9.672652 11.442623 3.493067 8.914853 48 H 4.844354 7.665662 9.815286 3.495149 7.235760 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439441 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570817 7.049674 5.332994 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704350 8.343389 6.610281 4.731303 27 C 5.221574 5.827125 7.066220 5.376341 4.121958 28 C 7.363542 7.833007 9.447711 7.685371 5.978774 29 C 6.584058 7.093852 8.336229 6.648798 5.507580 30 C 7.546184 8.008592 9.450229 7.707414 6.308817 31 C 8.920648 9.330616 10.749541 9.013531 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359232 6.877077 8.609978 6.919088 4.862492 46 H 4.568268 5.232708 6.222549 4.613638 3.713693 47 H 8.303208 8.732969 10.430745 8.661366 6.875695 48 H 7.046910 7.528493 8.586662 6.976499 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309843 6.821779 4.537023 4.997878 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805588 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131699 9.162859 2.511223 10.497469 10.528286 27 C 8.122985 7.588983 2.482009 9.424346 8.960039 28 C 10.328021 10.157967 3.780524 11.686260 11.536309 29 C 9.444117 8.757735 3.762024 10.728453 10.118441 30 C 10.474150 9.982421 4.273626 11.797282 11.356350 31 C 11.819738 11.200308 5.702437 13.128433 12.564516 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118785 35 H 4.556736 3.846056 4.094836 5.575694 4.996023 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024288 2.904979 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706031 4.802244 7.096308 4.396609 5.369696 43 H 7.580030 8.340403 2.220076 8.921444 9.592404 44 H 5.794191 4.896807 7.949800 6.364290 5.537626 45 H 9.253804 9.553516 2.745285 10.622316 10.893363 46 H 7.362258 6.631101 2.669138 8.618330 7.990162 47 H 11.258325 11.187206 4.656185 12.625497 12.564439 48 H 9.784768 8.841075 4.629541 11.014240 10.168373 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810693 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934564 0.000000 26 C 8.856247 3.028204 11.109424 1.403498 9.053989 27 C 7.969911 3.776494 9.769575 1.403040 7.738192 28 C 9.891194 4.411627 12.214528 2.425657 9.875104 29 C 9.103141 4.958788 11.004305 2.426308 8.679207 30 C 10.008115 5.219718 12.172681 2.803571 9.708977 31 C 11.232517 6.624900 13.443414 4.232401 10.783115 32 H 4.949730 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648767 3.870787 34 H 2.647583 4.610457 5.110172 6.051156 4.137416 35 H 6.406698 4.867428 5.732645 4.897981 6.524118 36 H 6.152938 5.780641 4.320491 6.397098 6.580596 37 H 7.008956 4.632464 5.935246 5.357781 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049441 8.513264 2.162546 9.985746 6.330021 41 H 5.781467 9.439144 2.145188 9.847410 5.545496 42 H 1.081154 6.944900 5.170806 8.200659 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483304 6.223466 8.496762 1.081442 45 H 9.012252 2.731841 11.352533 2.165179 9.437333 46 H 7.364662 4.040699 8.865446 2.146876 7.026023 47 H 10.744808 5.071702 13.204323 3.408799 10.789316 48 H 9.427092 5.900528 11.158080 3.409678 8.775986 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727751 4.960285 6.829734 6.197999 7.037627 34 H 7.077634 6.511651 8.297118 7.818513 8.630016 35 H 6.236098 4.686388 7.176645 5.873424 7.026258 36 H 7.691766 6.364634 8.751144 7.605341 8.718683 37 H 6.518128 5.549334 7.615852 6.801271 7.744490 38 H 6.947425 5.280475 7.802314 6.356143 7.549518 39 H 8.816789 7.033960 9.704063 8.110294 9.394678 40 H 11.152611 10.246978 12.390325 11.578506 12.591279 41 H 11.227044 9.502892 12.162334 10.583593 11.874610 42 H 9.177478 8.521201 10.292805 9.710321 10.540678 43 H 2.921150 4.322645 4.257229 5.323289 5.301071 44 H 9.614912 8.149995 10.323748 8.968907 10.031449 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354989 3.255477 0.000000 34 H 9.991111 2.608151 1.779345 0.000000 35 H 8.268170 3.059467 4.258616 4.745711 0.000000 36 H 9.998104 2.498180 4.714950 4.529435 1.776222 37 H 9.053872 2.475426 4.853186 4.878072 1.774293 38 H 8.716668 4.034416 2.596616 3.460217 3.486850 39 H 10.543844 4.313184 4.529720 4.582422 3.541088 40 H 13.949174 4.494019 6.149578 4.651186 6.446164 41 H 13.019943 5.800371 6.602955 6.118749 5.556935 42 H 11.811262 4.913818 3.583905 2.548084 6.842507 43 H 6.635640 5.145359 4.667422 5.392692 5.923644 44 H 11.008163 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918571 7.088653 6.704776 46 H 4.597874 5.574036 4.486514 6.014023 3.822999 47 H 2.675311 8.954793 7.711363 9.131662 8.198084 48 H 2.675983 8.049679 6.697066 8.348073 6.086809 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943004 6.141593 6.058144 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690388 43 H 6.815657 5.592483 6.666628 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669478 7.148535 45 H 8.005269 6.735982 7.466496 9.319493 11.188406 46 H 5.530231 4.930938 4.381887 6.019725 9.493512 47 H 9.738512 8.532597 8.828252 10.760032 13.291494 48 H 7.848812 7.210249 6.450176 8.087615 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814440 4.166836 9.292444 0.000000 45 H 11.663849 9.210661 2.258230 10.080959 0.000000 46 H 8.486113 7.980020 4.793834 7.413044 4.297529 47 H 13.212370 11.098809 4.705959 11.244831 2.453100 48 H 10.529133 10.123564 6.345224 8.946846 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685563030 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1629 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 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 0.000000571 -0.000002846 -0.000001936 2 9 0.000000373 -0.000002058 -0.000000404 3 9 -0.000000256 0.000001373 0.000000271 4 8 -0.000000274 0.000001357 0.000000589 5 7 0.000000118 -0.000000853 0.000002790 6 7 0.000000052 -0.000000266 -0.000001341 7 7 -0.000000193 0.000000376 0.000003522 8 7 0.000000024 -0.000000909 0.000004975 9 7 -0.000000345 0.000002054 -0.000000597 10 6 -0.000000016 0.000000113 0.000000165 11 6 0.000000125 -0.000000366 -0.000001467 12 6 0.000000198 -0.000001189 0.000001263 13 6 -0.000000069 0.000000420 0.000000217 14 6 -0.000000123 0.000001001 -0.000002533 15 6 0.000000216 -0.000000958 -0.000001565 16 6 0.000000135 -0.000000632 -0.000000123 17 6 -0.000000353 0.000001849 0.000000511 18 6 0.000000271 -0.000001125 -0.000001504 19 6 0.000000036 -0.000000370 -0.000000102 20 6 -0.000000404 0.000002187 0.000000549 21 6 0.000000199 -0.000001636 0.000003641 22 6 0.000000491 -0.000002585 -0.000001852 23 6 -0.000000190 0.000001057 0.000000278 24 6 0.000000105 -0.000000468 -0.000001337 25 6 -0.000000128 0.000000301 0.000004794 26 6 0.000000292 -0.000001278 -0.000001593 27 6 -0.000000156 0.000001019 -0.000000865 28 6 0.000000161 -0.000000612 -0.000001504 29 6 -0.000000204 0.000001673 -0.000000620 30 6 -0.000000085 0.000000851 -0.000000960 31 6 -0.000000385 0.000001475 -0.000000655 32 1 0.000000267 -0.000001219 -0.000001816 33 1 0.000000218 -0.000001337 0.000001313 34 1 0.000000378 -0.000002225 0.000000931 35 1 -0.000000287 0.000001853 -0.000002215 36 1 -0.000000204 0.000001434 -0.000002523 37 1 -0.000000024 0.000000634 -0.000003693 38 1 -0.000000307 0.000001410 0.000001680 39 1 -0.000000508 0.000002710 0.000000739 40 1 0.000000241 -0.000001236 -0.000000311 41 1 -0.000000616 0.000003297 0.000000809 42 1 0.000000395 -0.000002667 0.000003366 43 1 0.000000682 -0.000003497 -0.000002029 44 1 -0.000000351 0.000001158 0.000005657 45 1 0.000000486 -0.000002443 -0.000001945 46 1 -0.000000298 0.000001651 -0.000000664 47 1 0.000000255 -0.000001294 -0.000001607 48 1 -0.000000516 0.000002818 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000019 Search for a local minimum. Step number 263 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 263 DE= -1.91D-11 DEPred=-2.09D-12 R= 9.16D+00 Trust test= 9.16D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.43485966D-13. 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=T Rises=F RFO-DIIS coefs: 0.43393 0.56607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 -0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 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1.89092 A36 1.98158 0.00000 -0.00000 0.00000 -0.00000 1.98158 A37 2.10859 0.00000 0.00000 0.00000 0.00000 2.10859 A38 2.19264 -0.00000 -0.00000 -0.00000 -0.00000 2.19264 A39 2.08304 0.00000 0.00000 -0.00000 0.00000 2.08304 A40 2.04166 -0.00000 -0.00000 -0.00000 -0.00000 2.04166 A41 2.15848 0.00000 0.00000 0.00000 0.00000 2.15848 A42 2.13450 -0.00000 -0.00000 0.00000 -0.00000 2.13450 A43 2.05570 0.00000 -0.00000 0.00000 0.00000 2.05570 A44 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A45 2.00001 -0.00000 -0.00000 0.00000 0.00000 2.00001 A46 2.07678 -0.00000 -0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 -0.00000 -0.00000 -0.00000 -0.00000 2.04885 A49 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 -0.00000 0.00000 2.12135 A53 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 0.00000 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2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 0.00000 2.07330 A74 2.09961 0.00000 -0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 -0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 -0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A78 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A79 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A80 2.09225 0.00000 -0.00000 0.00000 -0.00000 2.09225 A81 2.09157 0.00000 -0.00000 0.00000 -0.00000 2.09157 A82 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09671 0.00000 -0.00000 -0.00000 -0.00000 2.09671 A84 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 A85 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D1 0.00666 -0.00000 0.00000 0.00000 0.00000 0.00666 D2 3.12056 -0.00000 -0.00000 -0.00000 -0.00000 3.12056 D3 -0.00415 0.00000 -0.00000 -0.00000 -0.00000 -0.00415 D4 3.13422 0.00000 -0.00000 0.00000 -0.00000 3.13422 D5 -2.80053 -0.00000 0.00000 0.00000 0.00000 -2.80053 D6 -0.72125 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.092077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749366 -1.717534 2.571035 2 9 0 -3.569024 -1.119704 1.742114 3 9 0 -7.011742 -1.113247 -1.426519 4 8 0 -0.871375 0.273074 -1.265546 5 7 0 -2.120337 2.042580 0.712825 6 7 0 1.547399 -1.021878 0.237515 7 7 0 -1.811957 2.737056 -0.404589 8 7 0 -3.473026 3.764844 0.721319 9 7 0 8.646059 0.961540 -1.665553 10 6 0 -1.558782 -0.215585 -0.141352 11 6 0 -0.888443 -1.567462 0.262996 12 6 0 -1.430080 0.804262 1.015056 13 6 0 -3.037042 -0.461438 -0.474263 14 6 0 -0.806238 -2.524831 -0.929123 15 6 0 0.476070 -1.387608 0.873744 16 6 0 -3.968786 -0.897420 0.469182 17 6 0 -3.518170 -0.259369 -1.770198 18 6 0 2.649625 -0.972635 1.061987 19 6 0 -5.304878 -1.123495 0.181517 20 6 0 -4.850654 -0.472848 -2.110423 21 6 0 -3.111924 2.667139 1.367513 22 6 0 2.402368 -1.318552 2.368226 23 6 0 -5.723341 -0.901797 -1.122339 24 6 0 3.944638 -0.566127 0.496866 25 6 0 -2.653403 3.757819 -0.355649 26 6 0 5.123523 -0.588450 1.258141 27 6 0 4.012545 -0.142349 -0.838920 28 6 0 6.332665 -0.196575 0.707989 29 6 0 5.216848 0.251248 -1.400593 30 6 0 6.386798 0.227262 -0.628478 31 6 0 7.632070 0.631909 -1.200418 32 1 0 -1.531289 -2.011219 1.029341 33 1 0 -0.370858 1.027312 1.166621 34 1 0 -1.849762 0.411548 1.941053 35 1 0 -0.150370 -2.115425 -1.698762 36 1 0 -1.797036 -2.688990 -1.360410 37 1 0 -0.407145 -3.490113 -0.606785 38 1 0 -1.063172 1.229322 -1.327834 39 1 0 -2.812912 0.067731 -2.525794 40 1 0 -5.990691 -1.460202 0.949692 41 1 0 -5.210847 -0.312613 -3.120349 42 1 0 -3.526588 2.297219 2.294932 43 1 0 3.085494 -1.356979 3.204657 44 1 0 -2.666598 4.519259 -1.123471 45 1 0 5.103896 -0.920136 2.290966 46 1 0 3.102757 -0.125615 -1.428300 47 1 0 7.237923 -0.218711 1.305252 48 1 0 5.258026 0.578599 -2.434093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.751023 4.678951 0.000000 4 O 4.616132 4.273542 6.296977 0.000000 5 N 5.081988 3.627419 6.201764 2.933430 0.000000 6 N 2.562442 5.333964 8.719877 3.128347 4.803031 7 N 5.937852 4.750812 6.550339 2.774374 1.351300 8 N 7.162856 4.990996 6.397772 4.786301 2.189984 9 N 9.353282 12.851148 15.796475 9.550682 11.078836 10 C 3.865286 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678384 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914426 4.091805 6.383436 2.818812 5.028329 15 C 1.750525 4.145917 7.837973 3.024903 4.305046 16 C 5.229850 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663101 18 C 2.538324 6.257460 9.977698 4.400755 5.653847 19 C 6.535789 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965181 3.832681 6.107907 4.205308 1.342362 22 C 1.712523 6.007418 10.152227 5.143439 5.873025 23 C 7.496824 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636243 11.137371 5.196569 6.605749 25 C 7.079817 5.387875 6.623381 4.018331 2.089938 26 C 4.704442 8.722203 12.439754 6.561251 7.726137 27 C 4.975674 8.068280 11.082546 4.920087 6.692837 28 C 6.079267 9.998251 13.545096 7.484223 8.744546 29 C 6.293516 9.431207 12.304510 6.089760 7.842812 30 C 6.767552 10.322423 13.489059 7.286221 8.801467 31 C 8.192397 11.712862 14.749167 8.511262 10.037925 32 H 2.768476 2.335639 6.072311 3.304541 4.108582 33 H 3.280466 3.894757 7.443636 2.595155 2.073012 34 H 3.418382 2.310881 6.349140 3.355398 2.059616 35 H 4.381667 4.951593 6.939518 2.532282 5.194759 36 H 4.783737 3.902339 5.447981 3.104782 5.175961 37 H 3.818127 4.597135 7.066977 3.848513 5.940294 38 H 5.212527 4.606712 6.393970 0.977280 2.437883 39 H 6.469518 4.494079 4.498143 2.323781 3.855949 40 H 6.937098 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458151 42 H 5.871819 3.461614 6.134067 4.881017 2.132005 43 H 2.447238 6.817473 11.111318 6.188425 6.698277 44 H 8.013475 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692560 12.674608 7.055239 7.966038 46 H 4.905847 7.453348 10.162604 3.997395 6.047000 47 H 6.778647 10.853236 14.536703 8.521242 9.645800 48 H 7.116990 9.911697 12.426776 6.247271 8.153930 6 7 8 9 10 6 N 0.000000 7 N 5.082042 0.000000 8 N 6.953520 2.254588 0.000000 9 N 7.612265 10.682349 12.666013 0.000000 10 C 3.231409 2.975144 4.500260 10.384969 0.000000 11 C 2.496324 4.452799 5.943367 10.050963 1.562185 12 C 3.578371 2.428357 3.609010 10.427798 1.547233 13 C 4.673095 3.425792 4.413723 11.829577 1.535099 14 C 3.026470 5.382756 7.028209 10.101635 2.553336 15 C 1.298573 4.886928 6.493563 8.872161 2.558257 16 C 5.522450 4.315647 4.695323 12.928540 2.577940 17 C 5.502028 3.708721 4.733285 12.225793 2.548383 18 C 1.377346 5.984846 7.748976 6.865691 4.442053 19 C 6.853258 5.239071 5.248135 14.226302 3.868046 20 C 6.837348 4.737830 5.279645 13.580009 3.844457 21 C 6.049383 2.198897 1.323978 12.262085 3.605416 22 C 2.314934 6.472789 7.941881 7.775208 4.817180 23 C 7.397789 5.390301 5.499139 14.499888 4.333218 24 C 2.453921 6.697912 8.592406 5.395663 5.551381 25 C 6.390937 1.323776 1.353400 11.713789 4.126992 26 C 3.744089 7.869215 9.650906 4.833086 6.837456 27 C 2.830058 6.511869 8.586866 4.834392 5.615304 28 C 4.878652 8.728052 10.575660 3.510944 7.937044 29 C 4.215342 7.521660 9.610504 3.512008 6.907444 30 C 5.072482 8.577224 10.561845 2.592093 7.972806 31 C 6.467294 9.708483 11.697500 1.163263 9.290405 32 H 3.329280 4.968002 6.101485 10.939751 2.143730 33 H 2.956709 2.732891 4.161229 9.451472 2.160266 34 H 4.061706 3.303249 3.920119 11.111811 2.194169 35 H 2.797755 5.289832 7.174565 9.319119 2.831702 36 H 4.064218 5.509609 6.985306 11.066964 2.767779 37 H 3.259643 6.386863 7.987358 10.143900 3.502204 38 H 3.785934 1.919979 4.054046 9.718792 1.934199 39 H 5.275930 3.553409 4.964689 11.525924 2.708999 40 H 7.584334 6.075596 5.804472 15.064487 4.730885 41 H 7.579723 5.313030 5.865500 13.991202 4.713961 42 H 6.402711 3.228132 2.152452 12.870230 4.015212 43 H 3.358863 7.332995 8.684136 7.746893 5.836767 44 H 7.093254 2.103200 2.150051 11.871286 4.960903 45 H 4.108003 8.274666 9.898304 5.633974 7.127681 46 H 2.448952 5.779039 7.937094 5.653882 4.836763 47 H 5.845272 9.672665 11.442645 3.493067 8.914858 48 H 4.844354 7.665669 9.815297 3.495149 7.235762 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072617 0.000000 15 C 1.505741 2.908208 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821705 4.490067 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450120 5.912663 4.279816 2.220806 19 C 4.439442 4.407390 2.451824 4.840973 5.828232 20 C 4.746622 4.806241 2.442609 4.686514 6.173818 21 C 4.908734 2.534391 3.631218 6.127584 5.436772 22 C 3.914509 4.585310 6.196900 4.756340 2.439030 23 C 5.073313 5.090303 2.798235 5.181648 6.530931 24 C 4.941259 5.570824 7.049675 5.332991 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704360 8.343391 6.610277 4.731303 27 C 5.221575 5.827132 7.066220 5.376339 4.121958 28 C 7.363541 7.833018 9.447713 7.685366 5.978774 29 C 6.584058 7.093860 8.336230 6.648795 5.507580 30 C 7.546183 8.008602 9.450230 7.707410 6.308817 31 C 8.920647 9.330627 10.749543 9.013527 7.719387 32 H 1.094284 2.817336 2.632478 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147218 2.575831 34 H 2.767036 1.089875 2.829398 4.236647 3.128196 35 H 2.166450 4.186530 3.545130 1.090927 2.745893 36 H 2.172283 4.240318 2.699048 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.784000 3.750272 39 H 3.762285 3.871992 2.130501 3.646571 4.948967 40 H 5.149368 5.092273 3.427713 5.616220 6.467614 41 H 5.630706 5.713422 3.427732 5.394067 7.032029 42 H 5.101405 2.874430 3.939326 6.406794 5.623078 43 H 4.948722 5.464039 7.198743 5.796343 3.499027 44 H 6.490940 4.461331 5.036471 7.288204 6.982572 45 H 6.359231 6.877088 8.609981 6.919083 4.862491 46 H 4.568269 5.232712 6.222548 4.613639 3.713693 47 H 8.303207 8.732982 10.430748 8.661360 6.875695 48 H 7.046910 7.528500 8.586662 6.976497 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645333 6.824347 0.000000 19 C 1.385280 2.783565 8.004505 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774559 4.309840 6.821786 4.537019 4.997874 22 C 6.661481 7.300766 1.373701 8.013824 8.566203 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920404 7.805586 1.470261 9.271658 9.174084 25 C 4.907325 4.345869 7.246309 5.580869 5.079930 26 C 9.131703 9.162858 2.511223 10.497472 10.528285 27 C 8.122986 7.588981 2.482009 9.424346 8.960036 28 C 10.328025 10.157967 3.780524 11.686263 11.536308 29 C 9.444119 8.757732 3.762024 10.728453 10.118438 30 C 10.474153 9.982420 4.273626 11.797284 11.356348 31 C 11.819741 11.200307 5.702437 13.128435 12.564514 32 H 2.737831 3.854100 4.308105 3.968227 4.821088 33 H 4.139578 4.492886 3.624094 5.471833 5.749615 34 H 2.893107 4.123966 4.788863 4.170149 5.118786 35 H 4.556733 3.846052 4.094835 5.575690 4.996018 36 H 3.357622 3.005542 5.346651 4.139235 3.846868 37 H 4.534870 4.633542 4.297248 5.496370 5.577598 38 H 4.024288 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617692 3.867615 2.148756 40 H 2.153070 3.866932 8.654790 1.083423 3.411577 41 H 3.843104 2.165849 8.928303 3.401278 1.084143 42 H 3.706026 4.802239 7.096317 4.396603 5.369691 43 H 7.580032 8.340402 2.220076 8.921448 9.592404 44 H 5.794191 4.896807 7.949803 6.364290 5.537626 45 H 9.253809 9.553517 2.745285 10.622321 10.893363 46 H 7.362258 6.631098 2.669138 8.618329 7.990158 47 H 11.258330 11.187206 4.656185 12.625501 12.564439 48 H 9.784769 8.841072 4.629541 11.014239 10.168368 21 22 23 24 25 21 C 0.000000 22 C 6.877105 0.000000 23 C 5.075054 8.853524 0.000000 24 C 7.810705 2.539041 9.808380 0.000000 25 C 2.090242 7.664846 5.632438 7.934572 0.000000 26 C 8.856264 3.028204 11.109425 1.403498 9.054001 27 C 7.969920 3.776494 9.769573 1.403040 7.738199 28 C 9.891213 4.411627 12.214529 2.425657 9.875119 29 C 9.103153 4.958787 11.004303 2.426308 8.679217 30 C 10.008132 5.219718 12.172680 2.803571 9.708991 31 C 11.232535 6.624900 13.443414 4.232401 10.783131 32 H 4.949728 4.212607 4.840852 5.688374 6.038140 33 H 3.200443 3.825926 6.132690 4.648777 3.870786 34 H 2.647582 4.610459 5.110173 6.051165 4.137416 35 H 6.406697 4.867429 5.732640 4.897979 6.524118 36 H 6.152935 5.780641 4.320487 6.397096 6.580597 37 H 7.008955 4.632465 5.935244 5.357775 7.592185 38 H 3.678260 5.671198 5.128457 5.624174 3.141222 39 H 4.690861 7.285078 3.373465 7.429854 4.283892 40 H 5.049438 8.513268 2.162547 9.985749 6.330020 41 H 5.781463 9.439143 2.145188 9.847407 5.545495 42 H 1.081154 6.944904 5.170800 8.200672 3.149823 43 H 7.614238 1.080627 9.824748 2.948849 8.471828 44 H 3.135867 8.483302 6.223466 8.496770 1.081442 45 H 9.012270 2.731842 11.352535 2.165179 9.437347 46 H 7.364666 4.040699 8.865443 2.146876 7.026025 47 H 10.744829 5.071702 13.204324 3.408799 10.789333 48 H 9.427103 5.900528 11.158078 3.409678 8.775994 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452929 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393763 33 H 5.727764 4.960294 6.829748 6.198010 7.037640 34 H 7.077645 6.511658 8.297130 7.818522 8.630027 35 H 6.236094 4.686386 7.176641 5.873422 7.026255 36 H 7.691762 6.364633 8.751139 7.605339 8.718680 37 H 6.518120 5.549330 7.615843 6.801266 7.744482 38 H 6.947428 5.280476 7.802318 6.356145 7.549522 39 H 8.816787 7.033956 9.704061 8.110291 9.394675 40 H 11.152616 10.246980 12.390329 11.578508 12.591282 41 H 11.227042 9.502888 12.162332 10.583588 11.874606 42 H 9.177496 8.521211 10.292826 9.710334 10.540696 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614923 8.150001 10.323763 8.968916 10.031462 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794136 0.000000 33 H 8.355003 3.255475 0.000000 34 H 9.991123 2.608150 1.779345 0.000000 35 H 8.268166 3.059467 4.258618 4.745711 0.000000 36 H 9.998100 2.498180 4.714952 4.529434 1.776222 37 H 9.053864 2.475426 4.853186 4.878072 1.774293 38 H 8.716672 4.034416 2.596616 3.460217 3.486851 39 H 10.543841 4.313186 4.529719 4.582422 3.541085 40 H 13.949176 4.494021 6.149578 4.651186 6.446159 41 H 13.019938 5.800374 6.602955 6.118750 5.556930 42 H 11.811282 4.913815 3.583906 2.548084 6.842504 43 H 6.635639 5.145359 4.667419 5.392693 5.923645 44 H 11.008178 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918584 7.088666 6.704771 46 H 4.597874 5.574037 4.486520 6.014028 3.823000 47 H 2.675311 8.954792 7.711377 9.131675 8.198079 48 H 2.675983 8.049679 6.697075 8.348081 6.086807 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986576 4.819062 0.000000 39 H 3.160638 4.704101 2.417849 0.000000 40 H 4.942998 6.141592 6.058144 4.950946 0.000000 41 H 4.516488 6.284112 4.774294 2.499650 4.300041 42 H 6.419903 7.186383 4.509241 5.359044 4.690382 43 H 6.815658 5.592485 6.666623 8.346201 9.352682 44 H 7.264374 8.337994 3.665573 4.669478 7.148535 45 H 8.005264 6.735972 7.466500 9.319491 11.188411 46 H 5.530232 4.930938 4.381885 6.019719 9.493512 47 H 9.738507 8.532586 8.828257 10.760030 13.291499 48 H 7.848810 7.210245 6.450178 8.087610 11.922262 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.484545 7.609231 0.000000 44 H 5.814440 4.166836 9.292440 0.000000 45 H 11.663848 9.210681 2.258231 10.080971 0.000000 46 H 8.486108 7.980025 4.793834 7.413045 4.297529 47 H 13.212367 11.098832 4.705960 11.244848 2.453100 48 H 10.529127 10.123575 6.345223 8.946854 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624900 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1684346002 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 0.000000 -0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1345 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3556. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1345 324. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 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 0.000000570 -0.000002863 -0.000001972 2 9 0.000000389 -0.000002048 -0.000000425 3 9 -0.000000253 0.000001374 0.000000281 4 8 -0.000000257 0.000001364 0.000000564 5 7 0.000000099 -0.000000887 0.000002773 6 7 0.000000109 -0.000000228 -0.000001352 7 7 -0.000000174 0.000000380 0.000003499 8 7 0.000000049 -0.000000882 0.000004968 9 7 -0.000000351 0.000002061 -0.000000577 10 6 -0.000000017 0.000000091 0.000000186 11 6 0.000000090 -0.000000329 -0.000001464 12 6 0.000000177 -0.000001183 0.000001284 13 6 -0.000000075 0.000000420 0.000000201 14 6 -0.000000117 0.000000983 -0.000002538 15 6 0.000000190 -0.000000994 -0.000001507 16 6 0.000000109 -0.000000657 -0.000000086 17 6 -0.000000354 0.000001844 0.000000511 18 6 0.000000246 -0.000001133 -0.000001501 19 6 0.000000072 -0.000000363 -0.000000075 20 6 -0.000000417 0.000002186 0.000000553 21 6 0.000000225 -0.000001626 0.000003689 22 6 0.000000522 -0.000002584 -0.000001867 23 6 -0.000000202 0.000001073 0.000000243 24 6 0.000000112 -0.000000474 -0.000001328 25 6 -0.000000163 0.000000279 0.000004797 26 6 0.000000260 -0.000001287 -0.000001589 27 6 -0.000000164 0.000001011 -0.000000858 28 6 0.000000152 -0.000000644 -0.000001386 29 6 -0.000000303 0.000001670 -0.000000679 30 6 -0.000000137 0.000000845 -0.000000930 31 6 -0.000000246 0.000001510 -0.000000751 32 1 0.000000259 -0.000001205 -0.000001824 33 1 0.000000207 -0.000001328 0.000001311 34 1 0.000000384 -0.000002228 0.000000926 35 1 -0.000000281 0.000001858 -0.000002219 36 1 -0.000000203 0.000001437 -0.000002523 37 1 -0.000000028 0.000000637 -0.000003688 38 1 -0.000000295 0.000001417 0.000001680 39 1 -0.000000508 0.000002699 0.000000737 40 1 0.000000230 -0.000001234 -0.000000315 41 1 -0.000000617 0.000003297 0.000000802 42 1 0.000000399 -0.000002665 0.000003374 43 1 0.000000682 -0.000003498 -0.000002032 44 1 -0.000000348 0.000001147 0.000005650 45 1 0.000000487 -0.000002425 -0.000001949 46 1 -0.000000279 0.000001638 -0.000000668 47 1 0.000000272 -0.000001272 -0.000001600 48 1 -0.000000503 0.000002816 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000035 RMS 0.000000010 Search for a local minimum. Step number 264 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 264 DE= 7.28D-12 DEPred=-2.09D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.80801817D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 -0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 0.00000 0.00000 0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 0.00000 0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 0.00000 0.00000 0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 -0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 0.00000 0.00000 0.00000 0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 -0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 -0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 0.00000 0.00000 0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 0.00000 0.00000 0.00000 0.00000 2.27513 A6 1.95736 -0.00000 0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 -0.00000 0.00000 -0.00000 -0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 0.00000 0.00000 1.90497 A11 1.93181 0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A14 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A15 1.94185 -0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 0.00000 0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 -0.00000 0.00000 -0.00000 -0.00000 1.87207 A21 1.94727 0.00000 0.00000 0.00000 0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 0.00000 0.00000 1.87717 A24 1.89522 -0.00000 0.00000 -0.00000 -0.00000 1.89522 A25 1.94495 0.00000 0.00000 -0.00000 -0.00000 1.94495 A26 1.90592 0.00000 0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 0.00000 0.00000 0.00000 0.00000 2.10556 A29 2.02893 -0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 0.00000 -0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 -0.00000 1.93099 A32 1.92000 -0.00000 0.00000 -0.00000 -0.00000 1.92000 A33 1.89966 0.00000 0.00000 -0.00000 -0.00000 1.89966 A34 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A35 1.89092 0.00000 0.00000 0.00000 0.00000 1.89092 A36 1.98158 -0.00000 0.00000 0.00000 0.00000 1.98158 A37 2.10859 -0.00000 0.00000 -0.00000 -0.00000 2.10859 A38 2.19264 0.00000 0.00000 0.00000 0.00000 2.19264 A39 2.08304 -0.00000 0.00000 -0.00000 -0.00000 2.08304 A40 2.04166 0.00000 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2.25387 -0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 -0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 -0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 -0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 -0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 0.00000 0.00000 -0.00000 -0.00000 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0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.185042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749363 -1.717567 2.571023 2 9 0 -3.569018 -1.119698 1.742118 3 9 0 -7.011752 -1.113231 -1.426498 4 8 0 -0.871377 0.273063 -1.265558 5 7 0 -2.120322 2.042577 0.712818 6 7 0 1.547395 -1.021882 0.237511 7 7 0 -1.811947 2.737049 -0.404601 8 7 0 -3.472998 3.764851 0.721320 9 7 0 8.646050 0.961575 -1.665535 10 6 0 -1.558781 -0.215592 -0.141359 11 6 0 -0.888446 -1.567471 0.262987 12 6 0 -1.430069 0.804256 1.015047 13 6 0 -3.037044 -0.461439 -0.474263 14 6 0 -0.806244 -2.524839 -0.929132 15 6 0 0.476067 -1.387622 0.873736 16 6 0 -3.968786 -0.897415 0.469187 17 6 0 -3.518177 -0.259371 -1.770196 18 6 0 2.649622 -0.972647 1.061984 19 6 0 -5.304879 -1.123484 0.181530 20 6 0 -4.850664 -0.472843 -2.110414 21 6 0 -3.111898 2.667145 1.367514 22 6 0 2.402365 -1.318580 2.368219 23 6 0 -5.723349 -0.901786 -1.122325 24 6 0 3.944633 -0.566128 0.496867 25 6 0 -2.653385 3.757818 -0.355655 26 6 0 5.123513 -0.588426 1.258152 27 6 0 4.012544 -0.142364 -0.838922 28 6 0 6.332654 -0.196542 0.708004 29 6 0 5.216847 0.251242 -1.400592 30 6 0 6.386791 0.227279 -0.628468 31 6 0 7.632062 0.631936 -1.200404 32 1 0 -1.531294 -2.011227 1.029331 33 1 0 -0.370845 1.027301 1.166607 34 1 0 -1.849748 0.411545 1.941046 35 1 0 -0.150372 -2.115435 -1.698770 36 1 0 -1.797042 -2.688992 -1.360422 37 1 0 -0.407156 -3.490124 -0.606795 38 1 0 -1.063172 1.229312 -1.327846 39 1 0 -2.812922 0.067725 -2.525796 40 1 0 -5.990691 -1.460186 0.949709 41 1 0 -5.210861 -0.312609 -3.120339 42 1 0 -3.526556 2.297230 2.294938 43 1 0 3.085492 -1.357017 3.204649 44 1 0 -2.666582 4.519256 -1.123479 45 1 0 5.103883 -0.920098 2.290981 46 1 0 3.102760 -0.125649 -1.428309 47 1 0 7.237908 -0.218659 1.305273 48 1 0 5.258027 0.578581 -2.434095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437674 0.000000 3 F 8.751018 4.678951 0.000000 4 O 4.616141 4.273542 6.296977 0.000000 5 N 5.081998 3.627418 6.201765 2.933430 0.000000 6 N 2.562442 5.333956 8.719878 3.128348 4.803017 7 N 5.937866 4.750810 6.550336 2.774373 1.351300 8 N 7.162866 4.990998 6.397779 4.786303 2.189985 9 N 9.353282 12.851135 15.796478 9.550678 11.078803 10 C 3.865292 2.899302 5.673820 1.405393 2.478764 11 C 2.834074 3.094155 6.368326 2.392552 3.840874 12 C 3.678394 2.967378 6.386946 2.407376 1.449562 13 C 5.018816 2.372477 4.138827 2.419867 2.918842 14 C 3.914421 4.091811 6.383443 2.818809 5.028329 15 C 1.750525 4.145912 7.837972 3.024907 4.305043 16 C 5.229846 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663103 18 C 2.538324 6.257450 9.977698 4.400758 5.653835 19 C 6.535784 2.334237 2.345053 4.868300 4.521904 20 C 7.404424 4.111331 2.355449 4.135805 4.663984 21 C 5.965189 3.832685 6.107914 4.205310 1.342362 22 C 1.712523 6.007410 10.152223 5.143447 5.873025 23 C 7.496821 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636232 11.137371 5.196570 6.605729 25 C 7.079829 5.387875 6.623382 4.018332 2.089938 26 C 4.704442 8.722188 12.439751 6.561248 7.726105 27 C 4.975675 8.068273 11.082551 4.920090 6.692825 28 C 6.079267 9.998235 13.545094 7.484219 8.744511 29 C 6.293516 9.431199 12.304515 6.089760 7.842794 30 C 6.767552 10.322410 13.489061 7.286219 8.801438 31 C 8.192397 11.712850 14.749170 8.511258 10.037894 32 H 2.768474 2.335638 6.072307 3.304540 4.108584 33 H 3.280481 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381661 4.951599 6.939530 2.532280 5.194759 36 H 4.783733 3.902350 5.447990 3.104774 5.175962 37 H 3.818118 4.597138 7.066981 3.848512 5.940294 38 H 5.212539 4.606711 6.393969 0.977280 2.437883 39 H 6.469521 4.494079 4.498143 2.323781 3.855951 40 H 6.937091 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458153 42 H 5.871823 3.461620 6.134079 4.881020 2.132005 43 H 2.447238 6.817464 11.111313 6.188434 6.698280 44 H 8.013488 6.389353 7.120199 4.612277 3.131186 45 H 4.435789 8.692543 12.674603 7.055235 7.966001 46 H 4.905847 7.453346 10.162612 3.997403 6.047000 47 H 6.778647 10.853219 14.536700 8.521236 9.645759 48 H 7.116990 9.911691 12.426784 6.247273 8.153918 6 7 8 9 10 6 N 0.000000 7 N 5.082032 0.000000 8 N 6.953505 2.254588 0.000000 9 N 7.612265 10.682320 12.665968 0.000000 10 C 3.231405 2.975143 4.500263 10.384960 0.000000 11 C 2.496325 4.452798 5.943368 10.050964 1.562185 12 C 3.578357 2.428357 3.609010 10.427772 1.547233 13 C 4.673094 3.425790 4.413728 11.829572 1.535099 14 C 3.026475 5.382754 7.028213 10.101645 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558258 16 C 5.522446 4.315644 4.695327 12.928533 2.577940 17 C 5.502030 3.708719 4.733292 12.225795 2.548383 18 C 1.377346 5.984839 7.748962 6.865691 4.442051 19 C 6.853256 5.239068 5.248140 14.226297 3.868046 20 C 6.837350 4.737828 5.279653 13.580013 3.844457 21 C 6.049367 2.198897 1.323978 12.262042 3.605419 22 C 2.314934 6.472795 7.941879 7.775209 4.817182 23 C 7.397790 5.390298 5.499146 14.499890 4.333219 24 C 2.453921 6.697898 8.592381 5.395663 5.551376 25 C 6.390926 1.323776 1.353400 11.713752 4.126992 26 C 3.744090 7.869188 9.650866 4.833085 6.837447 27 C 2.830056 6.511862 8.586852 4.834392 5.615302 28 C 4.878652 8.728022 10.575614 3.510943 7.937034 29 C 4.215341 7.521647 9.610482 3.512008 6.907440 30 C 5.072482 8.577200 10.561807 2.592093 7.972798 31 C 6.467294 9.708455 11.697459 1.163263 9.290396 32 H 3.329280 4.968002 6.101488 10.939752 2.143730 33 H 2.956690 2.732893 4.161227 9.451441 2.160266 34 H 4.061690 3.303249 3.920119 11.111784 2.194168 35 H 2.797759 5.289830 7.174569 9.319128 2.831704 36 H 4.064222 5.509604 6.985311 11.066973 2.767777 37 H 3.259653 6.386861 7.987361 10.143919 3.502204 38 H 3.785932 1.919978 4.054048 9.718781 1.934198 39 H 5.275933 3.553409 4.964696 11.525929 2.708999 40 H 7.584331 6.075593 5.804476 15.064481 4.730885 41 H 7.579727 5.313028 5.865509 13.991211 4.713961 42 H 6.402694 3.228132 2.152452 12.870184 4.015216 43 H 3.358863 7.333005 8.684138 7.746894 5.836771 44 H 7.093244 2.103200 2.150051 11.871249 4.960903 45 H 4.108005 8.274635 9.898256 5.633974 7.127671 46 H 2.448949 5.779045 7.937096 5.653883 4.836765 47 H 5.845273 9.672629 11.442590 3.493067 8.914846 48 H 4.844353 7.665661 9.815282 3.495149 7.235759 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072621 0.000000 15 C 1.505741 2.908205 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821711 4.490065 17 C 3.572176 3.639928 1.397055 3.632398 4.921109 18 C 3.675613 4.450108 5.912661 4.279819 2.220806 19 C 4.439442 4.407390 2.451824 4.840980 5.828230 20 C 4.746622 4.806242 2.442609 4.686518 6.173819 21 C 4.908736 2.534391 3.631224 6.127588 5.436769 22 C 3.914509 4.585309 6.196900 4.756338 2.439030 23 C 5.073314 5.090303 2.798235 5.181654 6.530931 24 C 4.941259 5.570807 7.049672 5.332997 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704334 8.343385 6.610289 4.731304 27 C 5.221574 5.827120 7.066221 5.376341 4.121957 28 C 7.363543 7.832990 9.447707 7.685378 5.978774 29 C 6.584057 7.093844 8.336229 6.648798 5.507580 30 C 7.546184 8.008579 9.450226 7.707419 6.308817 31 C 8.920648 9.330602 10.749539 9.013536 7.719387 32 H 1.094283 2.817338 2.632474 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147215 2.575828 34 H 2.767036 1.089875 2.829398 4.236647 3.128190 35 H 2.166450 4.186528 3.545137 1.090927 2.745892 36 H 2.172283 4.240318 2.699051 1.092994 3.442680 37 H 2.164430 4.703022 4.013329 1.093136 2.718928 38 H 3.222308 2.409239 2.735583 3.783997 3.750275 39 H 3.762284 3.871993 2.130501 3.646571 4.948970 40 H 5.149369 5.092272 3.427713 5.616228 6.467612 41 H 5.630706 5.713422 3.427732 5.394071 7.032030 42 H 5.101408 2.874430 3.939334 6.406800 5.623073 43 H 4.948721 5.464042 7.198743 5.796340 3.499026 44 H 6.490939 4.461332 5.036471 7.288203 6.982573 45 H 6.359234 6.877059 8.609973 6.919099 4.862493 46 H 4.568267 5.232710 6.222553 4.613633 3.713692 47 H 8.303209 8.732950 10.430740 8.661375 6.875695 48 H 7.046909 7.528488 8.586664 6.976497 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645328 6.824349 0.000000 19 C 1.385280 2.783565 8.004501 0.000000 20 C 2.759042 1.391705 8.158934 2.425417 0.000000 21 C 3.774565 4.309847 6.821770 4.537025 4.997882 22 C 6.661476 7.300768 1.373701 8.013818 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920399 7.805588 1.470261 9.271654 9.174087 25 C 4.907325 4.345871 7.246300 5.580869 5.079932 26 C 9.131694 9.162858 2.511224 10.497465 10.528286 27 C 8.122984 7.588986 2.482009 9.424346 8.960043 28 C 10.328016 10.157966 3.780524 11.686256 11.536309 29 C 9.444116 8.757737 3.762024 10.728453 10.118445 30 C 10.474147 9.982422 4.273626 11.797280 11.356352 31 C 11.819734 11.200309 5.702438 13.128431 12.564518 32 H 2.737828 3.854096 4.308105 3.968224 4.821083 33 H 4.139578 4.492887 3.624080 5.471832 5.749616 34 H 2.893106 4.123967 4.788848 4.170149 5.118786 35 H 4.556741 3.846061 4.094837 5.575700 4.996029 36 H 3.357631 3.005542 5.346653 4.139246 3.846871 37 H 4.534874 4.633543 4.297256 5.496374 5.577599 38 H 4.024287 2.904978 4.934039 5.079955 4.225499 39 H 3.352229 1.084116 6.617697 3.867615 2.148756 40 H 2.153070 3.866932 8.654785 1.083423 3.411577 41 H 3.843104 2.165849 8.928307 3.401278 1.084143 42 H 3.706035 4.802249 7.096298 4.396614 5.369702 43 H 7.580027 8.340405 2.220076 8.921441 9.592405 44 H 5.794191 4.896808 7.949796 6.364289 5.537627 45 H 9.253797 9.553514 2.745286 10.622311 10.893362 46 H 7.362260 6.631107 2.669138 8.618333 7.990167 47 H 11.258318 11.187204 4.656185 12.625491 12.564438 48 H 9.784768 8.841079 4.629541 11.014241 10.168378 21 22 23 24 25 21 C 0.000000 22 C 6.877100 0.000000 23 C 5.075061 8.853521 0.000000 24 C 7.810679 2.539041 9.808380 0.000000 25 C 2.090242 7.664849 5.632439 7.934554 0.000000 26 C 8.856223 3.028204 11.109422 1.403498 9.053968 27 C 7.969904 3.776495 9.769577 1.403040 7.738189 28 C 9.891168 4.411627 12.214527 2.425657 9.875081 29 C 9.103130 4.958788 11.004307 2.426309 8.679200 30 C 10.008095 5.219719 12.172681 2.803571 9.708960 31 C 11.232495 6.624901 13.443414 4.232401 10.783096 32 H 4.949732 4.212606 4.840848 5.688375 6.038141 33 H 3.200441 3.825928 6.132690 4.648754 3.870787 34 H 2.647583 4.610453 5.110172 6.051145 4.137416 35 H 6.406700 4.867426 5.732652 4.897984 6.524119 36 H 6.152941 5.780640 4.320495 6.397101 6.580596 37 H 7.008958 4.632463 5.935248 5.357788 7.592185 38 H 3.678262 5.671207 5.128456 5.624171 3.141222 39 H 4.690868 7.285083 3.373465 7.429859 4.283895 40 H 5.049443 8.513261 2.162546 9.985743 6.330020 41 H 5.781472 9.439145 2.145188 9.847413 5.545498 42 H 1.081154 6.944894 5.170812 8.200643 3.149823 43 H 7.614236 1.080627 9.824745 2.948849 8.471836 44 H 3.135867 8.483307 6.223465 8.496754 1.081442 45 H 9.012223 2.731841 11.352530 2.165179 9.437308 46 H 7.364665 4.040700 8.865451 2.146876 7.026031 47 H 10.744776 5.071701 13.204320 3.408799 10.789287 48 H 9.427087 5.900529 11.158084 3.409678 8.775984 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809051 6.141429 8.077005 7.520684 8.393764 33 H 5.727732 4.960278 6.829714 6.197989 7.037611 34 H 7.077617 6.511644 8.297100 7.818504 8.630002 35 H 6.236105 4.686386 7.176652 5.873424 7.026262 36 H 7.691773 6.364633 8.751150 7.605341 8.718687 37 H 6.518142 5.549336 7.615866 6.801275 7.744500 38 H 6.947418 5.280477 7.802306 6.356143 7.549513 39 H 8.816790 7.033965 9.704063 8.110298 9.394680 40 H 11.152606 10.246978 12.390320 11.578506 12.591276 41 H 11.227045 9.502897 12.162336 10.583598 11.874613 42 H 9.177452 8.521193 10.292778 9.710309 10.540657 43 H 2.921149 4.322647 4.257229 5.323290 5.301072 44 H 9.614892 8.149994 10.323726 8.968901 10.031433 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409869 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354973 3.255478 0.000000 34 H 9.991096 2.608153 1.779345 0.000000 35 H 8.268174 3.059467 4.258612 4.745710 0.000000 36 H 9.998108 2.498181 4.714949 4.529437 1.776222 37 H 9.053882 2.475425 4.853184 4.878072 1.774293 38 H 8.716662 4.034416 2.596617 3.460217 3.486849 39 H 10.543846 4.313182 4.529720 4.582422 3.541091 40 H 13.949170 4.494019 6.149578 4.651186 6.446170 41 H 13.019946 5.800369 6.602956 6.118750 5.556941 42 H 11.811239 4.913821 3.583903 2.548084 6.842509 43 H 6.635641 5.145358 4.667425 5.392689 5.923641 44 H 11.008144 6.969266 4.765359 5.189588 7.119087 45 H 4.581514 6.841630 5.918549 7.088633 6.704785 46 H 4.597874 5.574034 4.486514 6.014023 3.822993 47 H 2.675311 8.954795 7.711340 9.131641 8.198092 48 H 2.675983 8.049677 6.697059 8.348067 6.086806 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986569 4.819060 0.000000 39 H 3.160632 4.704100 2.417849 0.000000 40 H 4.943011 6.141597 6.058143 4.950946 0.000000 41 H 4.516489 6.284114 4.774293 2.499650 4.300041 42 H 6.419913 7.186388 4.509243 5.359053 4.690393 43 H 6.815655 5.592481 6.666635 8.346207 9.352673 44 H 7.264370 8.337993 3.665572 4.669480 7.148533 45 H 8.005279 6.736000 7.466488 9.319492 11.188399 46 H 5.530226 4.930932 4.381895 6.019731 9.493514 47 H 9.738521 8.532614 8.828243 10.760032 13.291488 48 H 7.848809 7.210249 6.450178 8.087620 11.922263 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.484547 7.609223 0.000000 44 H 5.814441 4.166836 9.292450 0.000000 45 H 11.663849 9.210629 2.258227 10.080934 0.000000 46 H 8.486120 7.980021 4.793836 7.413054 4.297530 47 H 13.212370 11.098775 4.705959 11.244803 2.453100 48 H 10.529139 10.123557 6.345225 8.946846 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739909 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1687132631 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2519 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3151 591. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 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 0.000000608 -0.000002868 -0.000001913 2 9 0.000000378 -0.000002054 -0.000000416 3 9 -0.000000293 0.000001368 0.000000250 4 8 -0.000000280 0.000001391 0.000000600 5 7 0.000000099 -0.000000787 0.000002755 6 7 0.000000004 -0.000000329 -0.000001343 7 7 -0.000000182 0.000000347 0.000003584 8 7 0.000000027 -0.000000890 0.000004985 9 7 -0.000000335 0.000002049 -0.000000599 10 6 -0.000000051 0.000000106 0.000000172 11 6 0.000000144 -0.000000373 -0.000001464 12 6 0.000000187 -0.000001183 0.000001254 13 6 -0.000000097 0.000000400 0.000000289 14 6 -0.000000141 0.000001028 -0.000002505 15 6 0.000000182 -0.000000901 -0.000001625 16 6 0.000000215 -0.000000608 -0.000000191 17 6 -0.000000335 0.000001853 0.000000533 18 6 0.000000364 -0.000001105 -0.000001452 19 6 -0.000000011 -0.000000372 -0.000000143 20 6 -0.000000381 0.000002198 0.000000520 21 6 0.000000220 -0.000001704 0.000003649 22 6 0.000000452 -0.000002567 -0.000001864 23 6 -0.000000168 0.000001039 0.000000367 24 6 0.000000059 -0.000000475 -0.000001365 25 6 -0.000000118 0.000000274 0.000004751 26 6 0.000000301 -0.000001271 -0.000001600 27 6 -0.000000135 0.000001016 -0.000000837 28 6 0.000000182 -0.000000588 -0.000001590 29 6 -0.000000165 0.000001679 -0.000000595 30 6 -0.000000071 0.000000840 -0.000000937 31 6 -0.000000446 0.000001467 -0.000000635 32 1 0.000000266 -0.000001231 -0.000001823 33 1 0.000000205 -0.000001329 0.000001313 34 1 0.000000379 -0.000002217 0.000000928 35 1 -0.000000287 0.000001848 -0.000002220 36 1 -0.000000204 0.000001429 -0.000002526 37 1 -0.000000015 0.000000626 -0.000003700 38 1 -0.000000283 0.000001412 0.000001658 39 1 -0.000000520 0.000002708 0.000000734 40 1 0.000000254 -0.000001236 -0.000000307 41 1 -0.000000618 0.000003298 0.000000804 42 1 0.000000386 -0.000002669 0.000003367 43 1 0.000000684 -0.000003495 -0.000002025 44 1 -0.000000355 0.000001164 0.000005658 45 1 0.000000484 -0.000002451 -0.000001931 46 1 -0.000000306 0.000001656 -0.000000671 47 1 0.000000239 -0.000001301 -0.000001608 48 1 -0.000000519 0.000002813 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000032 Search for a local minimum. Step number 265 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 265 DE= 9.09D-13 DEPred=-2.19D-12 R=-4.16D-01 Trust test=-4.16D-01 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.61048493D-12. 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=T Rises=F RFO-DIIS coefs: 0.20237 0.79763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 0.00000 2.55608 R4 2.53337 0.00000 0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 -0.00000 0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 -0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 -0.00000 2.45395 R11 2.60281 0.00000 0.00000 -0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 0.00000 -0.00000 0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 -0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 -0.00000 -0.00000 0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 -0.00000 0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 0.00000 2.06549 R23 2.05957 -0.00000 0.00000 -0.00000 0.00000 2.05957 R24 2.63772 -0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 -0.00000 0.00000 -0.00000 0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 -0.00000 2.06155 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 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-3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.339921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717553 2.571029 2 9 0 -3.569020 -1.119698 1.742118 3 9 0 -7.011749 -1.113239 -1.426504 4 8 0 -0.871376 0.273065 -1.265554 5 7 0 -2.120327 2.042579 0.712817 6 7 0 1.547396 -1.021881 0.237514 7 7 0 -1.811950 2.737050 -0.404601 8 7 0 -3.473008 3.764850 0.721314 9 7 0 8.646052 0.961565 -1.665540 10 6 0 -1.558781 -0.215590 -0.141357 11 6 0 -0.888445 -1.567467 0.262992 12 6 0 -1.430073 0.804259 1.015049 13 6 0 -3.037044 -0.461439 -0.474263 14 6 0 -0.806242 -2.524838 -0.929125 15 6 0 0.476068 -1.387616 0.873741 16 6 0 -3.968786 -0.897417 0.469186 17 6 0 -3.518174 -0.259373 -1.770197 18 6 0 2.649623 -0.972642 1.061986 19 6 0 -5.304879 -1.123488 0.181526 20 6 0 -4.850661 -0.472848 -2.110417 21 6 0 -3.111907 2.667146 1.367509 22 6 0 2.402366 -1.318568 2.368222 23 6 0 -5.723346 -0.901792 -1.122330 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653390 3.757818 -0.355658 26 6 0 5.123519 -0.588450 1.258144 27 6 0 4.012541 -0.142344 -0.838916 28 6 0 6.332660 -0.196569 0.707994 29 6 0 5.216844 0.251260 -1.400587 30 6 0 6.386793 0.227275 -0.628471 31 6 0 7.632064 0.631929 -1.200408 32 1 0 -1.531292 -2.011223 1.029337 33 1 0 -0.370850 1.027306 1.166611 34 1 0 -1.849754 0.411549 1.941048 35 1 0 -0.150372 -2.115434 -1.698764 36 1 0 -1.797040 -2.688994 -1.360414 37 1 0 -0.407152 -3.490121 -0.606787 38 1 0 -1.063172 1.229313 -1.327843 39 1 0 -2.812918 0.067723 -2.525796 40 1 0 -5.990691 -1.460191 0.949704 41 1 0 -5.210856 -0.312616 -3.120343 42 1 0 -3.526567 2.297230 2.294932 43 1 0 3.085493 -1.356999 3.204653 44 1 0 -2.666587 4.519255 -1.123483 45 1 0 5.103893 -0.920141 2.290967 46 1 0 3.102754 -0.125610 -1.428296 47 1 0 7.237918 -0.218705 1.305257 48 1 0 5.258021 0.578616 -2.434085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437676 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616138 4.273542 6.296977 0.000000 5 N 5.081995 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333959 8.719877 3.128347 4.803022 7 N 5.937862 4.750811 6.550337 2.774373 1.351300 8 N 7.162863 4.990998 6.397778 4.786302 2.189984 9 N 9.353281 12.851139 15.796476 9.550679 11.078813 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094154 6.368326 2.392552 3.840874 12 C 3.678391 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918842 14 C 3.914423 4.091809 6.383440 2.818810 5.028329 15 C 1.750525 4.145913 7.837972 3.024905 4.305044 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257454 9.977698 4.400757 5.653840 19 C 6.535786 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832684 6.107912 4.205309 1.342362 22 C 1.712523 6.007413 10.152225 5.143444 5.873026 23 C 7.496822 3.590774 1.340602 4.994238 5.001882 24 C 3.979658 7.636236 11.137371 5.196570 6.605736 25 C 7.079826 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722195 12.439753 6.561252 7.726125 27 C 4.975674 8.068273 11.082548 4.920085 6.692820 28 C 6.079267 9.998242 13.545096 7.484223 8.744530 29 C 6.293515 9.431200 12.304512 6.089756 7.842792 30 C 6.767552 10.322414 13.489060 7.286219 8.801447 31 C 8.192396 11.712854 14.749169 8.511259 10.037903 32 H 2.768475 2.335638 6.072309 3.304540 4.108583 33 H 3.280476 3.894757 7.443636 2.595155 2.073012 34 H 3.418387 2.310880 6.349140 3.355398 2.059616 35 H 4.381663 4.951597 6.939525 2.532281 5.194759 36 H 4.783734 3.902346 5.447987 3.104777 5.175962 37 H 3.818120 4.597137 7.066980 3.848512 5.940294 38 H 5.212535 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937094 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871823 3.461619 6.134075 4.881019 2.132005 43 H 2.447238 6.817468 11.111315 6.188431 6.698279 44 H 8.013484 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692553 12.674606 7.055241 7.966029 46 H 4.905847 7.453342 10.162607 3.997391 6.046982 47 H 6.778647 10.853228 14.536703 8.521242 9.645784 48 H 7.116990 9.911690 12.426779 6.247266 8.153907 6 7 8 9 10 6 N 0.000000 7 N 5.082035 0.000000 8 N 6.953510 2.254588 0.000000 9 N 7.612265 10.682328 12.665981 0.000000 10 C 3.231406 2.975143 4.500262 10.384962 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578362 2.428357 3.609010 10.427780 1.547233 13 C 4.673094 3.425791 4.413727 11.829573 1.535099 14 C 3.026473 5.382754 7.028211 10.101642 2.553336 15 C 1.298573 4.886928 6.493561 8.872161 2.558257 16 C 5.522448 4.315646 4.695327 12.928534 2.577940 17 C 5.502029 3.708720 4.733289 12.225794 2.548383 18 C 1.377346 5.984842 7.748967 6.865691 4.442052 19 C 6.853257 5.239070 5.248139 14.226298 3.868046 20 C 6.837349 4.737828 5.279650 13.580011 3.844457 21 C 6.049373 2.198897 1.323978 12.262055 3.605418 22 C 2.314934 6.472794 7.941880 7.775208 4.817181 23 C 7.397789 5.390299 5.499144 14.499889 4.333218 24 C 2.453921 6.697903 8.592390 5.395663 5.551378 25 C 6.390930 1.323776 1.353400 11.713762 4.126992 26 C 3.744089 7.869206 9.650890 4.833085 6.837453 27 C 2.830057 6.511854 8.586845 4.834392 5.615299 28 C 4.878652 8.728039 10.575639 3.510943 7.937040 29 C 4.215342 7.521641 9.610478 3.512008 6.907438 30 C 5.072482 8.577207 10.561819 2.592093 7.972801 31 C 6.467294 9.708463 11.697471 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956697 2.732893 4.161228 9.451450 2.160266 34 H 4.061696 3.303249 3.920119 11.111793 2.194169 35 H 2.797757 5.289830 7.174567 9.319126 2.831703 36 H 4.064221 5.509606 6.985309 11.066971 2.767778 37 H 3.259649 6.386862 7.987360 10.143913 3.502204 38 H 3.785932 1.919978 4.054047 9.718783 1.934198 39 H 5.275932 3.553409 4.964694 11.525927 2.708999 40 H 7.584332 6.075595 5.804476 15.064483 4.730885 41 H 7.579725 5.313029 5.865506 13.991207 4.713961 42 H 6.402701 3.228132 2.152452 12.870198 4.015215 43 H 3.358863 7.333001 8.684137 7.746893 5.836770 44 H 7.093247 2.103200 2.150051 11.871258 4.960903 45 H 4.108003 8.274661 9.898291 5.633974 7.127679 46 H 2.448951 5.779022 7.937073 5.653882 4.836757 47 H 5.845272 9.672653 11.442623 3.493067 8.914854 48 H 4.844354 7.665646 9.815267 3.495149 7.235755 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821709 4.490065 17 C 3.572176 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450113 5.912661 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908736 2.534391 3.631222 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181652 6.530931 24 C 4.941259 5.570813 7.049673 5.332995 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704350 8.343389 6.610281 4.731303 27 C 5.221575 5.827117 7.066218 5.376345 4.121958 28 C 7.363542 7.833005 9.447711 7.685371 5.978774 29 C 6.584058 7.093843 8.336227 6.648802 5.507580 30 C 7.546184 8.008587 9.450227 7.707416 6.308817 31 C 8.920648 9.330610 10.749540 9.013533 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128192 35 H 2.166450 4.186529 3.545134 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750274 39 H 3.762285 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616225 6.467612 41 H 5.630706 5.713422 3.427732 5.394070 7.032029 42 H 5.101407 2.874430 3.939331 6.406798 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359231 6.877081 8.609980 6.919085 4.862492 46 H 4.568269 5.232697 6.222546 4.613645 3.713693 47 H 8.303208 8.732969 10.430746 8.661364 6.875695 48 H 7.046910 7.528482 8.586659 6.976505 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774564 4.309845 6.821776 4.537024 4.997879 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653488 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271655 9.174086 25 C 4.907325 4.345870 7.246304 5.580869 5.079932 26 C 9.131699 9.162860 2.511223 10.497469 10.528287 27 C 8.122983 7.588982 2.482009 9.424344 8.960039 28 C 10.328020 10.157968 3.780524 11.686259 11.536309 29 C 9.444115 8.757733 3.762024 10.728451 10.118440 30 C 10.474149 9.982421 4.273626 11.797281 11.356350 31 C 11.819736 11.200307 5.702437 13.128432 12.564516 32 H 2.737829 3.854098 4.308105 3.968225 4.821085 33 H 4.139578 4.492887 3.624086 5.471832 5.749615 34 H 2.893106 4.123966 4.788855 4.170149 5.118785 35 H 4.556737 3.846057 4.094836 5.575696 4.996024 36 H 3.357628 3.005542 5.346652 4.139242 3.846870 37 H 4.534872 4.633542 4.297252 5.496373 5.577599 38 H 4.024287 2.904978 4.934039 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928306 3.401278 1.084143 42 H 3.706032 4.802246 7.096305 4.396611 5.369698 43 H 7.580029 8.340404 2.220076 8.921444 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537627 45 H 9.253805 9.553518 2.745285 10.622317 10.893364 46 H 7.362255 6.631099 2.669138 8.618328 7.990160 47 H 11.258325 11.187207 4.656185 12.625496 12.564440 48 H 9.784765 8.841073 4.629541 11.014237 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075059 8.853522 0.000000 24 C 7.810689 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934560 0.000000 26 C 8.856247 3.028204 11.109425 1.403498 9.053989 27 C 7.969900 3.776494 9.769574 1.403040 7.738181 28 C 9.891191 4.411627 12.214529 2.425657 9.875102 29 C 9.103129 4.958787 11.004304 2.426308 8.679194 30 C 10.008107 5.219718 12.172680 2.803571 9.708969 31 C 11.232507 6.624900 13.443414 4.232401 10.783105 32 H 4.949731 4.212607 4.840849 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648763 3.870787 34 H 2.647583 4.610456 5.110172 6.051153 4.137416 35 H 6.406699 4.867427 5.732647 4.897982 6.524118 36 H 6.152940 5.780640 4.320492 6.397099 6.580596 37 H 7.008957 4.632463 5.935246 5.357783 7.592185 38 H 3.678261 5.671204 5.128457 5.624172 3.141222 39 H 4.690865 7.285081 3.373465 7.429857 4.283894 40 H 5.049442 8.513264 2.162546 9.985745 6.330021 41 H 5.781469 9.439144 2.145188 9.847410 5.545497 42 H 1.081154 6.944899 5.170808 8.200654 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471833 44 H 3.135867 8.483306 6.223466 8.496759 1.081442 45 H 9.012256 2.731842 11.352534 2.165179 9.437339 46 H 7.364647 4.040699 8.865445 2.146876 7.026006 47 H 10.744808 5.071702 13.204323 3.408799 10.789317 48 H 9.427076 5.900528 11.158079 3.409678 8.775968 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141431 8.077003 7.520685 8.393764 33 H 5.727751 4.960275 6.829732 6.197989 7.037620 34 H 7.077633 6.511643 8.297116 7.818505 8.630011 35 H 6.236097 4.686392 7.176645 5.873428 7.026260 36 H 7.691766 6.364638 8.751144 7.605345 8.718685 37 H 6.518127 5.549341 7.615852 6.801278 7.744494 38 H 6.947426 5.280469 7.802314 6.356137 7.549515 39 H 8.816791 7.033959 9.704064 8.110293 9.394678 40 H 11.152611 10.246977 12.390325 11.578505 12.591278 41 H 11.227045 9.502892 12.162335 10.583593 11.874610 42 H 9.177476 8.521190 10.292802 9.710309 10.540669 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614913 8.149983 10.323747 8.968893 10.031441 45 H 1.084955 3.404730 2.130547 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354982 3.255477 0.000000 34 H 9.991105 2.608152 1.779345 0.000000 35 H 8.268172 3.059467 4.258614 4.745711 0.000000 36 H 9.998106 2.498180 4.714950 4.529436 1.776222 37 H 9.053876 2.475426 4.853185 4.878072 1.774293 38 H 8.716664 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541088 40 H 13.949172 4.494019 6.149578 4.651186 6.446166 41 H 13.019943 5.800371 6.602955 6.118750 5.556936 42 H 11.811253 4.913819 3.583904 2.548084 6.842507 43 H 6.635639 5.145359 4.667423 5.392692 5.923643 44 H 11.008153 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841626 5.918575 7.088656 6.704773 46 H 4.597874 5.574037 4.486500 6.014013 3.823007 47 H 2.675311 8.954793 7.711363 9.131661 8.198083 48 H 2.675983 8.049679 6.697053 8.348063 6.086815 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943006 6.141595 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419910 7.186387 4.509242 5.359050 4.690390 43 H 6.815656 5.592482 6.666630 8.346205 9.352676 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005266 6.735977 7.466500 9.319494 11.188406 46 H 5.530237 4.930949 4.381877 6.019722 9.493510 47 H 9.738511 8.532595 8.828254 10.760034 13.291494 48 H 7.848817 7.210258 6.450167 8.087613 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.484547 7.609226 0.000000 44 H 5.814441 4.166836 9.292446 0.000000 45 H 11.663850 9.210664 2.258231 10.080965 0.000000 46 H 8.486112 7.980005 4.793834 7.413027 4.297529 47 H 13.212371 11.098808 4.705960 11.244833 2.453100 48 H 10.529132 10.123548 6.345223 8.946827 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686373752 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3434 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3080 373. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 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 0.000000550 -0.000002859 -0.000001911 2 9 0.000000376 -0.000002053 -0.000000429 3 9 -0.000000247 0.000001373 0.000000277 4 8 -0.000000248 0.000001344 0.000000580 5 7 0.000000144 -0.000000883 0.000002779 6 7 0.000000040 -0.000000247 -0.000001304 7 7 -0.000000182 0.000000414 0.000003464 8 7 0.000000070 -0.000000933 0.000004946 9 7 -0.000000371 0.000002049 -0.000000579 10 6 -0.000000002 0.000000108 0.000000149 11 6 0.000000122 -0.000000363 -0.000001453 12 6 0.000000195 -0.000001213 0.000001276 13 6 -0.000000060 0.000000430 0.000000211 14 6 -0.000000120 0.000000992 -0.000002540 15 6 0.000000281 -0.000000954 -0.000001609 16 6 0.000000134 -0.000000654 -0.000000039 17 6 -0.000000395 0.000001847 0.000000459 18 6 0.000000231 -0.000001134 -0.000001546 19 6 0.000000029 -0.000000369 -0.000000105 20 6 -0.000000397 0.000002188 0.000000564 21 6 0.000000133 -0.000001577 0.000003690 22 6 0.000000513 -0.000002583 -0.000001859 23 6 -0.000000193 0.000001072 0.000000240 24 6 0.000000112 -0.000000471 -0.000001309 25 6 -0.000000157 0.000000290 0.000004835 26 6 0.000000267 -0.000001278 -0.000001589 27 6 -0.000000170 0.000001009 -0.000000869 28 6 0.000000135 -0.000000641 -0.000001391 29 6 -0.000000286 0.000001664 -0.000000671 30 6 -0.000000126 0.000000843 -0.000000948 31 6 -0.000000235 0.000001520 -0.000000735 32 1 0.000000252 -0.000001209 -0.000001814 33 1 0.000000224 -0.000001332 0.000001311 34 1 0.000000369 -0.000002231 0.000000942 35 1 -0.000000285 0.000001857 -0.000002216 36 1 -0.000000207 0.000001437 -0.000002521 37 1 -0.000000028 0.000000640 -0.000003691 38 1 -0.000000314 0.000001421 0.000001684 39 1 -0.000000502 0.000002705 0.000000746 40 1 0.000000239 -0.000001237 -0.000000304 41 1 -0.000000614 0.000003296 0.000000814 42 1 0.000000403 -0.000002670 0.000003368 43 1 0.000000685 -0.000003498 -0.000002024 44 1 -0.000000346 0.000001145 0.000005659 45 1 0.000000491 -0.000002427 -0.000001955 46 1 -0.000000283 0.000001640 -0.000000665 47 1 0.000000275 -0.000001278 -0.000001600 48 1 -0.000000505 0.000002813 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005659 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000011 Search for a local minimum. Step number 266 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 266 DE= -3.64D-11 DEPred=-7.34D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.21958617D-13. 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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.79630633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 -0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 R32 2.59592 0.00000 0.00000 0.00000 0.00000 2.59592 R33 2.77839 -0.00000 0.00000 0.00000 0.00000 2.77839 R34 2.62141 0.00000 0.00000 0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 -0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 0.00000 0.00000 0.00000 2.65223 R41 2.65136 -0.00000 0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R47 2.65149 0.00000 0.00000 0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 -0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 -0.00000 -0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 0.00000 0.00000 0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 -0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 0.00000 0.00000 0.00000 0.00000 1.95736 A7 1.79329 -0.00000 0.00000 0.00000 0.00000 1.79329 A8 1.79149 0.00000 0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 0.00000 -0.00000 -0.00000 1.93181 A12 1.91905 -0.00000 0.00000 -0.00000 -0.00000 1.91905 A13 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 0.00000 0.00000 1.94185 A16 1.97195 -0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 -0.00000 -0.00000 1.85471 A18 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A19 1.89994 -0.00000 0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 0.00000 0.00000 0.00000 1.87207 A21 1.94727 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04166 A41 2.15848 -0.00000 0.00000 -0.00000 -0.00000 2.15848 A42 2.13450 -0.00000 0.00000 -0.00000 -0.00000 2.13450 A43 2.05570 -0.00000 0.00000 -0.00000 -0.00000 2.05570 A44 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A45 2.00001 0.00000 0.00000 -0.00000 -0.00000 2.00001 A46 2.07678 -0.00000 0.00000 -0.00000 -0.00000 2.07678 A47 2.20639 0.00000 0.00000 0.00000 0.00000 2.20639 A48 2.04885 0.00000 0.00000 0.00000 0.00000 2.04885 A49 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A50 2.12368 0.00000 0.00000 0.00000 0.00000 2.12368 A51 2.06682 0.00000 0.00000 0.00000 0.00000 2.06682 A52 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A53 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A54 1.92750 -0.00000 0.00000 0.00000 0.00000 1.92750 A55 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A56 2.21148 0.00000 0.00000 0.00000 0.00000 2.21148 A57 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A58 2.10626 -0.00000 0.00000 -0.00000 -0.00000 2.10626 A59 2.25387 0.00000 0.00000 0.00000 0.00000 2.25387 A60 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 A61 2.08526 -0.00000 0.00000 -0.00000 -0.00000 2.08526 A62 2.12878 0.00000 0.00000 0.00000 0.00000 2.12878 A63 2.12581 0.00000 0.00000 0.00000 0.00000 2.12581 A64 2.08528 -0.00000 0.00000 -0.00000 -0.00000 2.08528 A65 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07209 A66 2.00244 0.00000 0.00000 0.00000 0.00000 2.00244 A67 2.12285 -0.00000 0.00000 -0.00000 -0.00000 2.12285 A68 2.15788 -0.00000 0.00000 -0.00000 -0.00000 2.15788 A69 2.10988 0.00000 0.00000 0.00000 0.00000 2.10988 A70 2.10136 0.00000 0.00000 0.00000 0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 -0.00000 2.07193 A72 2.11027 0.00000 0.00000 0.00000 0.00000 2.11027 A73 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A74 2.09961 0.00000 0.00000 0.00000 0.00000 2.09961 A75 2.09151 0.00000 0.00000 0.00000 0.00000 2.09151 A76 2.09911 -0.00000 0.00000 -0.00000 -0.00000 2.09911 A77 2.09256 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.13126 D48 -3.09630 0.00000 0.00000 0.00000 0.00000 -3.09629 D49 0.05106 0.00000 0.00000 0.00000 0.00000 0.05106 D50 1.12689 -0.00000 0.00000 0.00000 0.00000 1.12689 D51 -2.00894 -0.00000 0.00000 0.00000 0.00000 -2.00894 D52 -0.98570 0.00000 0.00000 0.00000 0.00000 -0.98570 D53 2.16166 0.00000 0.00000 0.00000 0.00000 2.16166 D54 1.12716 -0.00000 0.00000 -0.00000 -0.00000 1.12716 D55 -0.97565 -0.00000 0.00000 -0.00000 -0.00000 -0.97565 D56 -3.06428 -0.00000 0.00000 -0.00000 -0.00000 -3.06428 D57 -1.07144 0.00000 0.00000 0.00000 0.00000 -1.07144 D58 3.10893 0.00000 0.00000 0.00000 0.00000 3.10893 D59 1.02030 0.00000 0.00000 0.00000 0.00000 1.02030 D60 -3.11789 -0.00000 0.00000 -0.00000 -0.00000 -3.11789 D61 1.06248 -0.00000 0.00000 -0.00000 -0.00000 1.06248 D62 -1.02615 -0.00000 0.00000 -0.00000 -0.00000 -1.02615 D63 1.93419 -0.00000 0.00000 -0.00000 -0.00000 1.93419 D64 -1.23864 -0.00000 0.00000 -0.00000 -0.00000 -1.23864 D65 -2.16755 -0.00000 0.00000 -0.00000 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3.13218 D84 -0.00814 0.00000 0.00000 0.00000 0.00000 -0.00814 D85 0.00114 0.00000 0.00000 -0.00000 -0.00000 0.00114 D86 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13688 D87 3.13933 0.00000 0.00000 0.00000 0.00000 3.13933 D88 0.00131 -0.00000 0.00000 -0.00000 -0.00000 0.00131 D89 -3.05958 -0.00000 0.00000 -0.00002 -0.00002 -3.05960 D90 0.08257 -0.00000 0.00000 -0.00002 -0.00002 0.08256 D91 0.08555 -0.00000 0.00000 -0.00002 -0.00002 0.08553 D92 -3.05548 -0.00000 0.00000 -0.00002 -0.00002 -3.05550 D93 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 0.00000 0.00000 -0.00000 -0.00000 0.00372 D104 -3.13159 0.00000 0.00000 -0.00000 -0.00000 -3.13159 D105 3.13808 0.00000 0.00000 0.00000 0.00000 3.13809 D106 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 0.00000 0.00000 0.00000 3.14053 D109 -0.00194 -0.00000 0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D111 3.13347 -0.00000 0.00000 0.00000 0.00000 3.13347 D112 -0.00513 -0.00000 0.00000 0.00000 0.00000 -0.00513 D113 0.00044 -0.00000 0.00000 -0.00000 -0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 0.00000 0.00000 0.00000 3.13796 D120 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D121 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D124 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.918220D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749364 -1.717552 2.571028 2 9 0 -3.569021 -1.119702 1.742115 3 9 0 -7.011747 -1.113237 -1.426510 4 8 0 -0.871376 0.273070 -1.265551 5 7 0 -2.120330 2.042578 0.712824 6 7 0 1.547397 -1.021880 0.237512 7 7 0 -1.811952 2.737053 -0.404592 8 7 0 -3.473013 3.764846 0.721323 9 7 0 8.646054 0.961556 -1.665545 10 6 0 -1.558781 -0.215588 -0.141356 11 6 0 -0.888444 -1.567466 0.262991 12 6 0 -1.430075 0.804258 1.015052 13 6 0 -3.037043 -0.461438 -0.474263 14 6 0 -0.806241 -2.524835 -0.929129 15 6 0 0.476069 -1.387616 0.873739 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518173 -0.259368 -1.770197 18 6 0 2.649623 -0.972641 1.061985 19 6 0 -5.304879 -1.123489 0.181522 20 6 0 -4.850659 -0.472844 -2.110419 21 6 0 -3.111911 2.667141 1.367516 22 6 0 2.402366 -1.318567 2.368221 23 6 0 -5.723345 -0.901790 -1.122333 24 6 0 3.944636 -0.566128 0.496866 25 6 0 -2.653394 3.757819 -0.355648 26 6 0 5.123516 -0.588429 1.258149 27 6 0 4.012546 -0.142366 -0.838924 28 6 0 6.332658 -0.196550 0.707999 29 6 0 5.216849 0.251235 -1.400596 30 6 0 6.386794 0.227270 -0.628474 31 6 0 7.632066 0.631922 -1.200411 32 1 0 -1.531292 -2.011224 1.029335 33 1 0 -0.370851 1.027305 1.166615 34 1 0 -1.849755 0.411545 1.941050 35 1 0 -0.150372 -2.115429 -1.698767 36 1 0 -1.797039 -2.688990 -1.360417 37 1 0 -0.407151 -3.490118 -0.606793 38 1 0 -1.063172 1.229318 -1.327838 39 1 0 -2.812916 0.067730 -2.525795 40 1 0 -5.990691 -1.460194 0.949699 41 1 0 -5.210854 -0.312609 -3.120345 42 1 0 -3.526573 2.297222 2.294937 43 1 0 3.085493 -1.357000 3.204652 44 1 0 -2.666590 4.519259 -1.123470 45 1 0 5.103887 -0.920100 2.290979 46 1 0 3.102762 -0.125648 -1.428309 47 1 0 7.237913 -0.218670 1.305267 48 1 0 5.258029 0.578574 -2.434099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081992 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803024 7 N 5.937859 4.750811 6.550338 2.774373 1.351300 8 N 7.162861 4.990997 6.397775 4.786302 2.189985 9 N 9.353282 12.851142 15.796476 9.550680 11.078820 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091809 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024905 4.305045 16 C 5.229848 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400756 5.653841 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965185 3.832682 6.107910 4.205309 1.342362 22 C 1.712523 6.007414 10.152225 5.143442 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636238 11.137371 5.196569 6.605739 25 C 7.079822 5.387875 6.623381 4.018332 2.089938 26 C 4.704442 8.722195 12.439752 6.561248 7.726117 27 C 4.975675 8.068278 11.082549 4.920090 6.692837 28 C 6.079267 9.998242 13.545094 7.484219 8.744525 29 C 6.293516 9.431205 12.304512 6.089762 7.842808 30 C 6.767552 10.322417 13.489060 7.286220 8.801453 31 C 8.192397 11.712857 14.749168 8.511260 10.037910 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418384 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939523 2.532281 5.194759 36 H 4.783735 3.902345 5.447985 3.104778 5.175962 37 H 3.818123 4.597137 7.066979 3.848513 5.940294 38 H 5.212532 4.606711 6.393969 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360011 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461616 6.134072 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698278 44 H 8.013481 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692550 12.674605 7.055234 7.966011 46 H 4.905847 7.453350 10.162609 3.997403 6.047010 47 H 6.778647 10.853226 14.536701 8.521237 9.645773 48 H 7.116990 9.911696 12.426780 6.247275 8.153932 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953512 2.254588 0.000000 9 N 7.612265 10.682335 12.665992 0.000000 10 C 3.231407 2.975143 4.500262 10.384964 0.000000 11 C 2.496324 4.452799 5.943368 10.050963 1.562185 12 C 3.578364 2.428357 3.609010 10.427786 1.547233 13 C 4.673094 3.425792 4.413726 11.829574 1.535099 14 C 3.026473 5.382755 7.028211 10.101639 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928536 2.577940 17 C 5.502029 3.708721 4.733288 12.225793 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853258 5.239070 5.248137 14.226299 3.868046 20 C 6.837349 4.737829 5.279648 13.580010 3.844457 21 C 6.049375 2.198897 1.323978 12.262065 3.605417 22 C 2.314933 6.472792 7.941879 7.775209 4.817180 23 C 7.397789 5.390299 5.499142 14.499888 4.333218 24 C 2.453921 6.697905 8.592393 5.395663 5.551378 25 C 6.390932 1.323776 1.353400 11.713771 4.126992 26 C 3.744090 7.869197 9.650880 4.833086 6.837450 27 C 2.830056 6.511872 8.586866 4.834392 5.615305 28 C 4.878652 8.728032 10.575633 3.510944 7.937038 29 C 4.215341 7.521659 9.610499 3.512008 6.907443 30 C 5.072482 8.577212 10.561827 2.592093 7.972802 31 C 6.467293 9.708470 11.697481 1.163263 9.290401 32 H 3.329280 4.968003 6.101486 10.939752 2.143730 33 H 2.956699 2.732892 4.161228 9.451457 2.160266 34 H 4.061698 3.303249 3.920119 11.111798 2.194169 35 H 2.797757 5.289831 7.174567 9.319123 2.831703 36 H 4.064220 5.509607 6.985308 11.066968 2.767778 37 H 3.259648 6.386863 7.987359 10.143909 3.502204 38 H 3.785933 1.919979 4.054047 9.718787 1.934198 39 H 5.275931 3.553410 4.964693 11.525926 2.708999 40 H 7.584333 6.075595 5.804473 15.064484 4.730885 41 H 7.579724 5.313030 5.865504 13.991206 4.713961 42 H 6.402703 3.228132 2.152452 12.870208 4.015214 43 H 3.358863 7.333000 8.684137 7.746894 5.836769 44 H 7.093249 2.103200 2.150051 11.871268 4.960904 45 H 4.108005 8.274642 9.898270 5.633974 7.127674 46 H 2.448949 5.779053 7.937107 5.653882 4.836767 47 H 5.845273 9.672640 11.442610 3.493067 8.914850 48 H 4.844353 7.665674 9.815300 3.495149 7.235763 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159112 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450114 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631220 6.127586 5.436770 22 C 3.914509 4.585309 6.196900 4.756339 2.439030 23 C 5.073314 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570816 7.049673 5.332994 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171914 6.704344 8.343387 6.610285 4.731304 27 C 5.221574 5.827130 7.066222 5.376337 4.121957 28 C 7.363542 7.833001 9.447709 7.685374 5.978774 29 C 6.584057 7.093856 8.336230 6.648794 5.507580 30 C 7.546183 8.008591 9.450228 7.707414 6.308817 31 C 8.920647 9.330615 10.749541 9.013531 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829398 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149369 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623075 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490940 4.461332 5.036472 7.288204 6.982572 45 H 6.359233 6.877067 8.609975 6.919095 4.862493 46 H 4.568267 5.232719 6.222553 4.613630 3.713692 47 H 8.303208 8.732961 10.430742 8.661370 6.875695 48 H 7.046908 7.528500 8.586665 6.976493 6.137983 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309843 6.821777 4.537021 4.997877 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246305 5.580868 5.079931 26 C 9.131697 9.162857 2.511224 10.497468 10.528285 27 C 8.122986 7.588984 2.482009 9.424347 8.960040 28 C 10.328020 10.157965 3.780524 11.686259 11.536307 29 C 9.444119 8.757735 3.762024 10.728454 10.118442 30 C 10.474150 9.982421 4.273626 11.797282 11.356350 31 C 11.819738 11.200307 5.702437 13.128433 12.564515 32 H 2.737830 3.854098 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624086 5.471832 5.749615 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556737 3.846056 4.094836 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706029 4.802244 7.096307 4.396608 5.369696 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896808 7.949799 6.364289 5.537627 45 H 9.253802 9.553514 2.745286 10.622315 10.893361 46 H 7.362262 6.631104 2.669138 8.618333 7.990164 47 H 11.258323 11.187203 4.656185 12.625495 12.564437 48 H 9.784770 8.841077 4.629541 11.014241 10.168374 21 22 23 24 25 21 C 0.000000 22 C 6.877103 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810692 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934563 0.000000 26 C 8.856239 3.028204 11.109423 1.403498 9.053979 27 C 7.969918 3.776494 9.769576 1.403040 7.738201 28 C 9.891187 4.411627 12.214527 2.425657 9.875095 29 C 9.103148 4.958788 11.004306 2.426308 8.679215 30 C 10.008114 5.219719 12.172680 2.803571 9.708976 31 C 11.232516 6.624901 13.443414 4.232401 10.783114 32 H 4.949729 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825926 6.132690 4.648766 3.870787 34 H 2.647582 4.610456 5.110172 6.051155 4.137416 35 H 6.406698 4.867428 5.732646 4.897981 6.524119 36 H 6.152938 5.780641 4.320491 6.397099 6.580597 37 H 7.008956 4.632464 5.935246 5.357782 7.592185 38 H 3.678261 5.671202 5.128456 5.624172 3.141222 39 H 4.690864 7.285080 3.373465 7.429856 4.283894 40 H 5.049440 8.513265 2.162547 9.985746 6.330020 41 H 5.781467 9.439143 2.145188 9.847409 5.545497 42 H 1.081154 6.944899 5.170805 8.200658 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483304 6.223466 8.496761 1.081442 45 H 9.012237 2.731841 11.352532 2.165179 9.437318 46 H 7.364677 4.040700 8.865448 2.146876 7.026040 47 H 10.744796 5.071702 13.204321 3.408799 10.789302 48 H 9.427104 5.900529 11.158081 3.409678 8.776000 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412589 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809050 6.141429 8.077004 7.520684 8.393764 33 H 5.727744 4.960291 6.829728 6.198004 7.037626 34 H 7.077628 6.511655 8.297113 7.818516 8.630015 35 H 6.236102 4.686383 7.176648 5.873420 7.026258 36 H 7.691770 6.364631 8.751147 7.605338 8.718683 37 H 6.518135 5.549329 7.615857 6.801266 7.744491 38 H 6.947420 5.280480 7.802309 6.356147 7.549517 39 H 8.816787 7.033961 9.704060 8.110295 9.394677 40 H 11.152610 10.246980 12.390324 11.578508 12.591279 41 H 11.227042 9.502892 12.162333 10.583593 11.874609 42 H 9.177470 8.521208 10.292798 9.710327 10.540677 43 H 2.921150 4.322646 4.257229 5.323290 5.301072 44 H 9.614902 8.150004 10.323739 8.968915 10.031448 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354988 3.255476 0.000000 34 H 9.991110 2.608151 1.779345 0.000000 35 H 8.268170 3.059467 4.258615 4.745711 0.000000 36 H 9.998104 2.498180 4.714950 4.529435 1.776222 37 H 9.053872 2.475426 4.853185 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541087 40 H 13.949173 4.494020 6.149578 4.651186 6.446165 41 H 13.019941 5.800372 6.602955 6.118750 5.556935 42 H 11.811262 4.913817 3.583905 2.548084 6.842506 43 H 6.635640 5.145358 4.667422 5.392691 5.923643 44 H 11.008162 6.969266 4.765359 5.189587 7.119087 45 H 4.581514 6.841629 5.918559 7.088644 6.704783 46 H 4.597874 5.574034 4.486526 6.014032 3.822990 47 H 2.675311 8.954794 7.711353 9.131654 8.198089 48 H 2.675983 8.049677 6.697074 8.348080 6.086802 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186385 4.509242 5.359048 4.690386 43 H 6.815656 5.592483 6.666629 8.346203 9.352678 44 H 7.264373 8.337994 3.665573 4.669479 7.148534 45 H 8.005276 6.735993 7.466489 9.319490 11.188404 46 H 5.530224 4.930926 4.381898 6.019727 9.493515 47 H 9.738517 8.532605 8.828246 10.760029 13.291492 48 H 7.848806 7.210240 6.450184 8.087616 11.922264 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609227 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663848 9.210647 2.258228 10.080942 0.000000 46 H 8.486114 7.980033 4.793836 7.413063 4.297529 47 H 13.212367 11.098797 4.705959 11.244817 2.453100 48 H 10.529133 10.123575 6.345225 8.946862 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685708489 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3536 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3306 2878. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 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 0.000000544 -0.000002902 -0.000001887 2 9 0.000000400 -0.000002049 -0.000000401 3 9 -0.000000221 0.000001378 0.000000289 4 8 -0.000000264 0.000001341 0.000000586 5 7 0.000000064 -0.000000931 0.000002871 6 7 0.000000033 -0.000000325 -0.000001266 7 7 -0.000000058 0.000000517 0.000003274 8 7 0.000000176 -0.000001045 0.000004990 9 7 -0.000000362 0.000002050 -0.000000570 10 6 0.000000041 0.000000083 0.000000123 11 6 0.000000109 -0.000000359 -0.000001466 12 6 0.000000227 -0.000001301 0.000001266 13 6 -0.000000010 0.000000458 0.000000235 14 6 -0.000000117 0.000001012 -0.000002528 15 6 0.000000335 -0.000000871 -0.000001663 16 6 0.000000108 -0.000000679 -0.000000015 17 6 -0.000000449 0.000001852 0.000000394 18 6 0.000000146 -0.000001107 -0.000001625 19 6 -0.000000020 -0.000000366 -0.000000146 20 6 -0.000000395 0.000002180 0.000000593 21 6 -0.000000002 -0.000001389 0.000003719 22 6 0.000000550 -0.000002571 -0.000001825 23 6 -0.000000193 0.000001074 0.000000228 24 6 0.000000147 -0.000000483 -0.000001283 25 6 -0.000000244 0.000000244 0.000004880 26 6 0.000000281 -0.000001288 -0.000001591 27 6 -0.000000178 0.000001016 -0.000000860 28 6 0.000000148 -0.000000636 -0.000001452 29 6 -0.000000234 0.000001693 -0.000000666 30 6 -0.000000100 0.000000848 -0.000000923 31 6 -0.000000311 0.000001498 -0.000000730 32 1 0.000000230 -0.000001220 -0.000001810 33 1 0.000000225 -0.000001301 0.000001312 34 1 0.000000355 -0.000002231 0.000000956 35 1 -0.000000291 0.000001853 -0.000002208 36 1 -0.000000214 0.000001433 -0.000002527 37 1 -0.000000025 0.000000638 -0.000003690 38 1 -0.000000299 0.000001444 0.000001686 39 1 -0.000000501 0.000002698 0.000000751 40 1 0.000000244 -0.000001235 -0.000000303 41 1 -0.000000606 0.000003295 0.000000821 42 1 0.000000427 -0.000002688 0.000003347 43 1 0.000000691 -0.000003497 -0.000002008 44 1 -0.000000332 0.000001121 0.000005656 45 1 0.000000486 -0.000002450 -0.000001962 46 1 -0.000000292 0.000001664 -0.000000660 47 1 0.000000267 -0.000001302 -0.000001610 48 1 -0.000000514 0.000002835 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005656 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000037 Search for a local minimum. Step number 267 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 267 Trust test= 0.00D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.29365401D-12. 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=T Rises=F RFO-DIIS coefs: 0.10138 0.89862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 0.00000 0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 0.00000 0.00000 -0.00000 0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 -0.00000 0.00000 -0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 -0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 -0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 0.00000 0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 -0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06573 0.00000 0.00000 -0.00000 0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 -0.00000 2.59592 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 -0.00000 -0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 -0.00000 0.00000 -0.00000 2.04737 R36 2.61977 -0.00000 0.00000 -0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 -0.00000 -0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 -0.00000 -0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 -0.00000 -0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 -0.00000 -0.00000 0.00000 -0.00000 2.04990 R49 2.64934 -0.00000 0.00000 -0.00000 0.00000 2.64934 R50 2.05014 -0.00000 -0.00000 0.00000 -0.00000 2.05014 R51 2.70010 -0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 0.00000 1.87047 A3 2.09761 -0.00000 -0.00000 0.00000 -0.00000 2.09761 A4 1.91002 -0.00000 0.00000 -0.00000 0.00000 1.91002 A5 2.27513 0.00000 0.00000 -0.00000 0.00000 2.27513 A6 1.95736 0.00000 -0.00000 0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 -0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A10 1.90497 -0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 0.00000 0.00000 0.00000 0.00000 1.93181 A12 1.91905 0.00000 0.00000 -0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 -0.00000 -0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 -0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 -0.00000 1.89994 A20 1.87207 -0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 -0.00000 0.00000 -0.00000 1.89235 A23 1.87717 0.00000 0.00000 -0.00000 0.00000 1.87717 A24 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A25 1.94495 0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 -0.00000 -0.00000 0.00000 0.00000 1.90592 A27 2.14868 -0.00000 -0.00000 0.00000 0.00000 2.14868 A28 2.10556 0.00000 0.00000 -0.00000 0.00000 2.10556 A29 2.02893 -0.00000 -0.00000 0.00000 -0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 -0.00000 1.92506 A31 1.93099 0.00000 0.00000 -0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 -0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.554953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717549 2.571031 2 9 0 -3.569022 -1.119700 1.742116 3 9 0 -7.011747 -1.113240 -1.426509 4 8 0 -0.871376 0.273068 -1.265552 5 7 0 -2.120330 2.042579 0.712820 6 7 0 1.547397 -1.021880 0.237514 7 7 0 -1.811952 2.737052 -0.404597 8 7 0 -3.473013 3.764848 0.721316 9 7 0 8.646053 0.961559 -1.665544 10 6 0 -1.558781 -0.215588 -0.141355 11 6 0 -0.888444 -1.567466 0.262993 12 6 0 -1.430075 0.804260 1.015051 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524836 -0.929125 15 6 0 0.476069 -1.387615 0.873741 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518172 -0.259371 -1.770197 18 6 0 2.649624 -0.972641 1.061986 19 6 0 -5.304879 -1.123489 0.181523 20 6 0 -4.850658 -0.472847 -2.110419 21 6 0 -3.111912 2.667143 1.367511 22 6 0 2.402367 -1.318564 2.368223 23 6 0 -5.723345 -0.901793 -1.122333 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653393 3.757818 -0.355654 26 6 0 5.123519 -0.588447 1.258144 27 6 0 4.012542 -0.142348 -0.838918 28 6 0 6.332661 -0.196568 0.707994 29 6 0 5.216845 0.251254 -1.400590 30 6 0 6.386794 0.227271 -0.628474 31 6 0 7.632066 0.631924 -1.200411 32 1 0 -1.531292 -2.011222 1.029338 33 1 0 -0.370852 1.027307 1.166614 34 1 0 -1.849756 0.411548 1.941049 35 1 0 -0.150372 -2.115431 -1.698764 36 1 0 -1.797039 -2.688992 -1.360413 37 1 0 -0.407150 -3.490119 -0.606787 38 1 0 -1.063172 1.229316 -1.327840 39 1 0 -2.812916 0.067725 -2.525795 40 1 0 -5.990691 -1.460193 0.949700 41 1 0 -5.210853 -0.312614 -3.120345 42 1 0 -3.526573 2.297226 2.294933 43 1 0 3.085493 -1.356995 3.204654 44 1 0 -2.666589 4.519257 -1.123478 45 1 0 5.103893 -0.920134 2.290968 46 1 0 3.102755 -0.125616 -1.428299 47 1 0 7.237919 -0.218701 1.305257 48 1 0 5.258023 0.578607 -2.434089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437678 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081993 3.627418 6.201764 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803025 7 N 5.937859 4.750811 6.550338 2.774373 1.351300 8 N 7.162861 4.990997 6.397776 4.786302 2.189984 9 N 9.353282 12.851142 15.796475 9.550679 11.078819 10 C 3.865289 2.899302 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372477 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400756 5.653841 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965186 3.832683 6.107910 4.205308 1.342362 22 C 1.712523 6.007415 10.152225 5.143442 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636238 11.137371 5.196569 6.605740 25 C 7.079823 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722197 12.439753 6.561251 7.726126 27 C 4.975674 8.068275 11.082547 4.920085 6.692826 28 C 6.079267 9.998245 13.545095 7.484222 8.744533 29 C 6.293516 9.431202 12.304511 6.089757 7.842798 30 C 6.767552 10.322417 13.489059 7.286219 8.801452 31 C 8.192397 11.712856 14.749168 8.511259 10.037909 32 H 2.768475 2.335639 6.072310 3.304540 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939523 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104779 5.175962 37 H 3.818122 4.597137 7.066979 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937096 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871822 3.461617 6.134072 4.881018 2.132005 43 H 2.447238 6.817470 11.111316 6.188429 6.698278 44 H 8.013481 6.389354 7.120200 4.612277 3.131186 45 H 4.435788 8.692555 12.674607 7.055239 7.966029 46 H 4.905847 7.453344 10.162606 3.997393 6.046989 47 H 6.778647 10.853230 14.536702 8.521241 9.645786 48 H 7.116990 9.911692 12.426778 6.247268 8.153915 6 7 8 9 10 6 N 0.000000 7 N 5.082037 0.000000 8 N 6.953513 2.254588 0.000000 9 N 7.612265 10.682333 12.665989 0.000000 10 C 3.231407 2.975143 4.500262 10.384964 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578364 2.428357 3.609010 10.427785 1.547233 13 C 4.673094 3.425792 4.413726 11.829574 1.535099 14 C 3.026472 5.382755 7.028211 10.101640 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695325 12.928536 2.577940 17 C 5.502028 3.708721 4.733288 12.225793 2.548383 18 C 1.377346 5.984843 7.748969 6.865691 4.442052 19 C 6.853257 5.239070 5.248137 14.226299 3.868046 20 C 6.837349 4.737829 5.279649 13.580010 3.844457 21 C 6.049376 2.198897 1.323978 12.262063 3.605417 22 C 2.314934 6.472792 7.941880 7.775208 4.817181 23 C 7.397789 5.390300 5.499142 14.499888 4.333218 24 C 2.453921 6.697905 8.592394 5.395663 5.551378 25 C 6.390932 1.323776 1.353400 11.713769 4.126992 26 C 3.744089 7.869207 9.650892 4.833086 6.837453 27 C 2.830057 6.511859 8.586853 4.834392 5.615301 28 C 4.878652 8.728041 10.575643 3.510943 7.937040 29 C 4.215342 7.521648 9.610487 3.512008 6.907440 30 C 5.072482 8.577211 10.561826 2.592093 7.972802 31 C 6.467294 9.708468 11.697479 1.163263 9.290400 32 H 3.329280 4.968003 6.101487 10.939752 2.143730 33 H 2.956700 2.732892 4.161228 9.451456 2.160266 34 H 4.061699 3.303249 3.920119 11.111798 2.194169 35 H 2.797757 5.289831 7.174567 9.319124 2.831703 36 H 4.064220 5.509607 6.985308 11.066969 2.767778 37 H 3.259647 6.386862 7.987359 10.143910 3.502204 38 H 3.785933 1.919979 4.054047 9.718785 1.934198 39 H 5.275931 3.553409 4.964693 11.525925 2.708999 40 H 7.584332 6.075595 5.804474 15.064484 4.730885 41 H 7.579724 5.313030 5.865505 13.991205 4.713961 42 H 6.402704 3.228132 2.152452 12.870207 4.015214 43 H 3.358863 7.332999 8.684137 7.746893 5.836769 44 H 7.093249 2.103200 2.150051 11.871265 4.960903 45 H 4.108003 8.274660 9.898291 5.633974 7.127679 46 H 2.448951 5.779029 7.937082 5.653882 4.836759 47 H 5.845272 9.672654 11.442626 3.493067 8.914854 48 H 4.844354 7.665655 9.815278 3.495149 7.235757 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632396 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570816 7.049673 5.332994 3.584387 25 C 5.644150 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704351 8.343389 6.610280 4.731303 27 C 5.221574 5.827122 7.066219 5.376343 4.121958 28 C 7.363542 7.833008 9.447711 7.685370 5.978774 29 C 6.584058 7.093849 8.336228 6.648799 5.507580 30 C 7.546183 8.008591 9.450228 7.707415 6.308817 31 C 8.920648 9.330614 10.749540 9.013531 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240318 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409238 2.735583 3.783999 3.750273 39 H 3.762284 3.871992 2.130501 3.646570 4.948968 40 H 5.149369 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490940 4.461331 5.036472 7.288204 6.982572 45 H 6.359231 6.877081 8.609979 6.919086 4.862492 46 H 4.568268 5.232703 6.222547 4.613641 3.713693 47 H 8.303207 8.732971 10.430746 8.661364 6.875695 48 H 7.046910 7.528488 8.586660 6.976501 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371706 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158932 2.425417 0.000000 21 C 3.774562 4.309843 6.821779 4.537022 4.997877 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271656 9.174085 25 C 4.907325 4.345870 7.246305 5.580869 5.079932 26 C 9.131700 9.162859 2.511223 10.497469 10.528286 27 C 8.122984 7.588982 2.482009 9.424345 8.960038 28 C 10.328021 10.157967 3.780524 11.686260 11.536308 29 C 9.444116 8.757733 3.762024 10.728452 10.118439 30 C 10.474150 9.982420 4.273626 11.797282 11.356349 31 C 11.819737 11.200307 5.702437 13.128432 12.564515 32 H 2.737830 3.854098 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357626 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297251 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079955 4.225499 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928304 3.401278 1.084143 42 H 3.706030 4.802244 7.096309 4.396608 5.369696 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896808 7.949799 6.364289 5.537627 45 H 9.253805 9.553517 2.745285 10.622318 10.893363 46 H 7.362256 6.631099 2.669138 8.618329 7.990160 47 H 11.258326 11.187206 4.656185 12.625497 12.564439 48 H 9.784766 8.841072 4.629541 11.014238 10.168370 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075057 8.853523 0.000000 24 C 7.810693 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934563 0.000000 26 C 8.856250 3.028204 11.109424 1.403498 9.053990 27 C 7.969907 3.776494 9.769574 1.403040 7.738187 28 C 9.891196 4.411627 12.214528 2.425657 9.875104 29 C 9.103137 4.958787 11.004304 2.426308 8.679202 30 C 10.008114 5.219718 12.172680 2.803571 9.708974 31 C 11.232515 6.624900 13.443413 4.232401 10.783112 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648766 3.870787 34 H 2.647583 4.610457 5.110172 6.051156 4.137416 35 H 6.406698 4.867428 5.732645 4.897981 6.524118 36 H 6.152938 5.780641 4.320491 6.397099 6.580597 37 H 7.008956 4.632464 5.935246 5.357781 7.592185 38 H 3.678261 5.671202 5.128457 5.624172 3.141222 39 H 4.690864 7.285080 3.373465 7.429856 4.283894 40 H 5.049440 8.513265 2.162547 9.985746 6.330020 41 H 5.781467 9.439144 2.145188 9.847409 5.545497 42 H 1.081154 6.944900 5.170805 8.200659 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471832 44 H 3.135867 8.483304 6.223466 8.496761 1.081442 45 H 9.012257 2.731842 11.352534 2.165179 9.437338 46 H 7.364655 4.040699 8.865444 2.146876 7.026015 47 H 10.744811 5.071702 13.204323 3.408799 10.789318 48 H 9.427086 5.900528 11.158078 3.409678 8.775978 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718414 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727753 4.960282 6.829735 6.197996 7.037625 34 H 7.077635 6.511648 8.297119 7.818510 8.630015 35 H 6.236097 4.686390 7.176645 5.873426 7.026259 36 H 7.691766 6.364636 8.751143 7.605343 8.718684 37 H 6.518127 5.549337 7.615851 6.801274 7.744491 38 H 6.947426 5.280472 7.802314 6.356140 7.549516 39 H 8.816789 7.033958 9.704062 8.110292 9.394676 40 H 11.152612 10.246978 12.390326 11.578506 12.591279 41 H 11.227043 9.502890 12.162333 10.583591 11.874608 42 H 9.177480 8.521197 10.292807 9.710317 10.540677 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614913 8.149990 10.323749 8.968901 10.031446 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354988 3.255476 0.000000 34 H 9.991110 2.608151 1.779345 0.000000 35 H 8.268171 3.059467 4.258616 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529435 1.776222 37 H 9.053873 2.475426 4.853185 4.878072 1.774293 38 H 8.716666 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541087 40 H 13.949173 4.494020 6.149578 4.651186 6.446164 41 H 13.019941 5.800372 6.602955 6.118750 5.556934 42 H 11.811261 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667422 5.392692 5.923644 44 H 11.008159 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918575 7.088657 6.704774 46 H 4.597874 5.574036 4.486508 6.014019 3.823003 47 H 2.675311 8.954793 7.711365 9.131664 8.198083 48 H 2.675983 8.049679 6.697061 8.348069 6.086812 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943004 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666628 8.346203 9.352678 44 H 7.264373 8.337993 3.665573 4.669479 7.148534 45 H 8.005267 6.735978 7.466498 9.319493 11.188407 46 H 5.530234 4.930943 4.381881 6.019722 9.493511 47 H 9.738511 8.532594 8.828253 10.760032 13.291495 48 H 7.848814 7.210253 6.450171 8.087612 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814442 4.166836 9.292444 0.000000 45 H 11.663849 9.210666 2.258231 10.080963 0.000000 46 H 8.486111 7.980014 4.793834 7.413036 4.297529 47 H 13.212369 11.098812 4.705960 11.244834 2.453100 48 H 10.529130 10.123558 6.345223 8.946837 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685955478 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2309 1074. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 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 0.000000588 -0.000002848 -0.000001985 2 9 0.000000379 -0.000002047 -0.000000441 3 9 -0.000000278 0.000001368 0.000000267 4 8 -0.000000259 0.000001366 0.000000577 5 7 0.000000086 -0.000000868 0.000002795 6 7 0.000000109 -0.000000235 -0.000001379 7 7 -0.000000157 0.000000319 0.000003578 8 7 0.000000023 -0.000000883 0.000004972 9 7 -0.000000334 0.000002061 -0.000000587 10 6 -0.000000061 0.000000086 0.000000200 11 6 0.000000081 -0.000000331 -0.000001466 12 6 0.000000169 -0.000001152 0.000001284 13 6 -0.000000119 0.000000399 0.000000216 14 6 -0.000000124 0.000000982 -0.000002533 15 6 0.000000123 -0.000001011 -0.000001495 16 6 0.000000129 -0.000000639 -0.000000161 17 6 -0.000000299 0.000001844 0.000000580 18 6 0.000000309 -0.000001133 -0.000001453 19 6 0.000000102 -0.000000361 -0.000000073 20 6 -0.000000422 0.000002191 0.000000530 21 6 0.000000282 -0.000001688 0.000003654 22 6 0.000000502 -0.000002583 -0.000001863 23 6 -0.000000195 0.000001058 0.000000306 24 6 0.000000088 -0.000000467 -0.000001352 25 6 -0.000000185 0.000000330 0.000004776 26 6 0.000000274 -0.000001282 -0.000001585 27 6 -0.000000144 0.000001016 -0.000000863 28 6 0.000000171 -0.000000629 -0.000001418 29 6 -0.000000284 0.000001665 -0.000000663 30 6 -0.000000121 0.000000846 -0.000000939 31 6 -0.000000317 0.000001491 -0.000000717 32 1 0.000000277 -0.000001199 -0.000001835 33 1 0.000000198 -0.000001327 0.000001314 34 1 0.000000396 -0.000002216 0.000000911 35 1 -0.000000280 0.000001856 -0.000002225 36 1 -0.000000194 0.000001438 -0.000002519 37 1 -0.000000025 0.000000635 -0.000003692 38 1 -0.000000288 0.000001422 0.000001661 39 1 -0.000000512 0.000002703 0.000000733 40 1 0.000000234 -0.000001235 -0.000000320 41 1 -0.000000625 0.000003301 0.000000785 42 1 0.000000402 -0.000002657 0.000003352 43 1 0.000000679 -0.000003494 -0.000002038 44 1 -0.000000346 0.000001161 0.000005639 45 1 0.000000489 -0.000002427 -0.000001940 46 1 -0.000000279 0.000001641 -0.000000670 47 1 0.000000262 -0.000001277 -0.000001601 48 1 -0.000000506 0.000002810 -0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000014 Search for a local minimum. Step number 268 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 268 DE= -3.82D-11 DEPred=-7.55D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.46427382D-13. 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: 0.88167 0.11833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 -0.00000 -0.00000 0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 -0.00000 -0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 0.00000 0.00000 0.00000 0.00000 2.65581 R6 1.84679 0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 -0.00000 -0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 -0.00000 -0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 -0.00000 -0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 0.00000 0.00000 0.00000 0.00000 2.45395 R11 2.60281 0.00000 0.00000 0.00000 0.00000 2.60281 R12 2.50157 0.00000 0.00000 0.00000 0.00000 2.50157 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.178500D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717548 2.571030 2 9 0 -3.569021 -1.119701 1.742116 3 9 0 -7.011747 -1.113241 -1.426510 4 8 0 -0.871376 0.273069 -1.265551 5 7 0 -2.120331 2.042579 0.712821 6 7 0 1.547397 -1.021880 0.237514 7 7 0 -1.811953 2.737053 -0.404596 8 7 0 -3.473014 3.764847 0.721317 9 7 0 8.646054 0.961556 -1.665545 10 6 0 -1.558781 -0.215588 -0.141355 11 6 0 -0.888444 -1.567465 0.262993 12 6 0 -1.430076 0.804260 1.015052 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806241 -2.524835 -0.929126 15 6 0 0.476069 -1.387614 0.873741 16 6 0 -3.968786 -0.897418 0.469184 17 6 0 -3.518173 -0.259371 -1.770197 18 6 0 2.649624 -0.972640 1.061986 19 6 0 -5.304878 -1.123490 0.181523 20 6 0 -4.850659 -0.472847 -2.110419 21 6 0 -3.111913 2.667143 1.367512 22 6 0 2.402367 -1.318564 2.368223 23 6 0 -5.723344 -0.901793 -1.122333 24 6 0 3.944636 -0.566128 0.496867 25 6 0 -2.653395 3.757819 -0.355653 26 6 0 5.123519 -0.588445 1.258144 27 6 0 4.012543 -0.142351 -0.838919 28 6 0 6.332661 -0.196566 0.707994 29 6 0 5.216847 0.251251 -1.400591 30 6 0 6.386795 0.227270 -0.628474 31 6 0 7.632066 0.631921 -1.200411 32 1 0 -1.531291 -2.011222 1.029337 33 1 0 -0.370852 1.027308 1.166615 34 1 0 -1.849757 0.411548 1.941050 35 1 0 -0.150372 -2.115430 -1.698764 36 1 0 -1.797039 -2.688992 -1.360413 37 1 0 -0.407150 -3.490118 -0.606788 38 1 0 -1.063172 1.229317 -1.327840 39 1 0 -2.812916 0.067727 -2.525795 40 1 0 -5.990691 -1.460195 0.949700 41 1 0 -5.210853 -0.312613 -3.120345 42 1 0 -3.526575 2.297225 2.294933 43 1 0 3.085493 -1.356994 3.204654 44 1 0 -2.666591 4.519257 -1.123477 45 1 0 5.103892 -0.920130 2.290970 46 1 0 3.102757 -0.125621 -1.428300 47 1 0 7.237918 -0.218698 1.305258 48 1 0 5.258024 0.578601 -2.434090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751021 4.678951 0.000000 4 O 4.616136 4.273542 6.296977 0.000000 5 N 5.081992 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333961 8.719877 3.128347 4.803025 7 N 5.937858 4.750811 6.550338 2.774373 1.351300 8 N 7.162861 4.990997 6.397775 4.786302 2.189984 9 N 9.353282 12.851142 15.796476 9.550680 11.078821 10 C 3.865289 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678389 2.967379 6.386946 2.407376 1.449562 13 C 5.018815 2.372476 4.138827 2.419867 2.918841 14 C 3.914424 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145915 7.837973 3.024904 4.305045 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259745 3.616504 3.612793 2.746578 3.663102 18 C 2.538324 6.257456 9.977698 4.400756 5.653842 19 C 6.535787 2.334238 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663983 21 C 5.965185 3.832683 6.107910 4.205308 1.342362 22 C 1.712523 6.007415 10.152225 5.143442 5.873025 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636238 11.137371 5.196570 6.605741 25 C 7.079822 5.387875 6.623382 4.018331 2.089938 26 C 4.704442 8.722197 12.439753 6.561251 7.726126 27 C 4.975674 8.068276 11.082548 4.920087 6.692829 28 C 6.079267 9.998245 13.545095 7.484222 8.744533 29 C 6.293516 9.431203 12.304511 6.089759 7.842802 30 C 6.767552 10.322417 13.489060 7.286220 8.801454 31 C 8.192397 11.712857 14.749168 8.511260 10.037911 32 H 2.768475 2.335638 6.072310 3.304540 4.108583 33 H 3.280473 3.894757 7.443636 2.595155 2.073012 34 H 3.418385 2.310880 6.349140 3.355398 2.059616 35 H 4.381665 4.951596 6.939522 2.532281 5.194759 36 H 4.783735 3.902344 5.447985 3.104779 5.175962 37 H 3.818123 4.597136 7.066979 3.848513 5.940294 38 H 5.212532 4.606712 6.393970 0.977280 2.437883 39 H 6.469519 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871821 3.461617 6.134072 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188429 6.698278 44 H 8.013481 6.389354 7.120199 4.612277 3.131186 45 H 4.435789 8.692554 12.674607 7.055239 7.966028 46 H 4.905847 7.453346 10.162607 3.997395 6.046994 47 H 6.778647 10.853230 14.536702 8.521241 9.645786 48 H 7.116990 9.911693 12.426779 6.247270 8.153920 6 7 8 9 10 6 N 0.000000 7 N 5.082038 0.000000 8 N 6.953514 2.254588 0.000000 9 N 7.612265 10.682335 12.665993 0.000000 10 C 3.231407 2.975143 4.500261 10.384965 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578365 2.428357 3.609010 10.427787 1.547233 13 C 4.673095 3.425792 4.413725 11.829575 1.535099 14 C 3.026472 5.382755 7.028211 10.101640 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522449 4.315646 4.695325 12.928536 2.577940 17 C 5.502029 3.708720 4.733288 12.225794 2.548383 18 C 1.377346 5.984843 7.748970 6.865691 4.442053 19 C 6.853258 5.239070 5.248137 14.226300 3.868046 20 C 6.837349 4.737829 5.279648 13.580011 3.844457 21 C 6.049376 2.198897 1.323978 12.262066 3.605417 22 C 2.314933 6.472792 7.941880 7.775208 4.817181 23 C 7.397789 5.390300 5.499142 14.499889 4.333218 24 C 2.453921 6.697906 8.592395 5.395663 5.551379 25 C 6.390932 1.323776 1.353400 11.713772 4.126992 26 C 3.744089 7.869206 9.650892 4.833085 6.837453 27 C 2.830057 6.511863 8.586856 4.834392 5.615302 28 C 4.878652 8.728041 10.575643 3.510943 7.937041 29 C 4.215342 7.521651 9.610491 3.512008 6.907441 30 C 5.072482 8.577213 10.561828 2.592093 7.972803 31 C 6.467294 9.708470 11.697482 1.163263 9.290401 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956701 2.732892 4.161228 9.451458 2.160266 34 H 4.061700 3.303249 3.920119 11.111799 2.194169 35 H 2.797757 5.289831 7.174566 9.319123 2.831703 36 H 4.064220 5.509607 6.985308 11.066969 2.767778 37 H 3.259647 6.386862 7.987359 10.143908 3.502204 38 H 3.785933 1.919979 4.054047 9.718787 1.934199 39 H 5.275931 3.553409 4.964692 11.525926 2.708999 40 H 7.584332 6.075595 5.804474 15.064484 4.730885 41 H 7.579724 5.313030 5.865504 13.991206 4.713961 42 H 6.402704 3.228132 2.152452 12.870210 4.015214 43 H 3.358863 7.332999 8.684137 7.746893 5.836769 44 H 7.093250 2.103200 2.150051 11.871269 4.960903 45 H 4.108004 8.274658 9.898290 5.633974 7.127679 46 H 2.448951 5.779034 7.937088 5.653882 4.836761 47 H 5.845273 9.672654 11.442626 3.493067 8.914854 48 H 4.844354 7.665660 9.815284 3.495149 7.235759 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530295 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908207 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921108 18 C 3.675613 4.450115 5.912662 4.279817 2.220806 19 C 4.439442 4.407390 2.451824 4.840976 5.828231 20 C 4.746622 4.806241 2.442609 4.686515 6.173819 21 C 4.908735 2.534391 3.631220 6.127585 5.436771 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570817 7.049674 5.332993 3.584387 25 C 5.644149 3.478340 4.238323 6.573628 6.146579 26 C 6.171913 6.704351 8.343389 6.610281 4.731303 27 C 5.221574 5.827124 7.066220 5.376342 4.121958 28 C 7.363542 7.833008 9.447711 7.685370 5.978774 29 C 6.584058 7.093851 8.336229 6.648798 5.507580 30 C 7.546183 8.008592 9.450229 7.707414 6.308817 31 C 8.920648 9.330616 10.749541 9.013531 7.719387 32 H 1.094284 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128194 35 H 2.166450 4.186529 3.545132 1.090927 2.745893 36 H 2.172283 4.240319 2.699049 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783999 3.750273 39 H 3.762285 3.871992 2.130501 3.646571 4.948968 40 H 5.149368 5.092272 3.427713 5.616223 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101406 2.874430 3.939329 6.406796 5.623076 43 H 4.948722 5.464040 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036471 7.288203 6.982572 45 H 6.359232 6.877080 8.609979 6.919087 4.862492 46 H 4.568268 5.232706 6.222548 4.613639 3.713692 47 H 8.303208 8.732971 10.430746 8.661365 6.875695 48 H 7.046910 7.528491 8.586661 6.976500 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645331 6.824348 0.000000 19 C 1.385280 2.783565 8.004504 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774562 4.309843 6.821779 4.537022 4.997877 22 C 6.661479 7.300767 1.373701 8.013822 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920402 7.805587 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246306 5.580869 5.079931 26 C 9.131700 9.162859 2.511223 10.497469 10.528286 27 C 8.122985 7.588982 2.482009 9.424345 8.960038 28 C 10.328022 10.157967 3.780524 11.686260 11.536309 29 C 9.444117 8.757734 3.762024 10.728452 10.118440 30 C 10.474150 9.982421 4.273626 11.797282 11.356350 31 C 11.819738 11.200307 5.702437 13.128433 12.564515 32 H 2.737830 3.854098 4.308105 3.968226 4.821086 33 H 4.139578 4.492887 3.624088 5.471832 5.749615 34 H 2.893106 4.123966 4.788857 4.170149 5.118786 35 H 4.556736 3.846055 4.094836 5.575694 4.996022 36 H 3.357626 3.005542 5.346652 4.139239 3.846869 37 H 4.534872 4.633542 4.297251 5.496372 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617694 3.867615 2.148756 40 H 2.153070 3.866932 8.654788 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802243 7.096309 4.396608 5.369695 43 H 7.580030 8.340403 2.220076 8.921445 9.592404 44 H 5.794191 4.896807 7.949800 6.364289 5.537627 45 H 9.253805 9.553517 2.745285 10.622317 10.893363 46 H 7.362258 6.631100 2.669138 8.618330 7.990161 47 H 11.258326 11.187206 4.656185 12.625497 12.564439 48 H 9.784767 8.841074 4.629541 11.014239 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075057 8.853522 0.000000 24 C 7.810694 2.539041 9.808380 0.000000 25 C 2.090242 7.664847 5.632439 7.934565 0.000000 26 C 8.856250 3.028204 11.109424 1.403498 9.053990 27 C 7.969910 3.776494 9.769575 1.403040 7.738191 28 C 9.891196 4.411627 12.214528 2.425657 9.875105 29 C 9.103140 4.958788 11.004304 2.426308 8.679206 30 C 10.008116 5.219718 12.172680 2.803571 9.708977 31 C 11.232517 6.624900 13.443414 4.232401 10.783115 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825927 6.132690 4.648768 3.870787 34 H 2.647583 4.610457 5.110172 6.051157 4.137416 35 H 6.406698 4.867428 5.732644 4.897981 6.524118 36 H 6.152938 5.780641 4.320491 6.397098 6.580596 37 H 7.008956 4.632464 5.935246 5.357780 7.592185 38 H 3.678261 5.671202 5.128457 5.624173 3.141222 39 H 4.690864 7.285080 3.373465 7.429857 4.283893 40 H 5.049440 8.513265 2.162547 9.985746 6.330020 41 H 5.781467 9.439144 2.145188 9.847409 5.545496 42 H 1.081154 6.944900 5.170805 8.200660 3.149823 43 H 7.614237 1.080627 9.824747 2.948849 8.471832 44 H 3.135867 8.483304 6.223466 8.496763 1.081442 45 H 9.012256 2.731842 11.352534 2.165179 9.437336 46 H 7.364660 4.040699 8.865445 2.146876 7.026020 47 H 10.744811 5.071702 13.204323 3.408799 10.789318 48 H 9.427091 5.900528 11.158079 3.409678 8.775983 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727753 4.960285 6.829736 6.197999 7.037627 34 H 7.077635 6.511650 8.297119 7.818513 8.630017 35 H 6.236098 4.686388 7.176645 5.873425 7.026258 36 H 7.691766 6.364635 8.751143 7.605342 8.718683 37 H 6.518127 5.549335 7.615851 6.801272 7.744490 38 H 6.947426 5.280474 7.802314 6.356142 7.549517 39 H 8.816789 7.033959 9.704062 8.110293 9.394677 40 H 11.152612 10.246978 12.390326 11.578506 12.591279 41 H 11.227044 9.502891 12.162334 10.583592 11.874609 42 H 9.177480 8.521201 10.292808 9.710321 10.540679 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614913 8.149994 10.323750 8.968905 10.031449 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354990 3.255476 0.000000 34 H 9.991112 2.608151 1.779345 0.000000 35 H 8.268170 3.059467 4.258616 4.745711 0.000000 36 H 9.998104 2.498180 4.714951 4.529435 1.776222 37 H 9.053871 2.475426 4.853186 4.878072 1.774293 38 H 8.716667 4.034416 2.596616 3.460217 3.486850 39 H 10.543843 4.313184 4.529720 4.582422 3.541087 40 H 13.949173 4.494020 6.149578 4.651186 6.446163 41 H 13.019941 5.800372 6.602955 6.118750 5.556934 42 H 11.811263 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667421 5.392692 5.923644 44 H 11.008162 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918574 7.088656 6.704775 46 H 4.597874 5.574036 4.486512 6.014022 3.823001 47 H 2.675311 8.954793 7.711365 9.131663 8.198083 48 H 2.675982 8.049678 6.697064 8.348072 6.086810 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986573 4.819061 0.000000 39 H 3.160636 4.704101 2.417849 0.000000 40 H 4.943003 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419907 7.186386 4.509242 5.359048 4.690387 43 H 6.815657 5.592483 6.666628 8.346203 9.352678 44 H 7.264373 8.337993 3.665572 4.669478 7.148535 45 H 8.005268 6.735980 7.466498 9.319493 11.188407 46 H 5.530233 4.930940 4.381885 6.019723 9.493512 47 H 9.738511 8.532595 8.828253 10.760032 13.291495 48 H 7.848812 7.210250 6.450174 8.087613 11.922261 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814441 4.166836 9.292444 0.000000 45 H 11.663849 9.210665 2.258230 10.080962 0.000000 46 H 8.486112 7.980018 4.793834 7.413041 4.297529 47 H 13.212369 11.098812 4.705960 11.244833 2.453100 48 H 10.529131 10.123562 6.345223 8.946843 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739911 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1685675005 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1448 724. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0073 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 0.000000549 -0.000002874 -0.000001934 2 9 0.000000384 -0.000002043 -0.000000406 3 9 -0.000000245 0.000001382 0.000000287 4 8 -0.000000271 0.000001346 0.000000581 5 7 0.000000096 -0.000000845 0.000002739 6 7 0.000000031 -0.000000251 -0.000001309 7 7 -0.000000188 0.000000392 0.000003457 8 7 0.000000060 -0.000000890 0.000004986 9 7 -0.000000423 0.000002072 -0.000000549 10 6 0.000000014 0.000000097 0.000000158 11 6 0.000000104 -0.000000338 -0.000001439 12 6 0.000000193 -0.000001202 0.000001278 13 6 -0.000000054 0.000000436 0.000000162 14 6 -0.000000114 0.000000982 -0.000002539 15 6 0.000000304 -0.000000953 -0.000001589 16 6 0.000000135 -0.000000655 -0.000000046 17 6 -0.000000380 0.000001830 0.000000481 18 6 0.000000181 -0.000001129 -0.000001580 19 6 0.000000030 -0.000000355 -0.000000068 20 6 -0.000000388 0.000002177 0.000000566 21 6 0.000000175 -0.000001610 0.000003741 22 6 0.000000530 -0.000002595 -0.000001833 23 6 -0.000000208 0.000001079 0.000000191 24 6 0.000000150 -0.000000480 -0.000001299 25 6 -0.000000120 0.000000244 0.000004791 26 6 0.000000261 -0.000001337 -0.000001608 27 6 -0.000000205 0.000001042 -0.000000844 28 6 0.000000125 -0.000000718 -0.000001302 29 6 -0.000000380 0.000001723 -0.000000716 30 6 -0.000000192 0.000000825 -0.000000895 31 6 -0.000000029 0.000001561 -0.000000843 32 1 0.000000256 -0.000001206 -0.000001819 33 1 0.000000207 -0.000001331 0.000001311 34 1 0.000000374 -0.000002230 0.000000940 35 1 -0.000000285 0.000001852 -0.000002214 36 1 -0.000000205 0.000001437 -0.000002524 37 1 -0.000000032 0.000000642 -0.000003688 38 1 -0.000000302 0.000001414 0.000001683 39 1 -0.000000510 0.000002690 0.000000750 40 1 0.000000226 -0.000001231 -0.000000303 41 1 -0.000000614 0.000003290 0.000000815 42 1 0.000000400 -0.000002661 0.000003369 43 1 0.000000692 -0.000003497 -0.000002017 44 1 -0.000000346 0.000001149 0.000005651 45 1 0.000000496 -0.000002456 -0.000001973 46 1 -0.000000282 0.000001668 -0.000000656 47 1 0.000000298 -0.000001299 -0.000001613 48 1 -0.000000497 0.000002856 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000056 Search for a local minimum. Step number 269 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 269 Trust test= 0.00D+00 RLast= 4.70D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.02009594D-11. 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=T Rises=F RFO-DIIS coefs: 0.06617 0.93383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 0.00000 -0.00000 -0.00000 3.30801 R2 3.23620 -0.00000 0.00000 -0.00000 -0.00000 3.23620 R3 2.55608 0.00000 0.00000 -0.00000 -0.00000 2.55608 R4 2.53337 -0.00000 -0.00000 0.00000 0.00000 2.53337 R5 2.65581 -0.00000 -0.00000 0.00000 0.00000 2.65581 R6 1.84679 -0.00000 -0.00000 0.00000 0.00000 1.84679 R7 2.55359 0.00000 0.00000 -0.00000 -0.00000 2.55359 R8 2.73928 0.00000 0.00000 -0.00000 -0.00000 2.73928 R9 2.53670 0.00000 0.00000 -0.00000 -0.00000 2.53670 R10 2.45395 -0.00000 -0.00000 0.00000 0.00000 2.45395 R11 2.60281 -0.00000 -0.00000 0.00000 0.00000 2.60281 R12 2.50157 -0.00000 -0.00000 0.00000 0.00000 2.50157 R13 2.50196 0.00000 -0.00000 0.00000 0.00000 2.50196 R14 2.55755 0.00000 -0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 -0.00000 0.00000 0.00000 2.19825 R16 2.95210 -0.00000 0.00000 -0.00000 -0.00000 2.95210 R17 2.92385 -0.00000 -0.00000 0.00000 0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 0.00000 2.90092 R19 2.89348 -0.00000 0.00000 0.00000 0.00000 2.89348 R20 2.84544 0.00000 -0.00000 0.00000 -0.00000 2.84544 R21 2.06790 0.00000 0.00000 -0.00000 -0.00000 2.06790 R22 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R23 2.05957 0.00000 0.00000 -0.00000 -0.00000 2.05957 R24 2.63772 0.00000 0.00000 -0.00000 -0.00000 2.63772 R25 2.64005 0.00000 0.00000 -0.00000 -0.00000 2.64005 R26 2.06155 -0.00000 -0.00000 0.00000 0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06573 -0.00000 -0.00000 0.00000 0.00000 2.06573 R29 2.61780 0.00000 0.00000 -0.00000 -0.00000 2.61780 R30 2.62994 -0.00000 -0.00000 0.00000 0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 R32 2.59592 0.00000 0.00000 -0.00000 -0.00000 2.59592 R33 2.77839 0.00000 0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 0.00000 2.62141 R35 2.04737 0.00000 0.00000 -0.00000 0.00000 2.04737 R36 2.61977 -0.00000 -0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R38 2.04308 0.00000 0.00000 -0.00000 0.00000 2.04308 R39 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 0.00000 -0.00000 2.65223 R41 2.65136 0.00000 0.00000 -0.00000 -0.00000 2.65136 R42 2.04363 -0.00000 -0.00000 0.00000 0.00000 2.04363 R43 2.61729 0.00000 -0.00000 0.00000 0.00000 2.61729 R44 2.05027 -0.00000 -0.00000 0.00000 0.00000 2.05027 R45 2.61899 0.00000 0.00000 -0.00000 -0.00000 2.61899 R46 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 0.00000 2.65149 R48 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 -0.00000 0.00000 2.64934 R50 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1.92750 A55 2.14419 0.00000 0.00000 0.00000 0.00000 2.14419 A56 2.21148 0.00000 0.00000 -0.00000 -0.00000 2.21148 A57 1.92305 -0.00000 -0.00000 0.00000 -0.00000 1.92305 A58 2.10626 0.00000 0.00000 0.00000 0.00000 2.10626 A59 2.25387 0.00000 -0.00000 -0.00000 -0.00000 2.25387 A60 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 A61 2.08526 0.00000 0.00000 -0.00000 0.00000 2.08526 A62 2.12878 0.00000 0.00000 -0.00000 -0.00000 2.12878 A63 2.12581 -0.00000 -0.00000 -0.00000 -0.00000 2.12581 A64 2.08528 -0.00000 -0.00000 0.00000 -0.00000 2.08528 A65 2.07209 0.00000 0.00000 -0.00000 0.00000 2.07209 A66 2.00244 0.00000 0.00000 -0.00000 -0.00000 2.00244 A67 2.12285 -0.00000 -0.00000 0.00000 0.00000 2.12285 A68 2.15788 -0.00000 -0.00000 0.00000 0.00000 2.15788 A69 2.10988 0.00000 -0.00000 -0.00000 -0.00000 2.10988 A70 2.10136 -0.00000 -0.00000 0.00000 -0.00000 2.10136 A71 2.07193 -0.00000 0.00000 -0.00000 0.00000 2.07193 A72 2.11027 0.00000 -0.00000 0.00000 -0.00000 2.11027 A73 2.07330 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0.00000 0.00000 1.06248 D62 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D63 1.93419 0.00000 0.00000 0.00000 0.00000 1.93419 D64 -1.23864 0.00000 0.00000 0.00000 0.00000 -1.23864 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94280 0.00000 0.00000 0.00000 0.00000 0.94280 D67 -0.10384 0.00000 0.00000 0.00000 0.00000 -0.10384 D68 3.00651 0.00000 0.00000 0.00000 0.00000 3.00651 D69 -0.00043 0.00000 -0.00000 0.00000 -0.00000 -0.00043 D70 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D71 3.13564 0.00000 -0.00000 0.00000 -0.00000 3.13564 D72 -0.00500 -0.00000 0.00000 -0.00000 -0.00000 -0.00500 D73 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D74 0.00734 0.00000 -0.00000 0.00000 0.00000 0.00734 D75 0.00425 -0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12887 0.00000 -0.00000 0.00000 0.00000 -3.12887 D77 -3.13852 -0.00000 0.00000 -0.00000 0.00000 -3.13852 D78 0.00312 -0.00000 0.00000 -0.00000 0.00000 0.00312 D79 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 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3.14010 D116 -0.00037 -0.00000 0.00000 -0.00000 -0.00000 -0.00037 D117 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 0.00000 -0.00000 3.13796 D120 -0.00253 -0.00000 -0.00000 0.00000 -0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.647261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717551 2.571030 2 9 0 -3.569021 -1.119699 1.742117 3 9 0 -7.011748 -1.113240 -1.426507 4 8 0 -0.871376 0.273067 -1.265553 5 7 0 -2.120329 2.042579 0.712819 6 7 0 1.547397 -1.021881 0.237514 7 7 0 -1.811950 2.737052 -0.404598 8 7 0 -3.473010 3.764848 0.721315 9 7 0 8.646052 0.961562 -1.665543 10 6 0 -1.558781 -0.215589 -0.141356 11 6 0 -0.888445 -1.567467 0.262993 12 6 0 -1.430074 0.804259 1.015050 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806242 -2.524837 -0.929125 15 6 0 0.476068 -1.387616 0.873741 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518173 -0.259372 -1.770197 18 6 0 2.649623 -0.972642 1.061986 19 6 0 -5.304879 -1.123489 0.181525 20 6 0 -4.850660 -0.472847 -2.110418 21 6 0 -3.111910 2.667144 1.367510 22 6 0 2.402366 -1.318567 2.368223 23 6 0 -5.723345 -0.901792 -1.122331 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653392 3.757818 -0.355656 26 6 0 5.123519 -0.588447 1.258144 27 6 0 4.012542 -0.142347 -0.838917 28 6 0 6.332660 -0.196567 0.707994 29 6 0 5.216845 0.251256 -1.400589 30 6 0 6.386793 0.227273 -0.628473 31 6 0 7.632065 0.631926 -1.200410 32 1 0 -1.531292 -2.011223 1.029337 33 1 0 -0.370851 1.027307 1.166613 34 1 0 -1.849755 0.411548 1.941049 35 1 0 -0.150372 -2.115432 -1.698764 36 1 0 -1.797040 -2.688993 -1.360413 37 1 0 -0.407151 -3.490120 -0.606787 38 1 0 -1.063172 1.229315 -1.327841 39 1 0 -2.812917 0.067725 -2.525796 40 1 0 -5.990691 -1.460192 0.949702 41 1 0 -5.210855 -0.312614 -3.120344 42 1 0 -3.526571 2.297228 2.294932 43 1 0 3.085493 -1.356998 3.204654 44 1 0 -2.666587 4.519256 -1.123480 45 1 0 5.103893 -0.920135 2.290968 46 1 0 3.102755 -0.125615 -1.428298 47 1 0 7.237918 -0.218701 1.305258 48 1 0 5.258022 0.578609 -2.434088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803023 7 N 5.937860 4.750811 6.550338 2.774373 1.351300 8 N 7.162863 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851140 15.796476 9.550678 11.078816 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535787 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143443 5.873026 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636237 11.137371 5.196569 6.605738 25 C 7.079824 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722196 12.439753 6.561251 7.726125 27 C 4.975674 8.068274 11.082547 4.920085 6.692824 28 C 6.079267 9.998243 13.545095 7.484222 8.744531 29 C 6.293515 9.431201 12.304511 6.089757 7.842796 30 C 6.767552 10.322416 13.489060 7.286219 8.801450 31 C 8.192396 11.712855 14.749168 8.511259 10.037906 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939524 2.532281 5.194759 36 H 4.783735 3.902345 5.447986 3.104778 5.175962 37 H 3.818121 4.597137 7.066979 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871823 3.461617 6.134073 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188430 6.698279 44 H 8.013482 6.389354 7.120200 4.612277 3.131186 45 H 4.435789 8.692554 12.674607 7.055239 7.966028 46 H 4.905847 7.453344 10.162606 3.997393 6.046987 47 H 6.778647 10.853229 14.536702 8.521241 9.645784 48 H 7.116990 9.911691 12.426778 6.247267 8.153912 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612265 10.682330 12.665985 0.000000 10 C 3.231406 2.975143 4.500262 10.384963 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427783 1.547233 13 C 4.673094 3.425792 4.413726 11.829574 1.535099 14 C 3.026473 5.382755 7.028211 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928535 2.577940 17 C 5.502029 3.708721 4.733288 12.225793 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226299 3.868046 20 C 6.837349 4.737829 5.279649 13.580010 3.844457 21 C 6.049374 2.198897 1.323978 12.262059 3.605417 22 C 2.314933 6.472792 7.941880 7.775208 4.817181 23 C 7.397789 5.390300 5.499143 14.499888 4.333218 24 C 2.453921 6.697904 8.592392 5.395663 5.551378 25 C 6.390930 1.323776 1.353400 11.713765 4.126992 26 C 3.744089 7.869205 9.650890 4.833085 6.837453 27 C 2.830057 6.511857 8.586850 4.834392 5.615300 28 C 4.878652 8.728039 10.575640 3.510943 7.937040 29 C 4.215342 7.521645 9.610483 3.512008 6.907439 30 C 5.072482 8.577209 10.561822 2.592093 7.972801 31 C 6.467294 9.708465 11.697475 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956698 2.732892 4.161228 9.451453 2.160266 34 H 4.061698 3.303249 3.920119 11.111795 2.194169 35 H 2.797757 5.289830 7.174567 9.319125 2.831703 36 H 4.064220 5.509606 6.985309 11.066970 2.767778 37 H 3.259648 6.386862 7.987360 10.143911 3.502204 38 H 3.785932 1.919978 4.054047 9.718784 1.934199 39 H 5.275931 3.553409 4.964693 11.525926 2.708999 40 H 7.584332 6.075595 5.804475 15.064483 4.730885 41 H 7.579725 5.313030 5.865505 13.991206 4.713961 42 H 6.402702 3.228132 2.152452 12.870203 4.015214 43 H 3.358863 7.333000 8.684137 7.746893 5.836769 44 H 7.093248 2.103200 2.150051 11.871261 4.960903 45 H 4.108003 8.274659 9.898290 5.633974 7.127679 46 H 2.448951 5.779027 7.937080 5.653882 4.836759 47 H 5.845272 9.672652 11.442624 3.493067 8.914854 48 H 4.844354 7.665651 9.815274 3.495149 7.235757 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450114 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704350 8.343389 6.610281 4.731303 27 C 5.221575 5.827120 7.066219 5.376344 4.121958 28 C 7.363542 7.833006 9.447711 7.685371 5.978774 29 C 6.584058 7.093847 8.336227 6.648800 5.507580 30 C 7.546184 8.008589 9.450228 7.707415 6.308817 31 C 8.920648 9.330612 10.749540 9.013532 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750273 39 H 3.762284 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359232 6.877080 8.609979 6.919087 4.862492 46 H 4.568268 5.232701 6.222547 4.613642 3.713693 47 H 8.303208 8.732970 10.430745 8.661365 6.875695 48 H 7.046910 7.528486 8.586660 6.976502 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821777 4.537022 4.997878 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246304 5.580869 5.079932 26 C 9.131699 9.162859 2.511223 10.497469 10.528286 27 C 8.122983 7.588982 2.482009 9.424344 8.960038 28 C 10.328021 10.157967 3.780524 11.686260 11.536309 29 C 9.444116 8.757733 3.762024 10.728451 10.118440 30 C 10.474149 9.982420 4.273626 11.797281 11.356350 31 C 11.819737 11.200307 5.702437 13.128432 12.564515 32 H 2.737829 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749615 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556737 3.846056 4.094837 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802244 7.096307 4.396609 5.369696 43 H 7.580030 8.340403 2.220076 8.921445 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537627 45 H 9.253805 9.553517 2.745285 10.622317 10.893364 46 H 7.362256 6.631099 2.669138 8.618328 7.990160 47 H 11.258325 11.187206 4.656185 12.625497 12.564439 48 H 9.784765 8.841073 4.629541 11.014238 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810691 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934561 0.000000 26 C 8.856248 3.028204 11.109424 1.403498 9.053989 27 C 7.969904 3.776494 9.769574 1.403040 7.738185 28 C 9.891193 4.411627 12.214528 2.425657 9.875102 29 C 9.103133 4.958787 11.004304 2.426308 8.679198 30 C 10.008110 5.219718 12.172680 2.803571 9.708971 31 C 11.232511 6.624900 13.443413 4.232401 10.783108 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648765 3.870787 34 H 2.647583 4.610457 5.110172 6.051155 4.137416 35 H 6.406698 4.867428 5.732646 4.897982 6.524118 36 H 6.152939 5.780641 4.320491 6.397099 6.580596 37 H 7.008956 4.632463 5.935246 5.357782 7.592185 38 H 3.678261 5.671203 5.128457 5.624172 3.141222 39 H 4.690864 7.285081 3.373465 7.429857 4.283894 40 H 5.049441 8.513264 2.162546 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847410 5.545497 42 H 1.081154 6.944900 5.170806 8.200656 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483305 6.223466 8.496760 1.081442 45 H 9.012256 2.731842 11.352534 2.165179 9.437337 46 H 7.364653 4.040699 8.865445 2.146876 7.026012 47 H 10.744808 5.071702 13.204323 3.408799 10.789316 48 H 9.427082 5.900528 11.158079 3.409678 8.775974 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727752 4.960279 6.829733 6.197993 7.037623 34 H 7.077634 6.511646 8.297117 7.818508 8.630013 35 H 6.236098 4.686390 7.176645 5.873427 7.026260 36 H 7.691766 6.364637 8.751144 7.605344 8.718685 37 H 6.518127 5.549338 7.615852 6.801275 7.744492 38 H 6.947425 5.280471 7.802313 6.356139 7.549515 39 H 8.816789 7.033959 9.704062 8.110293 9.394677 40 H 11.152611 10.246977 12.390325 11.578505 12.591278 41 H 11.227044 9.502891 12.162334 10.583592 11.874609 42 H 9.177478 8.521195 10.292804 9.710314 10.540673 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614912 8.149987 10.323747 8.968897 10.031443 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255477 0.000000 34 H 9.991108 2.608152 1.779345 0.000000 35 H 8.268172 3.059467 4.258615 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529435 1.776222 37 H 9.053874 2.475426 4.853185 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541087 40 H 13.949172 4.494020 6.149578 4.651186 6.446164 41 H 13.019942 5.800371 6.602956 6.118750 5.556935 42 H 11.811257 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667422 5.392692 5.923644 44 H 11.008156 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918574 7.088656 6.704774 46 H 4.597874 5.574036 4.486505 6.014017 3.823004 47 H 2.675311 8.954793 7.711363 9.131662 8.198083 48 H 2.675982 8.049679 6.697058 8.348067 6.086813 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815656 5.592482 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005268 6.735979 7.466499 9.319493 11.188406 46 H 5.530235 4.930944 4.381880 6.019722 9.493511 47 H 9.738511 8.532595 8.828253 10.760032 13.291494 48 H 7.848815 7.210254 6.450170 8.087612 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663850 9.210664 2.258231 10.080962 0.000000 46 H 8.486112 7.980011 4.793834 7.413033 4.297529 47 H 13.212370 11.098810 4.705960 11.244831 2.453100 48 H 10.529131 10.123554 6.345223 8.946833 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1686210306 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= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-50065.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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2256 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1473 486. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1794.20700227 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 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 0.000000554 -0.000002858 -0.000001937 2 9 0.000000386 -0.000002056 -0.000000409 3 9 -0.000000246 0.000001372 0.000000281 4 8 -0.000000263 0.000001356 0.000000580 5 7 0.000000103 -0.000000844 0.000002751 6 7 0.000000032 -0.000000265 -0.000001330 7 7 -0.000000161 0.000000411 0.000003478 8 7 0.000000041 -0.000000917 0.000004972 9 7 -0.000000379 0.000002044 -0.000000570 10 6 0.000000003 0.000000098 0.000000157 11 6 0.000000112 -0.000000347 -0.000001449 12 6 0.000000194 -0.000001202 0.000001277 13 6 -0.000000060 0.000000436 0.000000176 14 6 -0.000000115 0.000000988 -0.000002541 15 6 0.000000286 -0.000000952 -0.000001576 16 6 0.000000137 -0.000000651 -0.000000057 17 6 -0.000000379 0.000001848 0.000000487 18 6 0.000000199 -0.000001129 -0.000001549 19 6 0.000000034 -0.000000375 -0.000000080 20 6 -0.000000393 0.000002189 0.000000563 21 6 0.000000169 -0.000001622 0.000003721 22 6 0.000000513 -0.000002589 -0.000001830 23 6 -0.000000205 0.000001076 0.000000210 24 6 0.000000136 -0.000000471 -0.000001306 25 6 -0.000000135 0.000000265 0.000004800 26 6 0.000000284 -0.000001277 -0.000001586 27 6 -0.000000177 0.000001014 -0.000000884 28 6 0.000000132 -0.000000647 -0.000001385 29 6 -0.000000284 0.000001670 -0.000000681 30 6 -0.000000133 0.000000838 -0.000000928 31 6 -0.000000217 0.000001527 -0.000000756 32 1 0.000000256 -0.000001210 -0.000001819 33 1 0.000000210 -0.000001330 0.000001311 34 1 0.000000375 -0.000002232 0.000000938 35 1 -0.000000287 0.000001856 -0.000002212 36 1 -0.000000204 0.000001436 -0.000002523 37 1 -0.000000029 0.000000641 -0.000003690 38 1 -0.000000305 0.000001412 0.000001687 39 1 -0.000000512 0.000002702 0.000000749 40 1 0.000000231 -0.000001240 -0.000000306 41 1 -0.000000615 0.000003296 0.000000815 42 1 0.000000398 -0.000002665 0.000003363 43 1 0.000000691 -0.000003496 -0.000002019 44 1 -0.000000346 0.000001148 0.000005654 45 1 0.000000485 -0.000002428 -0.000001956 46 1 -0.000000286 0.000001643 -0.000000664 47 1 0.000000273 -0.000001280 -0.000001604 48 1 -0.000000504 0.000002817 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000010 Search for a local minimum. Step number 270 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 270 DE= -3.32D-11 DEPred=-3.65D-12 R= 9.10D+00 Trust test= 9.10D+00 RLast= 6.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00058 0.00232 0.00299 0.00331 0.00506 Eigenvalues --- 0.00585 0.00925 0.01266 0.01464 0.01492 Eigenvalues --- 0.01803 0.01896 0.01959 0.02057 0.02066 Eigenvalues --- 0.02125 0.02132 0.02158 0.02163 0.02174 Eigenvalues --- 0.02188 0.02189 0.02203 0.02211 0.02231 Eigenvalues --- 0.02242 0.02261 0.02268 0.02300 0.02472 Eigenvalues --- 0.02506 0.02747 0.02861 0.03872 0.04784 Eigenvalues --- 0.04856 0.04966 0.05298 0.05581 0.05626 Eigenvalues --- 0.05695 0.05822 0.05926 0.06372 0.06932 Eigenvalues --- 0.07240 0.07769 0.08142 0.09335 0.12368 Eigenvalues --- 0.14580 0.15013 0.15679 0.15968 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16009 0.16017 Eigenvalues --- 0.16035 0.16102 0.16139 0.16945 0.17303 Eigenvalues --- 0.17949 0.18829 0.20033 0.21720 0.21985 Eigenvalues --- 0.22569 0.22736 0.23356 0.23742 0.24145 Eigenvalues --- 0.24175 0.24627 0.24779 0.24936 0.25029 Eigenvalues --- 0.25126 0.25649 0.25799 0.26080 0.26947 Eigenvalues --- 0.27482 0.28380 0.29165 0.29512 0.30457 Eigenvalues --- 0.32204 0.32894 0.33756 0.34436 0.34483 Eigenvalues --- 0.34521 0.34552 0.34826 0.35048 0.35267 Eigenvalues --- 0.35395 0.35413 0.35462 0.35482 0.35545 Eigenvalues --- 0.35580 0.35621 0.35671 0.36015 0.36116 Eigenvalues --- 0.36295 0.41364 0.42100 0.42275 0.42386 Eigenvalues --- 0.42976 0.43942 0.44814 0.45694 0.46264 Eigenvalues --- 0.46632 0.47000 0.47276 0.47420 0.47619 Eigenvalues --- 0.47782 0.48647 0.49245 0.50058 0.52280 Eigenvalues --- 0.53103 0.54134 0.55859 0.56784 0.61242 Eigenvalues --- 0.63939 0.66167 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-9.87167349D-14. 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: 1.01162 -0.01162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 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 3.30801 0.00000 -0.00000 0.00000 0.00000 3.30801 R2 3.23620 -0.00000 -0.00000 0.00000 0.00000 3.23620 R3 2.55608 0.00000 -0.00000 0.00000 0.00000 2.55608 R4 2.53337 -0.00000 0.00000 -0.00000 -0.00000 2.53337 R5 2.65581 -0.00000 0.00000 -0.00000 -0.00000 2.65581 R6 1.84679 -0.00000 0.00000 -0.00000 -0.00000 1.84679 R7 2.55359 0.00000 -0.00000 0.00000 0.00000 2.55359 R8 2.73928 0.00000 -0.00000 0.00000 0.00000 2.73928 R9 2.53670 0.00000 -0.00000 0.00000 0.00000 2.53670 R10 2.45395 -0.00000 0.00000 -0.00000 -0.00000 2.45395 R11 2.60281 -0.00000 0.00000 -0.00000 -0.00000 2.60281 R12 2.50157 -0.00000 0.00000 -0.00000 -0.00000 2.50157 R13 2.50196 -0.00000 0.00000 -0.00000 -0.00000 2.50196 R14 2.55755 0.00000 0.00000 0.00000 0.00000 2.55755 R15 2.19825 -0.00000 0.00000 -0.00000 -0.00000 2.19825 R16 2.95210 0.00000 -0.00000 0.00000 0.00000 2.95210 R17 2.92385 -0.00000 0.00000 -0.00000 -0.00000 2.92385 R18 2.90092 0.00000 0.00000 -0.00000 -0.00000 2.90092 R19 2.89348 -0.00000 0.00000 -0.00000 -0.00000 2.89348 R20 2.84544 -0.00000 -0.00000 -0.00000 -0.00000 2.84544 R21 2.06790 0.00000 -0.00000 0.00000 0.00000 2.06790 R22 2.06549 0.00000 -0.00000 0.00000 0.00000 2.06549 R23 2.05957 0.00000 -0.00000 0.00000 0.00000 2.05957 R24 2.63772 0.00000 -0.00000 0.00000 0.00000 2.63772 R25 2.64005 0.00000 -0.00000 0.00000 0.00000 2.64005 R26 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R29 2.61780 0.00000 -0.00000 0.00000 0.00000 2.61780 R30 2.62994 -0.00000 0.00000 -0.00000 -0.00000 2.62994 R31 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 R32 2.59592 0.00000 -0.00000 0.00000 0.00000 2.59592 R33 2.77839 0.00000 -0.00000 -0.00000 -0.00000 2.77839 R34 2.62141 0.00000 0.00000 -0.00000 -0.00000 2.62141 R35 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R36 2.61977 -0.00000 0.00000 0.00000 0.00000 2.61977 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R38 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 R39 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R40 2.65223 -0.00000 -0.00000 -0.00000 -0.00000 2.65223 R41 2.65136 0.00000 -0.00000 0.00000 0.00000 2.65136 R42 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R43 2.61729 -0.00000 0.00000 -0.00000 -0.00000 2.61729 R44 2.05027 -0.00000 0.00000 -0.00000 -0.00000 2.05027 R45 2.61899 0.00000 -0.00000 0.00000 0.00000 2.61899 R46 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R47 2.65149 0.00000 0.00000 -0.00000 -0.00000 2.65149 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.64934 0.00000 0.00000 0.00000 0.00000 2.64934 R50 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R51 2.70010 0.00000 0.00000 0.00000 0.00000 2.70010 A1 1.56276 -0.00000 0.00000 -0.00000 -0.00000 1.56276 A2 1.87047 -0.00000 0.00000 -0.00000 -0.00000 1.87047 A3 2.09761 0.00000 -0.00000 0.00000 0.00000 2.09761 A4 1.91002 0.00000 0.00000 0.00000 0.00000 1.91002 A5 2.27513 -0.00000 0.00000 -0.00000 -0.00000 2.27513 A6 1.95736 -0.00000 -0.00000 -0.00000 -0.00000 1.95736 A7 1.79329 -0.00000 0.00000 -0.00000 -0.00000 1.79329 A8 1.79149 0.00000 -0.00000 0.00000 0.00000 1.79149 A9 1.87345 0.00000 0.00000 -0.00000 -0.00000 1.87345 A10 1.90497 0.00000 0.00000 -0.00000 -0.00000 1.90497 A11 1.93181 -0.00000 -0.00000 0.00000 0.00000 1.93181 A12 1.91905 -0.00000 -0.00000 0.00000 0.00000 1.91905 A13 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A14 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92597 A15 1.94185 0.00000 0.00000 -0.00000 -0.00000 1.94185 A16 1.97195 0.00000 0.00000 -0.00000 -0.00000 1.97195 A17 1.85471 -0.00000 0.00000 0.00000 0.00000 1.85471 A18 1.91966 -0.00000 -0.00000 0.00000 0.00000 1.91966 A19 1.89994 0.00000 -0.00000 0.00000 0.00000 1.89994 A20 1.87207 0.00000 -0.00000 0.00000 0.00000 1.87207 A21 1.94727 -0.00000 0.00000 -0.00000 -0.00000 1.94727 A22 1.89235 0.00000 0.00000 0.00000 0.00000 1.89235 A23 1.87717 -0.00000 0.00000 -0.00000 -0.00000 1.87717 A24 1.89522 0.00000 -0.00000 0.00000 0.00000 1.89522 A25 1.94495 -0.00000 -0.00000 0.00000 0.00000 1.94495 A26 1.90592 0.00000 -0.00000 -0.00000 -0.00000 1.90592 A27 2.14868 -0.00000 0.00000 -0.00000 -0.00000 2.14868 A28 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A29 2.02893 0.00000 0.00000 0.00000 0.00000 2.02893 A30 1.92506 -0.00000 -0.00000 0.00000 0.00000 1.92506 A31 1.93099 0.00000 0.00000 0.00000 0.00000 1.93099 A32 1.92000 -0.00000 0.00000 0.00000 0.00000 1.92000 A33 1.89966 0.00000 -0.00000 0.00000 0.00000 1.89966 A34 1.89645 0.00000 0.00000 -0.00000 -0.00000 1.89645 A35 1.89092 -0.00000 -0.00000 -0.00000 -0.00000 1.89092 A36 1.98158 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D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00236 0.00000 -0.00000 0.00000 0.00000 -0.00236 D99 -0.00198 0.00000 -0.00000 0.00000 0.00000 -0.00198 D100 3.13797 0.00000 -0.00000 0.00000 0.00000 3.13797 D101 -3.13731 -0.00000 0.00000 -0.00000 -0.00000 -3.13731 D102 0.01056 -0.00000 0.00000 -0.00000 -0.00000 0.01056 D103 0.00373 -0.00000 0.00000 -0.00000 -0.00000 0.00373 D104 -3.13159 0.00000 0.00000 0.00000 0.00000 -3.13159 D105 3.13808 0.00000 -0.00000 0.00000 0.00000 3.13808 D106 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D107 -0.00297 0.00000 -0.00000 0.00000 0.00000 -0.00297 D108 3.14053 -0.00000 -0.00000 -0.00000 -0.00000 3.14053 D109 -0.00194 0.00000 -0.00000 0.00000 0.00000 -0.00194 D110 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D111 3.13347 -0.00000 -0.00000 -0.00000 -0.00000 3.13347 D112 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00513 D113 0.00044 0.00000 0.00000 0.00000 0.00000 0.00044 D114 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D115 3.14010 0.00000 -0.00000 0.00000 0.00000 3.14010 D116 -0.00037 0.00000 -0.00000 0.00000 0.00000 -0.00037 D117 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13796 -0.00000 -0.00000 -0.00000 -0.00000 3.13796 D120 -0.00253 0.00000 -0.00000 0.00000 0.00000 -0.00253 D121 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D124 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.845197D-13 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7505 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3526 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3406 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4054 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9773 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3513 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4496 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3424 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2986 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3773 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.324 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3534 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1633 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5622 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5472 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5057 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3958 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0909 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3917 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3737 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3872 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0841 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0812 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4035 -DE/DX = 0.0 ! ! R41 R(24,27) 1.403 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0814 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.085 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4031 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.402 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4288 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5393 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1701 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.184 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4363 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3556 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1482 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7479 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6448 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3409 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1467 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6846 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9535 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3146 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3499 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2598 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9843 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2671 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9884 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8583 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2619 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5704 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4239 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5538 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.588 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4372 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2011 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1102 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6399 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2492 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.298 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6378 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0077 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8428 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6586 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3417 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.536 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8135 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6292 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3493 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9786 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6721 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2976 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7832 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9174 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.592 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.991 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4167 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3905 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9315 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.678 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4202 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5445 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0353 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4374 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.853 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7083 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1828 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6795 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1373 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5532 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4768 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9699 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8002 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4777 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7221 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7316 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6303 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6376 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.887 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.399 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7131 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9096 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7916 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2987 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8348 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.27 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8949 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.808 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.315 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8769 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8381 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0294 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1325 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9765 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9817 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3819 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.7951 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2375 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5778 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.4585 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3245 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3146 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.346 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0454 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.3752 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1611 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8722 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.634 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.8296 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.8629 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2433 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8467 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.4186 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.9781 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4113 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7346 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.226 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5947 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3237 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9487 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4091 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9935 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4649 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8137 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.648 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.6466 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.9962 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.2624 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9677 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3895 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.4544 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.251 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.8937 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.4165 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.0227 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.3423 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.0861 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.4747 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.8449 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4251 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.8643 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.8162 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.4047 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.9256 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5662 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.1035 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4765 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.8538 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5815 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9009 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5706 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.3893 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1283 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4586 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6418 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8758 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7939 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.8208 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.9691 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.192 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.0181 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9499 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.2602 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0244 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9697 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6588 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2865 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9349 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4203 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2434 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2712 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8237 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1789 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1228 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8746 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.044 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9706 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4605 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4661 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0655 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.7297 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8705 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0754 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.3009 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.7311 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.9017 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.0662 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9954 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0979 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0021 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9047 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9587 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1354 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1136 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7924 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7548 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.605 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2135 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4267 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.799 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0919 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.17 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9392 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1114 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.94 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5347 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2939 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0251 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9104 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9144 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0212 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0373 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9741 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.792 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1449 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0801 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9831 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.984 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749365 -1.717551 2.571030 2 9 0 -3.569021 -1.119699 1.742117 3 9 0 -7.011748 -1.113240 -1.426507 4 8 0 -0.871376 0.273067 -1.265553 5 7 0 -2.120329 2.042579 0.712819 6 7 0 1.547397 -1.021881 0.237514 7 7 0 -1.811950 2.737052 -0.404598 8 7 0 -3.473010 3.764848 0.721315 9 7 0 8.646052 0.961562 -1.665543 10 6 0 -1.558781 -0.215589 -0.141356 11 6 0 -0.888445 -1.567467 0.262993 12 6 0 -1.430074 0.804259 1.015050 13 6 0 -3.037043 -0.461439 -0.474263 14 6 0 -0.806242 -2.524837 -0.929125 15 6 0 0.476068 -1.387616 0.873741 16 6 0 -3.968786 -0.897417 0.469185 17 6 0 -3.518173 -0.259372 -1.770197 18 6 0 2.649623 -0.972642 1.061986 19 6 0 -5.304879 -1.123489 0.181525 20 6 0 -4.850660 -0.472847 -2.110418 21 6 0 -3.111910 2.667144 1.367510 22 6 0 2.402366 -1.318567 2.368223 23 6 0 -5.723345 -0.901792 -1.122331 24 6 0 3.944635 -0.566128 0.496867 25 6 0 -2.653392 3.757818 -0.355656 26 6 0 5.123519 -0.588447 1.258144 27 6 0 4.012542 -0.142347 -0.838917 28 6 0 6.332660 -0.196567 0.707994 29 6 0 5.216845 0.251256 -1.400589 30 6 0 6.386793 0.227273 -0.628473 31 6 0 7.632065 0.631926 -1.200410 32 1 0 -1.531292 -2.011223 1.029337 33 1 0 -0.370851 1.027307 1.166613 34 1 0 -1.849755 0.411548 1.941049 35 1 0 -0.150372 -2.115432 -1.698764 36 1 0 -1.797040 -2.688993 -1.360413 37 1 0 -0.407151 -3.490120 -0.606787 38 1 0 -1.063172 1.229315 -1.327841 39 1 0 -2.812917 0.067725 -2.525796 40 1 0 -5.990691 -1.460192 0.949702 41 1 0 -5.210855 -0.312614 -3.120344 42 1 0 -3.526571 2.297228 2.294932 43 1 0 3.085493 -1.356998 3.204654 44 1 0 -2.666587 4.519256 -1.123480 45 1 0 5.103893 -0.920135 2.290968 46 1 0 3.102755 -0.125615 -1.428298 47 1 0 7.237918 -0.218701 1.305258 48 1 0 5.258022 0.578609 -2.434088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437677 0.000000 3 F 8.751020 4.678951 0.000000 4 O 4.616137 4.273542 6.296977 0.000000 5 N 5.081994 3.627419 6.201765 2.933430 0.000000 6 N 2.562442 5.333960 8.719877 3.128347 4.803023 7 N 5.937860 4.750811 6.550338 2.774373 1.351300 8 N 7.162863 4.990998 6.397777 4.786302 2.189984 9 N 9.353281 12.851140 15.796476 9.550678 11.078816 10 C 3.865290 2.899301 5.673820 1.405393 2.478764 11 C 2.834075 3.094155 6.368326 2.392552 3.840874 12 C 3.678390 2.967379 6.386946 2.407376 1.449562 13 C 5.018816 2.372476 4.138827 2.419867 2.918841 14 C 3.914423 4.091808 6.383439 2.818810 5.028329 15 C 1.750525 4.145914 7.837973 3.024905 4.305044 16 C 5.229849 1.352618 3.591635 3.738087 3.481340 17 C 6.259746 3.616503 3.612793 2.746578 3.663102 18 C 2.538324 6.257455 9.977698 4.400757 5.653841 19 C 6.535787 2.334237 2.345053 4.868300 4.521904 20 C 7.404425 4.111331 2.355449 4.135805 4.663984 21 C 5.965187 3.832684 6.107911 4.205308 1.342362 22 C 1.712523 6.007414 10.152225 5.143443 5.873026 23 C 7.496823 3.590774 1.340602 4.994238 5.001882 24 C 3.979659 7.636237 11.137371 5.196569 6.605738 25 C 7.079824 5.387876 6.623382 4.018331 2.089938 26 C 4.704442 8.722196 12.439753 6.561251 7.726125 27 C 4.975674 8.068274 11.082547 4.920085 6.692824 28 C 6.079267 9.998243 13.545095 7.484222 8.744531 29 C 6.293515 9.431201 12.304511 6.089757 7.842796 30 C 6.767552 10.322416 13.489060 7.286219 8.801450 31 C 8.192396 11.712855 14.749168 8.511259 10.037906 32 H 2.768475 2.335639 6.072309 3.304540 4.108583 33 H 3.280475 3.894757 7.443636 2.595155 2.073012 34 H 3.418386 2.310880 6.349140 3.355398 2.059616 35 H 4.381664 4.951596 6.939524 2.532281 5.194759 36 H 4.783735 3.902345 5.447986 3.104778 5.175962 37 H 3.818121 4.597137 7.066979 3.848513 5.940294 38 H 5.212533 4.606712 6.393970 0.977280 2.437883 39 H 6.469520 4.494079 4.498143 2.323781 3.855950 40 H 6.937095 2.570670 2.609464 5.841141 5.225440 41 H 8.360012 5.195241 2.598711 4.755455 5.458152 42 H 5.871823 3.461617 6.134073 4.881018 2.132005 43 H 2.447238 6.817469 11.111316 6.188430 6.698279 44 H 8.013482 6.389354 7.120200 4.612277 3.131186 45 H 4.435789 8.692554 12.674607 7.055239 7.966028 46 H 4.905847 7.453344 10.162606 3.997393 6.046987 47 H 6.778647 10.853229 14.536702 8.521241 9.645784 48 H 7.116990 9.911691 12.426778 6.247267 8.153912 6 7 8 9 10 6 N 0.000000 7 N 5.082036 0.000000 8 N 6.953511 2.254588 0.000000 9 N 7.612265 10.682330 12.665985 0.000000 10 C 3.231406 2.975143 4.500262 10.384963 0.000000 11 C 2.496324 4.452799 5.943368 10.050964 1.562185 12 C 3.578363 2.428357 3.609010 10.427783 1.547233 13 C 4.673094 3.425792 4.413726 11.829574 1.535099 14 C 3.026473 5.382755 7.028211 10.101641 2.553336 15 C 1.298573 4.886928 6.493562 8.872161 2.558257 16 C 5.522448 4.315646 4.695326 12.928535 2.577940 17 C 5.502029 3.708721 4.733288 12.225793 2.548383 18 C 1.377346 5.984842 7.748968 6.865691 4.442052 19 C 6.853257 5.239070 5.248138 14.226299 3.868046 20 C 6.837349 4.737829 5.279649 13.580010 3.844457 21 C 6.049374 2.198897 1.323978 12.262059 3.605417 22 C 2.314933 6.472792 7.941880 7.775208 4.817181 23 C 7.397789 5.390300 5.499143 14.499888 4.333218 24 C 2.453921 6.697904 8.592392 5.395663 5.551378 25 C 6.390930 1.323776 1.353400 11.713765 4.126992 26 C 3.744089 7.869205 9.650890 4.833085 6.837453 27 C 2.830057 6.511857 8.586850 4.834392 5.615300 28 C 4.878652 8.728039 10.575640 3.510943 7.937040 29 C 4.215342 7.521645 9.610483 3.512008 6.907439 30 C 5.072482 8.577209 10.561822 2.592093 7.972801 31 C 6.467294 9.708465 11.697475 1.163263 9.290399 32 H 3.329280 4.968002 6.101487 10.939752 2.143730 33 H 2.956698 2.732892 4.161228 9.451453 2.160266 34 H 4.061698 3.303249 3.920119 11.111795 2.194169 35 H 2.797757 5.289830 7.174567 9.319125 2.831703 36 H 4.064220 5.509606 6.985309 11.066970 2.767778 37 H 3.259648 6.386862 7.987360 10.143911 3.502204 38 H 3.785932 1.919978 4.054047 9.718784 1.934199 39 H 5.275931 3.553409 4.964693 11.525926 2.708999 40 H 7.584332 6.075595 5.804475 15.064483 4.730885 41 H 7.579725 5.313030 5.865505 13.991206 4.713961 42 H 6.402702 3.228132 2.152452 12.870203 4.015214 43 H 3.358863 7.333000 8.684137 7.746893 5.836769 44 H 7.093248 2.103200 2.150051 11.871261 4.960903 45 H 4.108003 8.274659 9.898290 5.633974 7.127679 46 H 2.448951 5.779027 7.937080 5.653882 4.836759 47 H 5.845272 9.672652 11.442624 3.493067 8.914854 48 H 4.844354 7.665651 9.815274 3.495149 7.235757 11 12 13 14 15 11 C 0.000000 12 C 2.546377 0.000000 13 C 2.526523 2.530296 0.000000 14 C 1.531163 3.905364 3.072619 0.000000 15 C 1.505741 2.908206 3.875161 2.487553 0.000000 16 C 3.159111 3.104630 1.395821 3.821708 4.490066 17 C 3.572177 3.639927 1.397055 3.632397 4.921109 18 C 3.675613 4.450114 5.912662 4.279818 2.220806 19 C 4.439442 4.407390 2.451824 4.840977 5.828231 20 C 4.746622 4.806241 2.442609 4.686516 6.173819 21 C 4.908735 2.534391 3.631221 6.127586 5.436770 22 C 3.914509 4.585310 6.196900 4.756339 2.439030 23 C 5.073313 5.090303 2.798235 5.181651 6.530931 24 C 4.941259 5.570815 7.049673 5.332994 3.584387 25 C 5.644149 3.478340 4.238324 6.573628 6.146579 26 C 6.171913 6.704350 8.343389 6.610281 4.731303 27 C 5.221575 5.827120 7.066219 5.376344 4.121958 28 C 7.363542 7.833006 9.447711 7.685371 5.978774 29 C 6.584058 7.093847 8.336227 6.648800 5.507580 30 C 7.546184 8.008589 9.450228 7.707415 6.308817 31 C 8.920648 9.330612 10.749540 9.013532 7.719387 32 H 1.094283 2.817337 2.632476 2.150599 2.107746 33 H 2.795940 1.093012 3.466615 4.147217 2.575829 34 H 2.767036 1.089875 2.829397 4.236647 3.128193 35 H 2.166450 4.186529 3.545133 1.090927 2.745893 36 H 2.172283 4.240319 2.699050 1.092994 3.442680 37 H 2.164430 4.703023 4.013328 1.093136 2.718927 38 H 3.222308 2.409239 2.735583 3.783998 3.750273 39 H 3.762284 3.871992 2.130501 3.646571 4.948969 40 H 5.149368 5.092272 3.427713 5.616224 6.467613 41 H 5.630706 5.713422 3.427732 5.394069 7.032029 42 H 5.101407 2.874430 3.939330 6.406797 5.623075 43 H 4.948722 5.464041 7.198743 5.796342 3.499027 44 H 6.490939 4.461331 5.036472 7.288203 6.982572 45 H 6.359232 6.877080 8.609979 6.919087 4.862492 46 H 4.568268 5.232701 6.222547 4.613642 3.713693 47 H 8.303208 8.732970 10.430745 8.661365 6.875695 48 H 7.046910 7.528486 8.586660 6.976502 6.137984 16 17 18 19 20 16 C 0.000000 17 C 2.371705 0.000000 18 C 6.645330 6.824348 0.000000 19 C 1.385280 2.783565 8.004503 0.000000 20 C 2.759042 1.391705 8.158933 2.425417 0.000000 21 C 3.774563 4.309844 6.821777 4.537022 4.997878 22 C 6.661478 7.300767 1.373701 8.013821 8.566204 23 C 2.368844 2.386465 8.653489 1.387193 1.386322 24 C 7.920401 7.805587 1.470261 9.271656 9.174086 25 C 4.907325 4.345870 7.246304 5.580869 5.079932 26 C 9.131699 9.162859 2.511223 10.497469 10.528286 27 C 8.122983 7.588982 2.482009 9.424344 8.960038 28 C 10.328021 10.157967 3.780524 11.686260 11.536309 29 C 9.444116 8.757733 3.762024 10.728451 10.118440 30 C 10.474149 9.982420 4.273626 11.797281 11.356350 31 C 11.819737 11.200307 5.702437 13.128432 12.564515 32 H 2.737829 3.854098 4.308105 3.968226 4.821085 33 H 4.139578 4.492887 3.624087 5.471832 5.749615 34 H 2.893106 4.123966 4.788856 4.170149 5.118786 35 H 4.556737 3.846056 4.094837 5.575695 4.996023 36 H 3.357627 3.005542 5.346652 4.139240 3.846869 37 H 4.534872 4.633542 4.297252 5.496373 5.577598 38 H 4.024287 2.904978 4.934038 5.079956 4.225500 39 H 3.352229 1.084116 6.617695 3.867615 2.148756 40 H 2.153070 3.866932 8.654787 1.083423 3.411577 41 H 3.843104 2.165849 8.928305 3.401278 1.084143 42 H 3.706030 4.802244 7.096307 4.396609 5.369696 43 H 7.580030 8.340403 2.220076 8.921445 9.592405 44 H 5.794191 4.896808 7.949799 6.364290 5.537627 45 H 9.253805 9.553517 2.745285 10.622317 10.893364 46 H 7.362256 6.631099 2.669138 8.618328 7.990160 47 H 11.258325 11.187206 4.656185 12.625497 12.564439 48 H 9.784765 8.841073 4.629541 11.014238 10.168371 21 22 23 24 25 21 C 0.000000 22 C 6.877104 0.000000 23 C 5.075058 8.853522 0.000000 24 C 7.810691 2.539041 9.808380 0.000000 25 C 2.090242 7.664848 5.632439 7.934561 0.000000 26 C 8.856248 3.028204 11.109424 1.403498 9.053989 27 C 7.969904 3.776494 9.769574 1.403040 7.738185 28 C 9.891193 4.411627 12.214528 2.425657 9.875102 29 C 9.103133 4.958787 11.004304 2.426308 8.679198 30 C 10.008110 5.219718 12.172680 2.803571 9.708971 31 C 11.232511 6.624900 13.443413 4.232401 10.783108 32 H 4.949730 4.212607 4.840850 5.688374 6.038141 33 H 3.200442 3.825928 6.132690 4.648765 3.870787 34 H 2.647583 4.610457 5.110172 6.051155 4.137416 35 H 6.406698 4.867428 5.732646 4.897982 6.524118 36 H 6.152939 5.780641 4.320491 6.397099 6.580596 37 H 7.008956 4.632463 5.935246 5.357782 7.592185 38 H 3.678261 5.671203 5.128457 5.624172 3.141222 39 H 4.690864 7.285081 3.373465 7.429857 4.283894 40 H 5.049441 8.513264 2.162546 9.985746 6.330021 41 H 5.781468 9.439144 2.145188 9.847410 5.545497 42 H 1.081154 6.944900 5.170806 8.200656 3.149823 43 H 7.614237 1.080627 9.824746 2.948849 8.471832 44 H 3.135867 8.483305 6.223466 8.496760 1.081442 45 H 9.012256 2.731842 11.352534 2.165179 9.437337 46 H 7.364653 4.040699 8.865445 2.146876 7.026012 47 H 10.744808 5.071702 13.204323 3.408799 10.789316 48 H 9.427082 5.900528 11.158079 3.409678 8.775974 26 27 28 29 30 26 C 0.000000 27 C 2.414734 0.000000 28 C 1.385012 2.789054 0.000000 29 C 2.789744 1.385909 2.427285 0.000000 30 C 2.412588 2.412048 1.403109 1.401969 0.000000 31 C 3.718413 3.719022 2.452928 2.453216 1.428831 32 H 6.809049 6.141430 8.077003 7.520685 8.393764 33 H 5.727752 4.960279 6.829733 6.197993 7.037623 34 H 7.077634 6.511646 8.297117 7.818508 8.630013 35 H 6.236098 4.686390 7.176645 5.873427 7.026260 36 H 7.691766 6.364637 8.751144 7.605344 8.718685 37 H 6.518127 5.549338 7.615852 6.801275 7.744492 38 H 6.947425 5.280471 7.802313 6.356139 7.549515 39 H 8.816789 7.033959 9.704062 8.110293 9.394677 40 H 11.152611 10.246977 12.390325 11.578505 12.591278 41 H 11.227044 9.502891 12.162334 10.583592 11.874609 42 H 9.177478 8.521195 10.292804 9.710314 10.540673 43 H 2.921150 4.322645 4.257229 5.323288 5.301071 44 H 9.614912 8.149987 10.323747 8.968897 10.031443 45 H 1.084955 3.404730 2.130546 3.874598 3.389029 46 H 3.393328 1.084141 3.873121 2.147598 3.398405 47 H 2.147002 3.873805 1.084761 3.409868 2.159310 48 H 3.874621 2.148387 3.410047 1.084885 2.158195 31 32 33 34 35 31 C 0.000000 32 H 9.794137 0.000000 33 H 8.354985 3.255477 0.000000 34 H 9.991108 2.608152 1.779345 0.000000 35 H 8.268172 3.059467 4.258615 4.745711 0.000000 36 H 9.998105 2.498180 4.714950 4.529435 1.776222 37 H 9.053874 2.475426 4.853185 4.878072 1.774293 38 H 8.716665 4.034416 2.596616 3.460217 3.486850 39 H 10.543842 4.313184 4.529720 4.582422 3.541087 40 H 13.949172 4.494020 6.149578 4.651186 6.446164 41 H 13.019942 5.800371 6.602956 6.118750 5.556935 42 H 11.811257 4.913818 3.583905 2.548084 6.842506 43 H 6.635640 5.145359 4.667422 5.392692 5.923644 44 H 11.008156 6.969266 4.765359 5.189587 7.119086 45 H 4.581514 6.841627 5.918574 7.088656 6.704774 46 H 4.597874 5.574036 4.486505 6.014017 3.823004 47 H 2.675311 8.954793 7.711363 9.131662 8.198083 48 H 2.675982 8.049679 6.697058 8.348067 6.086813 36 37 38 39 40 36 H 0.000000 37 H 1.772441 0.000000 38 H 3.986572 4.819061 0.000000 39 H 3.160635 4.704100 2.417849 0.000000 40 H 4.943005 6.141594 6.058143 4.950946 0.000000 41 H 4.516488 6.284113 4.774294 2.499650 4.300041 42 H 6.419908 7.186386 4.509242 5.359049 4.690388 43 H 6.815656 5.592482 6.666629 8.346204 9.352677 44 H 7.264372 8.337993 3.665572 4.669479 7.148535 45 H 8.005268 6.735979 7.466499 9.319493 11.188406 46 H 5.530235 4.930944 4.381880 6.019722 9.493511 47 H 9.738511 8.532595 8.828253 10.760032 13.291494 48 H 7.848815 7.210254 6.450170 8.087612 11.922260 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.484546 7.609228 0.000000 44 H 5.814442 4.166836 9.292445 0.000000 45 H 11.663850 9.210664 2.258231 10.080962 0.000000 46 H 8.486112 7.980011 4.793834 7.413033 4.297529 47 H 13.212370 11.098810 4.705960 11.244831 2.453100 48 H 10.529131 10.123554 6.345223 8.946833 4.959450 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.480468 4.305624 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): 0.2739910 0.0624901 0.0595339 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01177 -24.77631 -24.76582 -19.19455 -14.47678 Alpha occ. eigenvalues -- -14.41262 -14.38166 -14.37710 -14.37439 -10.31583 Alpha occ. eigenvalues -- -10.31187 -10.30164 -10.29179 -10.28891 -10.27104 Alpha occ. eigenvalues -- -10.26985 -10.26515 -10.26392 -10.26260 -10.25630 Alpha occ. eigenvalues -- -10.25021 -10.24444 -10.24243 -10.24133 -10.23812 Alpha occ. eigenvalues -- -10.23511 -10.23420 -10.23294 -10.23036 -10.22745 Alpha occ. eigenvalues -- -10.20377 -8.02823 -5.97464 -5.97100 -5.96838 Alpha occ. eigenvalues -- -1.26148 -1.25455 -1.12134 -1.05910 -1.00020 Alpha occ. eigenvalues -- -0.93894 -0.93219 -0.89951 -0.89852 -0.87640 Alpha occ. eigenvalues -- -0.84575 -0.82892 -0.81793 -0.79085 -0.78416 Alpha occ. eigenvalues -- -0.78301 -0.76431 -0.74697 -0.69038 -0.67459 Alpha occ. eigenvalues -- -0.65689 -0.65563 -0.65365 -0.64205 -0.62342 Alpha occ. eigenvalues -- -0.61638 -0.60438 -0.58193 -0.57464 -0.56229 Alpha occ. eigenvalues -- -0.55686 -0.55177 -0.53462 -0.53148 -0.51269 Alpha occ. eigenvalues -- -0.50913 -0.49930 -0.49200 -0.48848 -0.48097 Alpha occ. eigenvalues -- -0.47866 -0.47079 -0.46287 -0.45955 -0.45421 Alpha occ. eigenvalues -- -0.45051 -0.44723 -0.44473 -0.44227 -0.43738 Alpha occ. eigenvalues -- -0.42651 -0.41586 -0.41402 -0.40334 -0.40043 Alpha occ. eigenvalues -- -0.38855 -0.38607 -0.38265 -0.37734 -0.37521 Alpha occ. eigenvalues -- -0.37253 -0.37109 -0.36915 -0.36395 -0.35748 Alpha occ. eigenvalues -- -0.34562 -0.33665 -0.31576 -0.30974 -0.30443 Alpha occ. eigenvalues -- -0.30108 -0.29434 -0.28740 -0.28305 -0.28155 Alpha occ. eigenvalues -- -0.27410 -0.25952 -0.23898 Alpha virt. eigenvalues -- -0.06638 -0.03221 -0.01737 -0.01529 -0.00709 Alpha virt. eigenvalues -- -0.00304 0.01289 0.03275 0.03597 0.04279 Alpha virt. eigenvalues -- 0.08178 0.08770 0.10081 0.10746 0.10858 Alpha virt. eigenvalues -- 0.12447 0.12913 0.13001 0.13842 0.14573 Alpha virt. eigenvalues -- 0.14846 0.15199 0.15619 0.15757 0.16819 Alpha virt. eigenvalues -- 0.17222 0.17603 0.17704 0.18224 0.18483 Alpha virt. eigenvalues -- 0.18972 0.19961 0.20122 0.20905 0.21395 Alpha virt. eigenvalues -- 0.21784 0.22166 0.22774 0.23641 0.24324 Alpha virt. eigenvalues -- 0.25005 0.25403 0.26055 0.26806 0.27498 Alpha virt. eigenvalues -- 0.28965 0.30075 0.30187 0.30960 0.32210 Alpha virt. eigenvalues -- 0.33111 0.33508 0.34418 0.35377 0.36718 Alpha virt. eigenvalues -- 0.37580 0.38281 0.38909 0.40127 0.40642 Alpha virt. eigenvalues -- 0.43393 0.43748 0.44899 0.45229 0.48259 Alpha virt. eigenvalues -- 0.48791 0.50030 0.50445 0.50975 0.51829 Alpha virt. eigenvalues -- 0.52052 0.52681 0.52759 0.53444 0.54177 Alpha virt. eigenvalues -- 0.54314 0.54554 0.54845 0.55049 0.56314 Alpha virt. eigenvalues -- 0.57100 0.57447 0.57570 0.58378 0.58511 Alpha virt. eigenvalues -- 0.58925 0.59215 0.59396 0.59888 0.60365 Alpha virt. eigenvalues -- 0.60805 0.61136 0.61958 0.62216 0.62883 Alpha virt. eigenvalues -- 0.63762 0.64770 0.65021 0.65687 0.65842 Alpha virt. eigenvalues -- 0.65991 0.66079 0.66494 0.66613 0.67765 Alpha virt. eigenvalues -- 0.68660 0.69965 0.71237 0.71383 0.72621 Alpha virt. eigenvalues -- 0.72941 0.73837 0.74559 0.74827 0.75884 Alpha virt. eigenvalues -- 0.76964 0.77521 0.78327 0.78545 0.79056 Alpha virt. eigenvalues -- 0.79302 0.79995 0.80083 0.80772 0.80984 Alpha virt. eigenvalues -- 0.81928 0.82223 0.82783 0.83083 0.83843 Alpha virt. eigenvalues -- 0.84106 0.84414 0.84798 0.85777 0.86357 Alpha virt. eigenvalues -- 0.87136 0.87337 0.87924 0.88210 0.88696 Alpha virt. eigenvalues -- 0.89112 0.89766 0.90318 0.90722 0.91614 Alpha virt. eigenvalues -- 0.92620 0.93443 0.94158 0.95103 0.95443 Alpha virt. eigenvalues -- 0.95665 0.96121 0.97562 0.98154 0.98937 Alpha virt. eigenvalues -- 0.99436 0.99884 1.00504 1.01850 1.02681 Alpha virt. eigenvalues -- 1.03886 1.05012 1.05464 1.07296 1.09299 Alpha virt. eigenvalues -- 1.10579 1.11876 1.12827 1.13522 1.14127 Alpha virt. eigenvalues -- 1.15068 1.15775 1.16702 1.17176 1.17881 Alpha virt. eigenvalues -- 1.18630 1.19197 1.21085 1.22042 1.22128 Alpha virt. eigenvalues -- 1.22811 1.23228 1.25345 1.25946 1.27821 Alpha virt. eigenvalues -- 1.28133 1.28608 1.30117 1.30700 1.31377 Alpha virt. eigenvalues -- 1.32774 1.33297 1.34105 1.35007 1.35868 Alpha virt. eigenvalues -- 1.36405 1.36999 1.37242 1.37558 1.37817 Alpha virt. eigenvalues -- 1.38131 1.38976 1.39380 1.40103 1.41375 Alpha virt. eigenvalues -- 1.42745 1.43087 1.43542 1.44452 1.45408 Alpha virt. eigenvalues -- 1.46665 1.47404 1.48443 1.49280 1.49877 Alpha virt. eigenvalues -- 1.51430 1.51791 1.52191 1.53305 1.54472 Alpha virt. eigenvalues -- 1.56802 1.58258 1.59853 1.62510 1.63219 Alpha virt. eigenvalues -- 1.64630 1.65765 1.67897 1.68775 1.70464 Alpha virt. eigenvalues -- 1.71853 1.73356 1.74851 1.74950 1.75509 Alpha virt. eigenvalues -- 1.76279 1.76812 1.77264 1.77976 1.79680 Alpha virt. eigenvalues -- 1.80094 1.80412 1.80924 1.81435 1.81691 Alpha virt. eigenvalues -- 1.81887 1.82992 1.84714 1.85467 1.86036 Alpha virt. eigenvalues -- 1.86985 1.88269 1.89309 1.89894 1.90858 Alpha virt. eigenvalues -- 1.91447 1.91903 1.92372 1.93042 1.93299 Alpha virt. eigenvalues -- 1.93486 1.94011 1.95039 1.95700 1.96498 Alpha virt. eigenvalues -- 1.96617 1.97627 1.97924 1.98128 2.00015 Alpha virt. eigenvalues -- 2.00452 2.00869 2.02850 2.03688 2.05128 Alpha virt. eigenvalues -- 2.05190 2.06101 2.06184 2.06583 2.08201 Alpha virt. eigenvalues -- 2.08329 2.09744 2.10621 2.11331 2.12241 Alpha virt. eigenvalues -- 2.12470 2.12889 2.14370 2.15196 2.16253 Alpha virt. eigenvalues -- 2.17480 2.18261 2.19925 2.21269 2.22170 Alpha virt. eigenvalues -- 2.22793 2.24004 2.24560 2.25831 2.26014 Alpha virt. eigenvalues -- 2.26769 2.27336 2.27879 2.28390 2.29609 Alpha virt. eigenvalues -- 2.29928 2.30918 2.31015 2.31985 2.33218 Alpha virt. eigenvalues -- 2.34655 2.35134 2.35969 2.37039 2.38077 Alpha virt. eigenvalues -- 2.38728 2.39953 2.40000 2.40901 2.41278 Alpha virt. eigenvalues -- 2.42108 2.43892 2.45329 2.45789 2.46904 Alpha virt. eigenvalues -- 2.47901 2.49015 2.49162 2.50013 2.50317 Alpha virt. eigenvalues -- 2.50895 2.52693 2.53739 2.54337 2.55788 Alpha virt. eigenvalues -- 2.57045 2.57210 2.57888 2.58491 2.58800 Alpha virt. eigenvalues -- 2.59143 2.59379 2.60281 2.61173 2.61358 Alpha virt. eigenvalues -- 2.61699 2.64100 2.64757 2.65798 2.66307 Alpha virt. eigenvalues -- 2.67658 2.68513 2.68970 2.69090 2.70235 Alpha virt. eigenvalues -- 2.71921 2.73129 2.75241 2.75991 2.76318 Alpha virt. eigenvalues -- 2.77386 2.78627 2.79534 2.80552 2.82567 Alpha virt. eigenvalues -- 2.83376 2.83751 2.84457 2.87087 2.88976 Alpha virt. eigenvalues -- 2.90055 2.91542 2.91717 2.94149 2.94491 Alpha virt. eigenvalues -- 2.96684 2.98358 3.01631 3.04497 3.05478 Alpha virt. eigenvalues -- 3.05986 3.07246 3.09078 3.10836 3.13253 Alpha virt. eigenvalues -- 3.14244 3.18515 3.19153 3.19983 3.20292 Alpha virt. eigenvalues -- 3.24413 3.26204 3.27098 3.31239 3.32384 Alpha virt. eigenvalues -- 3.36189 3.36925 3.39548 3.40899 3.46128 Alpha virt. eigenvalues -- 3.47379 3.48204 3.48600 3.50491 3.52617 Alpha virt. eigenvalues -- 3.54945 3.56747 3.57677 3.78752 3.79987 Alpha virt. eigenvalues -- 3.84422 3.97388 4.03335 4.06692 4.07939 Alpha virt. eigenvalues -- 4.09295 4.10920 4.14846 4.15505 4.16414 Alpha virt. eigenvalues -- 4.18092 4.19708 4.23207 4.29339 4.32795 Alpha virt. eigenvalues -- 4.36697 4.37940 4.42138 4.43520 4.43888 Alpha virt. eigenvalues -- 4.44790 4.49076 4.53523 4.59895 4.64800 Alpha virt. eigenvalues -- 4.64976 4.76597 4.87393 4.91809 5.31985 Alpha virt. eigenvalues -- 5.70986 Condensed to atoms (all 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0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000449 0.000001 0.000239 3 F 0.000000 0.000000 -0.000022 -0.001605 -0.000969 0.000000 4 O 0.000190 0.285901 0.020523 0.000000 0.000004 0.000001 5 N 0.000001 -0.008840 0.000056 0.000000 -0.000001 -0.041065 6 N -0.000325 0.000027 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057848 0.000069 0.000000 -0.000001 0.002810 8 N 0.000000 0.000337 -0.000001 0.000000 0.000000 -0.029192 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004692 -0.028692 -0.012887 -0.000079 -0.000090 -0.000025 11 C -0.031332 0.006140 -0.000004 0.000002 0.000001 0.000007 12 C -0.000063 -0.008713 0.000539 0.000001 0.000001 0.001558 13 C 0.000018 -0.000233 -0.037433 0.004963 0.003519 0.000055 14 C 0.385653 -0.000020 0.000349 0.000000 -0.000001 -0.000000 15 C -0.002550 0.000005 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000045 0.000020 0.004923 -0.029350 0.000279 0.000123 17 C 0.000006 0.000487 0.370395 -0.000151 -0.030394 0.000001 18 C -0.000067 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000151 0.363458 0.005337 -0.000009 20 C 0.000002 -0.000049 -0.028230 0.005193 0.373968 0.000002 21 C 0.000000 0.001255 -0.000000 0.000001 -0.000000 0.393298 22 C -0.000064 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002874 -0.029016 -0.034920 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000424 0.000014 -0.000000 0.000000 0.005542 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004332 -0.000181 -0.000021 0.000004 0.000000 -0.000003 33 H -0.000001 0.000402 -0.000020 -0.000000 -0.000000 -0.000048 34 H -0.000007 0.000102 -0.000040 -0.000000 0.000000 0.001584 35 H -0.027022 -0.000145 0.000039 0.000000 -0.000000 -0.000000 36 H -0.026763 -0.000049 0.000004 -0.000001 -0.000003 -0.000000 37 H 0.555738 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343774 -0.000201 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000201 0.521700 0.000010 -0.004331 0.000000 40 H 0.000000 -0.000000 0.000010 0.509246 -0.000109 0.000002 41 H 0.000000 0.000001 -0.004331 -0.000109 0.522819 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000002 -0.000000 0.468454 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000002 -0.000000 -0.000000 -0.000099 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000004 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029348 0.000000 -0.000029 0.000123 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18 C -0.005111 0.000000 -0.010538 -0.010859 -0.000164 -0.000156 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005916 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363257 -0.000000 0.004501 0.000666 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005829 0.000000 -0.033983 -0.040099 0.002617 0.002827 25 C 0.000000 0.404293 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002389 -0.000000 0.373869 0.004494 -0.027963 0.000467 27 C -0.000187 0.000000 0.004566 0.376153 0.000531 -0.028119 28 C 0.000080 0.000000 -0.032687 0.000432 0.379724 0.003874 29 C 0.000002 -0.000000 0.000492 -0.033993 0.003798 0.380468 30 C 0.000000 -0.000000 0.003419 0.003561 -0.039121 -0.040117 31 C 0.000000 0.000000 -0.000200 -0.000181 -0.005288 -0.005466 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000016 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000167 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.465687 -0.000000 0.002289 -0.000009 -0.000001 0.000000 44 H -0.000000 0.497601 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002289 -0.000000 0.536582 -0.000130 -0.004263 0.000015 46 H -0.000009 -0.000000 -0.000130 0.519060 0.000014 -0.004200 47 H -0.000001 0.000000 -0.004263 0.000014 0.518602 -0.000130 48 H 0.000000 0.000000 0.000015 -0.004200 -0.000130 0.519377 Mulliken charges: 1 1 S 0.305530 2 F -0.299733 3 F -0.296811 4 O -0.581262 5 N -0.285042 6 N -0.464215 7 N -0.327780 8 N -0.511278 9 N -0.533638 10 C 0.216063 11 C -0.149067 12 C -0.113638 13 C -0.008378 14 C -0.381384 15 C 0.034928 16 C 0.337859 17 C -0.152405 18 C 0.257034 19 C -0.240975 20 C -0.190388 21 C 0.276880 22 C -0.392400 23 C 0.361942 24 C 0.054541 25 C 0.210590 26 C -0.157396 27 C -0.147209 28 C -0.117550 29 C -0.111168 30 C 0.039879 31 C 0.278792 32 H 0.161860 33 H 0.197503 34 H 0.181989 35 H 0.163524 36 H 0.144498 37 H 0.145053 38 H 0.351274 39 H 0.161580 40 H 0.177880 41 H 0.164888 42 H 0.196787 43 H 0.200468 44 H 0.174779 45 H 0.156086 46 H 0.167761 47 H 0.171104 48 H 0.170643 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.305530 2 F -0.299733 3 F -0.296811 4 O -0.229989 5 N -0.285042 6 N -0.464215 7 N -0.327780 8 N -0.511278 9 N -0.533638 10 C 0.216063 11 C 0.012793 12 C 0.265854 13 C -0.008378 14 C 0.071691 15 C 0.034928 16 C 0.337859 17 C 0.009176 18 C 0.257034 19 C -0.063095 20 C -0.025500 21 C 0.473667 22 C -0.191933 23 C 0.361942 24 C 0.054541 25 C 0.385370 26 C -0.001311 27 C 0.020551 28 C 0.053554 29 C 0.059475 30 C 0.039879 31 C 0.278792 Electronic spatial extent (au): = 17426.7379 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2914 Y= -3.2163 Z= 5.2623 Tot= 8.1262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -249.4373 YY= -190.1113 ZZ= -165.4128 XY= -4.9050 XZ= 25.3866 YZ= -6.0787 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7835 YY= 11.5425 ZZ= 36.2410 XY= -4.9050 XZ= 25.3866 YZ= -6.0787 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -613.4474 YYY= 9.4381 ZZZ= -36.9765 XYY= 11.5134 XXY= -138.4344 XXZ= 223.5124 XZZ= -27.8200 YZZ= 15.4757 YYZ= -36.7740 XYZ= 24.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25447.3383 YYYY= -3007.1637 ZZZZ= -1931.9650 XXXY= -687.9579 XXXZ= 1645.7836 YYYX= 361.1625 YYYZ= 31.9300 ZZZX= 37.6375 ZZZY= 142.1072 XXYY= -3887.6289 XXZZ= -3366.5074 YYZZ= -813.3882 XXYZ= 84.8777 YYXZ= 56.6611 ZZXY= -48.5976 N-N= 3.091168621031D+03 E-N=-1.038232696397D+04 KE= 1.781236515434D+03 EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 9 10:29:16 2023. Job cpu time: 1 days 15 hours 27 minutes 18.6 seconds. Elapsed time: 0 days 9 hours 52 minutes 30.8 seconds. File lengths (MBytes): RWF= 400 Int= 0 D2E= 0 Chk= 29 Scr= 1